https://launchpad.net/ubuntu/+source/openbabel/3.1.1+dfsg-3ubuntu1/+build/19452298 RUN: /usr/share/launchpad-buildd/bin/builder-prep Kernel version: Linux riscv64-qemu-lcy01-062 5.4.0-21-generic #25-Ubuntu SMP Tue Mar 31 01:57:06 UTC 2020 riscv64 Buildd toolchain package versions: launchpad-buildd_188 python-lpbuildd_188 sbuild_0.79.0-1ubuntu1 git_1:2.25.1-1ubuntu1 dpkg-dev_1.19.7ubuntu2 python-debian_0.1.36build1. Syncing the system clock with the buildd NTP service... 13 Jun 21:54:34 ntpdate[3977896]: adjust time server 10.211.37.1 offset -0.000095 sec RUN: /usr/share/launchpad-buildd/bin/in-target unpack-chroot --backend=chroot --series=groovy --arch=riscv64 PACKAGEBUILD-19452298 --image-type chroot /home/buildd/filecache-default/f3eb94e98b295919e6c8d0c40a2cb7b393a0119c Creating target for build PACKAGEBUILD-19452298 RUN: /usr/share/launchpad-buildd/bin/in-target mount-chroot --backend=chroot --series=groovy --arch=riscv64 PACKAGEBUILD-19452298 Starting target for build PACKAGEBUILD-19452298 RUN: /usr/share/launchpad-buildd/bin/in-target override-sources-list --backend=chroot --series=groovy --arch=riscv64 PACKAGEBUILD-19452298 'deb http://ftpmaster.internal/ubuntu groovy main universe' 'deb http://ftpmaster.internal/ubuntu groovy-security main universe' 'deb http://ftpmaster.internal/ubuntu groovy-updates main universe' 'deb http://ftpmaster.internal/ubuntu groovy-proposed main universe' Overriding sources.list in build-PACKAGEBUILD-19452298 RUN: /usr/share/launchpad-buildd/bin/in-target update-debian-chroot --backend=chroot --series=groovy --arch=riscv64 PACKAGEBUILD-19452298 Updating target for build PACKAGEBUILD-19452298 Get:1 http://ftpmaster.internal/ubuntu groovy InRelease [268 kB] Get:2 http://ftpmaster.internal/ubuntu groovy-security InRelease [89.1 kB] Get:3 http://ftpmaster.internal/ubuntu groovy-updates InRelease [89.1 kB] Get:4 http://ftpmaster.internal/ubuntu groovy-proposed InRelease [119 kB] Get:5 http://ftpmaster.internal/ubuntu groovy/main riscv64 Packages [882 kB] Get:6 http://ftpmaster.internal/ubuntu groovy/main Translation-en [508 kB] Get:7 http://ftpmaster.internal/ubuntu groovy/universe riscv64 Packages [8090 kB] Get:8 http://ftpmaster.internal/ubuntu groovy/universe Translation-en [5174 kB] Get:9 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 Packages [81.1 kB] Get:10 http://ftpmaster.internal/ubuntu groovy-proposed/main Translation-en [52.9 kB] Get:11 http://ftpmaster.internal/ubuntu groovy-proposed/universe riscv64 Packages [650 kB] Get:12 http://ftpmaster.internal/ubuntu groovy-proposed/universe Translation-en [377 kB] Fetched 16.4 MB in 27s (606 kB/s) Reading package lists... Reading package lists... Building dependency tree... Reading state information... Calculating upgrade... The following packages will be REMOVED: libgcc1* The following packages will be upgraded: apt base-files binutils binutils-common binutils-riscv64-linux-gnu bzip2 ca-certificates cpp-9 dash debconf debianutils dpkg dpkg-dev e2fsprogs g++-9 gcc-10-base gcc-8-base gcc-9 gcc-9-base gpg gpg-agent gpgconf gpgv gzip libacl1 libapt-pkg6.0 libatomic1 libbinutils libbz2-1.0 libc-bin libc-dev-bin libc6 libc6-dev libcap-ng0 libcc1-0 libcom-err2 libcrypt-dev libcrypt1 libctf-nobfd0 libctf0 libdebconfclient0 libdpkg-perl libext2fs2 libgcc-9-dev libgcc-s1 libgmp10 libgnutls30 libgomp1 libgpg-error0 libgpm2 libidn2-0 libncursesw6 libperl5.30 libsqlite3-0 libss2 libssl1.1 libstdc++-9-dev libstdc++6 libsystemd0 libtinfo6 libudev1 libunistring2 libzstd1 linux-libc-dev login logsave make ncurses-base ncurses-bin openssl passwd perl perl-base perl-modules-5.30 pkgbinarymangler sysvinit-utils 76 upgraded, 0 newly installed, 1 to remove and 0 not upgraded. Need to get 53.5 MB of archives. After this operation, 228 kB of additional disk space will be used. Get:1 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libcrypt-dev riscv64 1:4.4.16-1ubuntu1 [204 kB] Get:2 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libcrypt1 riscv64 1:4.4.16-1ubuntu1 [94.2 kB] Get:3 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libc6-dev riscv64 2.31-0ubuntu10 [3658 kB] Get:4 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libc-dev-bin riscv64 2.31-0ubuntu10 [62.5 kB] Get:5 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 linux-libc-dev riscv64 5.4.0-27.31 [1063 kB] Get:6 http://ftpmaster.internal/ubuntu groovy/main riscv64 libatomic1 riscv64 10.1.0-3ubuntu1 [7480 B] Get:7 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgomp1 riscv64 10.1.0-3ubuntu1 [83.5 kB] Get:8 http://ftpmaster.internal/ubuntu groovy/main riscv64 gcc-10-base riscv64 10.1.0-3ubuntu1 [20.1 kB] Get:9 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgcc-s1 riscv64 10.1.0-3ubuntu1 [40.4 kB] Get:10 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcc1-0 riscv64 10.1.0-3ubuntu1 [38.1 kB] Get:11 http://ftpmaster.internal/ubuntu groovy/main riscv64 libstdc++6 riscv64 10.1.0-3ubuntu1 [507 kB] Get:12 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libc6 riscv64 2.31-0ubuntu10 [2268 kB] Get:13 http://ftpmaster.internal/ubuntu groovy/main riscv64 base-files riscv64 11ubuntu7 [59.7 kB] Get:14 http://ftpmaster.internal/ubuntu groovy/main riscv64 debianutils riscv64 4.11 [84.5 kB] Get:15 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 dpkg riscv64 1.19.7ubuntu4 [1090 kB] Get:16 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 perl-modules-5.30 all 5.30.3-4 [2740 kB] Get:17 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libperl5.30 riscv64 5.30.3-4 [3444 kB] Get:18 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 perl riscv64 5.30.3-4 [223 kB] Get:19 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 perl-base riscv64 5.30.3-4 [1421 kB] Get:20 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 bzip2 riscv64 1.0.8-3 [32.6 kB] Get:21 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libbz2-1.0 riscv64 1.0.8-3 [34.5 kB] Get:22 http://ftpmaster.internal/ubuntu groovy/main riscv64 debconf all 1.5.74 [121 kB] Get:23 http://ftpmaster.internal/ubuntu groovy/main riscv64 dash riscv64 0.5.10.2-7 [82.0 kB] Get:24 http://ftpmaster.internal/ubuntu groovy/main riscv64 gzip riscv64 1.10-2ubuntu1 [91.7 kB] Get:25 http://ftpmaster.internal/ubuntu groovy/main riscv64 login riscv64 1:4.8.1-1ubuntu6 [216 kB] Get:26 http://ftpmaster.internal/ubuntu groovy/main riscv64 ncurses-bin riscv64 6.2-1 [166 kB] Get:27 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libc-bin riscv64 2.31-0ubuntu10 [511 kB] Get:28 http://ftpmaster.internal/ubuntu groovy/main riscv64 ncurses-base all 6.2-1 [18.7 kB] Get:29 http://ftpmaster.internal/ubuntu groovy/main riscv64 sysvinit-utils riscv64 2.96-3ubuntu1 [19.6 kB] Get:30 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libsystemd0 riscv64 245.6-1ubuntu1 [240 kB] Get:31 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libudev1 riscv64 245.6-1ubuntu1 [66.8 kB] Get:32 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libzstd1 riscv64 1.4.5+dfsg-2 [340 kB] Get:33 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libapt-pkg6.0 riscv64 2.1.6 [804 kB] Get:34 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libgpg-error0 riscv64 1.38-1 [55.2 kB] Get:35 http://ftpmaster.internal/ubuntu groovy/main riscv64 gpgv riscv64 2.2.20-1ubuntu1 [181 kB] Get:36 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libgmp10 riscv64 2:6.2.0+dfsg-5 [232 kB] Get:37 http://ftpmaster.internal/ubuntu groovy/main riscv64 libunistring2 riscv64 0.9.10-4 [361 kB] Get:38 http://ftpmaster.internal/ubuntu groovy/main riscv64 libidn2-0 riscv64 2.3.0-1 [50.5 kB] Get:39 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgnutls30 riscv64 3.6.13-4ubuntu2 [721 kB] Get:40 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 apt riscv64 2.1.6 [1231 kB] Get:41 http://ftpmaster.internal/ubuntu groovy/main riscv64 logsave riscv64 1.45.6-1ubuntu1 [9708 B] Get:42 http://ftpmaster.internal/ubuntu groovy/main riscv64 libext2fs2 riscv64 1.45.6-1ubuntu1 [175 kB] Get:43 http://ftpmaster.internal/ubuntu groovy/main riscv64 e2fsprogs riscv64 1.45.6-1ubuntu1 [496 kB] Get:44 http://ftpmaster.internal/ubuntu groovy/main riscv64 libacl1 riscv64 2.2.53-8 [16.4 kB] Get:45 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcap-ng0 riscv64 0.7.9-2.2 [9948 B] Get:46 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libdebconfclient0 riscv64 0.252ubuntu1 [5704 B] Get:47 http://ftpmaster.internal/ubuntu groovy/main riscv64 libncursesw6 riscv64 6.2-1 [116 kB] Get:48 http://ftpmaster.internal/ubuntu groovy/main riscv64 libtinfo6 riscv64 6.2-1 [78.7 kB] Get:49 http://ftpmaster.internal/ubuntu groovy/main riscv64 passwd riscv64 1:4.8.1-1ubuntu6 [751 kB] Get:50 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcom-err2 riscv64 1.45.6-1ubuntu1 [8564 B] Get:51 http://ftpmaster.internal/ubuntu groovy/main riscv64 libss2 riscv64 1.45.6-1ubuntu1 [9820 B] Get:52 http://ftpmaster.internal/ubuntu groovy/main riscv64 libssl1.1 riscv64 1.1.1f-1ubuntu2 [967 kB] Get:53 http://ftpmaster.internal/ubuntu groovy/main riscv64 openssl riscv64 1.1.1f-1ubuntu2 [595 kB] Get:54 http://ftpmaster.internal/ubuntu groovy/main riscv64 ca-certificates all 20190110ubuntu2 [145 kB] Get:55 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libsqlite3-0 riscv64 3.32.2-2 [488 kB] Get:56 http://ftpmaster.internal/ubuntu groovy/main riscv64 libctf0 riscv64 2.34-7ubuntu1 [39.9 kB] Get:57 http://ftpmaster.internal/ubuntu groovy/main riscv64 binutils-riscv64-linux-gnu riscv64 2.34-7ubuntu1 [646 kB] Get:58 http://ftpmaster.internal/ubuntu groovy/main riscv64 libbinutils riscv64 2.34-7ubuntu1 [279 kB] Get:59 http://ftpmaster.internal/ubuntu groovy/main riscv64 binutils riscv64 2.34-7ubuntu1 [3288 B] Get:60 http://ftpmaster.internal/ubuntu groovy/main riscv64 binutils-common riscv64 2.34-7ubuntu1 [199 kB] Get:61 http://ftpmaster.internal/ubuntu groovy/main riscv64 libctf-nobfd0 riscv64 2.34-7ubuntu1 [40.7 kB] Get:62 http://ftpmaster.internal/ubuntu groovy/main riscv64 g++-9 riscv64 9.3.0-13ubuntu1 [6931 kB] Get:63 http://ftpmaster.internal/ubuntu groovy/main riscv64 gcc-9 riscv64 9.3.0-13ubuntu1 [6789 kB] Get:64 http://ftpmaster.internal/ubuntu groovy/main riscv64 libstdc++-9-dev riscv64 9.3.0-13ubuntu1 [3670 kB] Get:65 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgcc-9-dev riscv64 9.3.0-13ubuntu1 [405 kB] Get:66 http://ftpmaster.internal/ubuntu groovy/main riscv64 cpp-9 riscv64 9.3.0-13ubuntu1 [6047 kB] Get:67 http://ftpmaster.internal/ubuntu groovy/main riscv64 gcc-9-base riscv64 9.3.0-13ubuntu1 [19.6 kB] Get:68 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 dpkg-dev all 1.19.7ubuntu4 [679 kB] Get:69 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libdpkg-perl all 1.19.7ubuntu4 [230 kB] Get:70 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 make riscv64 4.3-3 [158 kB] Get:71 http://ftpmaster.internal/ubuntu groovy/universe riscv64 gcc-8-base riscv64 8.4.0-4ubuntu1 [18.4 kB] Get:72 http://ftpmaster.internal/ubuntu groovy/main riscv64 gpg riscv64 2.2.20-1ubuntu1 [439 kB] Get:73 http://ftpmaster.internal/ubuntu groovy/main riscv64 gpgconf riscv64 2.2.20-1ubuntu1 [110 kB] Get:74 http://ftpmaster.internal/ubuntu groovy/main riscv64 gpg-agent riscv64 2.2.20-1ubuntu1 [202 kB] Get:75 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgpm2 riscv64 1.20.7-6 [14.2 kB] Get:76 http://ftpmaster.internal/ubuntu groovy/main riscv64 pkgbinarymangler all 146 [31.5 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 53.5 MB in 11s (4877 kB/s) (Reading database ... 9817 files and directories currently installed.) 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RUN: /usr/share/launchpad-buildd/bin/sbuild-package PACKAGEBUILD-19452298 riscv64 groovy-proposed -c chroot:build-PACKAGEBUILD-19452298 --arch=riscv64 --dist=groovy-proposed --nolog openbabel_3.1.1+dfsg-3ubuntu1.dsc Initiating build PACKAGEBUILD-19452298 with 8 jobs across 8 processor cores. Kernel reported to sbuild: 5.4.0-21-generic #25-Ubuntu SMP Tue Mar 31 01:57:06 UTC 2020 riscv64 sbuild (Debian sbuild) 0.79.0 (05 February 2020) on riscv64-qemu-lcy01-062.buildd +==============================================================================+ | openbabel 3.1.1+dfsg-3ubuntu1 (riscv64) Sat, 13 Jun 2020 22:01:06 +0000 | +==============================================================================+ Package: openbabel Version: 3.1.1+dfsg-3ubuntu1 Source Version: 3.1.1+dfsg-3ubuntu1 Distribution: groovy-proposed Machine Architecture: riscv64 Host Architecture: riscv64 Build Architecture: riscv64 Build Type: any I: NOTICE: Log filtering will replace 'home/buildd/build-PACKAGEBUILD-19452298/chroot-autobuild' with '<>' I: NOTICE: Log filtering will replace 'build/openbabel-TKy6o0/resolver-UFClnY' with '<>' +------------------------------------------------------------------------------+ | Fetch source files | +------------------------------------------------------------------------------+ Local sources ------------- openbabel_3.1.1+dfsg-3ubuntu1.dsc exists in .; copying to chroot I: NOTICE: Log filtering will replace 'build/openbabel-TKy6o0/openbabel-3.1.1+dfsg' with '<>' I: NOTICE: Log filtering will replace 'build/openbabel-TKy6o0' with '<>' +------------------------------------------------------------------------------+ | Install package build dependencies | +------------------------------------------------------------------------------+ Setup apt archive ----------------- Merged Build-Depends: cmake, debhelper (>= 12), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.0-gtk3-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev, build-essential, fakeroot Filtered Build-Depends: cmake, debhelper (>= 12), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.0-gtk3-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev, build-essential, fakeroot dpkg-deb: building package 'sbuild-build-depends-main-dummy' in '/<>/apt_archive/sbuild-build-depends-main-dummy.deb'. Ign:1 copy:/<>/apt_archive ./ InRelease Get:2 copy:/<>/apt_archive ./ Release [957 B] Ign:3 copy:/<>/apt_archive ./ Release.gpg Get:4 copy:/<>/apt_archive ./ Sources [524 B] Get:5 copy:/<>/apt_archive ./ Packages [610 B] Fetched 2091 B in 1s (3486 B/s) Reading package lists... Reading package lists... Install main build dependencies (apt-based resolver) ---------------------------------------------------- Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following package was automatically installed and is no longer required: libgpm2 Use 'apt autoremove' to remove it. The following additional packages will be installed: adwaita-icon-theme autoconf automake autopoint autotools-dev bsdmainutils cmake cmake-data dbus dbus-user-session dconf-gsettings-backend dconf-service debhelper dh-autoreconf dh-python dh-strip-nondeterminism doxygen dwz file fontconfig fontconfig-config fonts-dejavu-core fonts-lmodern fonts-urw-base35 gettext gettext-base gfortran-9 ghostscript glib-networking glib-networking-common glib-networking-services graphviz groff-base gsettings-desktop-schemas gtk-update-icon-cache hicolor-icon-theme humanity-icon-theme ibverbs-providers icu-devtools intltool-debian libann0 libapache-pom-java libapparmor1 libarchive-zip-perl libarchive13 libargon2-1 libasn1-8-heimdal libatk-bridge2.0-0 libatk1.0-0 libatk1.0-data libatspi2.0-0 libavahi-client3 libavahi-common-data libavahi-common3 libblkid-dev libboost-all-dev libboost-atomic-dev libboost-atomic1.71-dev libboost-atomic1.71.0 libboost-chrono-dev libboost-chrono1.71-dev libboost-chrono1.71.0 libboost-container-dev libboost-container1.71-dev libboost-container1.71.0 libboost-context-dev libboost-context1.71-dev libboost-context1.71.0 libboost-coroutine-dev libboost-coroutine1.71-dev libboost-coroutine1.71.0 libboost-date-time-dev libboost-date-time1.71-dev libboost-date-time1.71.0 libboost-dev libboost-exception-dev libboost-exception1.71-dev libboost-fiber-dev libboost-fiber1.71-dev libboost-fiber1.71.0 libboost-filesystem-dev libboost-filesystem1.71-dev libboost-filesystem1.71.0 libboost-graph-dev libboost-graph-parallel-dev libboost-graph-parallel1.71-dev libboost-graph-parallel1.71.0 libboost-graph1.71-dev libboost-graph1.71.0 libboost-iostreams-dev libboost-iostreams1.71-dev libboost-iostreams1.71.0 libboost-locale-dev libboost-locale1.71-dev libboost-locale1.71.0 libboost-log-dev libboost-log1.71-dev libboost-log1.71.0 libboost-math-dev libboost-math1.71-dev libboost-math1.71.0 libboost-mpi-dev libboost-mpi-python-dev libboost-mpi-python1.71-dev libboost-mpi-python1.71.0 libboost-mpi1.71-dev libboost-mpi1.71.0 libboost-numpy-dev libboost-numpy1.71-dev libboost-numpy1.71.0 libboost-program-options-dev libboost-program-options1.71-dev libboost-program-options1.71.0 libboost-python-dev libboost-python1.71-dev libboost-python1.71.0 libboost-random-dev libboost-random1.71-dev libboost-random1.71.0 libboost-regex-dev libboost-regex1.71-dev libboost-regex1.71.0 libboost-serialization-dev libboost-serialization1.71-dev libboost-serialization1.71.0 libboost-stacktrace-dev libboost-stacktrace1.71-dev libboost-stacktrace1.71.0 libboost-system-dev libboost-system1.71-dev libboost-system1.71.0 libboost-test-dev libboost-test1.71-dev libboost-test1.71.0 libboost-thread-dev libboost-thread1.71-dev libboost-thread1.71.0 libboost-timer-dev libboost-timer1.71-dev libboost-timer1.71.0 libboost-tools-dev libboost-type-erasure-dev libboost-type-erasure1.71-dev libboost-type-erasure1.71.0 libboost-wave-dev libboost-wave1.71-dev libboost-wave1.71.0 libboost1.71-dev libboost1.71-tools-dev libbrotli1 libbsd0 libcairo-gobject2 libcairo-script-interpreter2 libcairo2 libcairo2-dev libcap2 libcbor0.6 libcdt5 libcgraph6 libcolord2 libcommons-logging-java libcommons-parent-java libcoordgen-dev libcoordgen1 libcroco3 libcryptsetup12 libcups2 libcurl4 libdatrie1 libdbus-1-3 libdconf1 libdebhelper-perl libdevmapper1.02.1 libdrm-common libdrm-nouveau2 libdrm-radeon1 libdrm2 libedit2 libegl-dev libegl-mesa0 libegl1 libeigen3-dev libelf1 libepoxy0 libevent-2.1-7 libevent-core-2.1-7 libevent-dev libevent-extra-2.1-7 libevent-openssl-2.1-7 libevent-pthreads-2.1-7 libexpat1 libexpat1-dev libffi-dev libfido2-1 libfile-stripnondeterminism-perl libfontbox-java libfontconfig1 libfontconfig1-dev libfreetype-dev libfreetype6 libfreetype6-dev libfribidi0 libgbm1 libgd3 libgdk-pixbuf2.0-0 libgdk-pixbuf2.0-common libgfortran-9-dev libgfortran5 libgl-dev libgl1 libgl1-mesa-dev libgl1-mesa-dri libglapi-mesa libgles-dev libgles1 libgles2 libglib2.0-0 libglib2.0-bin libglib2.0-data libglib2.0-dev libglib2.0-dev-bin libglu1-mesa libglu1-mesa-dev libglvnd-dev libglvnd0 libglx-dev libglx-mesa0 libglx0 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libgssapi3-heimdal libgtk-3-0 libgtk-3-common libgts-0.7-5 libgvc6 libgvpr2 libharfbuzz0b libhcrypto4-heimdal libheimbase1-heimdal libheimntlm0-heimdal libhwloc-dev libhwloc-plugins libhwloc15 libhx509-5-heimdal libibverbs-dev libibverbs1 libice-dev libice6 libicu-dev libicu66 libidn11 libijs-0.35 libinchi-dev libinchi1 libip4tc2 libjbig0 libjbig2dec0 libjpeg-turbo8 libjpeg8 libjson-c4 libjson-glib-1.0-0 libjson-glib-1.0-common libjsoncpp1 libk5crypto3 libkeyutils1 libkmod2 libkpathsea6 libkrb5-26-heimdal libkrb5-3 libkrb5support0 liblab-gamut1 liblcms2-2 libldap-2.4-2 libldap-common libltdl-dev libltdl7 liblzo2-2 libmaeparser-dev libmaeparser1 libmagic-mgc libmagic1 libmount-dev libmpdec2 libncurses6 libnghttp2-14 libnl-3-200 libnl-3-dev libnl-route-3-200 libnl-route-3-dev libnotify4 libnuma-dev libnuma1 libopengl-dev libopengl0 libopenjp2-7 libopenmpi-dev libopenmpi3 libpam-systemd libpango-1.0-0 libpangocairo-1.0-0 libpangoft2-1.0-0 libpaper-utils libpaper1 libpathplan4 libpciaccess0 libpcre16-3 libpcre2-16-0 libpcre2-32-0 libpcre2-dev libpcre2-posix2 libpcre3-dev libpcre32-3 libpcrecpp0v5 libpdfbox-java libperl-dev libpipeline1 libpixman-1-0 libpixman-1-dev libpmix2 libpng-dev libprocps8 libproxy1v5 libpsl5 libptexenc1 libpthread-stubs0-dev libpython3-dev libpython3-stdlib libpython3.8 libpython3.8-dev libpython3.8-minimal libpython3.8-stdlib librest-0.7-0 librhash0 libroken18-heimdal librtmp1 libsasl2-2 libsasl2-modules-db libseccomp2 libselinux1-dev libsensors-config libsensors5 libsepol1-dev libsigsegv2 libsm-dev libsm6 libsoup-gnome2.4-1 libsoup2.4-1 libssh-4 libsub-override-perl libsynctex2 libteckit0 libtexlua53 libthai-data libthai0 libtiff5 libtool libuchardet0 libuv1 libwayland-client0 libwayland-cursor0 libwayland-egl1 libwayland-server0 libwebp6 libwind0-heimdal libwxbase3.0-0v5 libwxbase3.0-dev libwxgtk3.0-gtk3-0v5 libwxgtk3.0-gtk3-dev libx11-6 libx11-data libx11-dev libx11-xcb1 libxapian30 libxau-dev libxau6 libxaw7 libxcb-dri2-0 libxcb-dri3-0 libxcb-glx0 libxcb-present0 libxcb-render0 libxcb-render0-dev libxcb-shm0 libxcb-shm0-dev libxcb-sync1 libxcb-xfixes0 libxcb1 libxcb1-dev libxcomposite1 libxcursor1 libxdamage1 libxdmcp-dev libxdmcp6 libxext-dev libxext6 libxfixes3 libxi6 libxinerama1 libxkbcommon0 libxml2 libxml2-dev libxmu6 libxnvctrl0 libxpm4 libxrandr2 libxrender-dev libxrender1 libxshmfence1 libxt6 libxxf86vm1 libzzip-0-13 m4 man-db mime-support mpi-default-bin mpi-default-dev ocl-icd-libopencl1 openmpi-bin openmpi-common openssh-client pkg-config po-debconf poppler-data preview-latex-style procps python3 python3-all python3-dev python3-distutils python3-lib2to3 python3-minimal python3-pkg-resources python3-setuptools python3.8 python3.8-dev python3.8-minimal rapidjson-dev shared-mime-info swig swig4.0 systemd systemd-sysv systemd-timesyncd t1utils tex-common texlive-base texlive-binaries texlive-latex-base texlive-latex-extra texlive-latex-recommended texlive-pictures tzdata ubuntu-mono ucf uuid-dev wx-common wx3.0-headers x11-common x11proto-core-dev x11proto-dev x11proto-xext-dev xdg-utils xkb-data xorg-sgml-doctools xtrans-dev zlib1g-dev Suggested packages: autoconf-archive gnu-standards autoconf-doc wamerican | wordlist whois vacation cmake-doc ninja-build dh-make doxygen-latex doxygen-doc doxygen-gui fonts-freefont-otf | fonts-freefont-ttf fonts-texgyre gettext-doc libasprintf-dev libgettextpo-dev gfortran-9-doc libcoarrays-dev ghostscript-x gsfonts graphviz-doc groff lrzip libboost-doc libboost1.71-doc gccxml libboost-contract1.71-dev libmpfrc++-dev libntl-dev xsltproc docbook-xml docbook-xsl default-jdk fop libcairo2-doc colord libavalon-framework-java libcommons-logging-java-doc libexcalibur-logkit-java liblog4j1.2-java cups-common libeigen3-doc freetype2-doc libgd-tools libgirepository1.0-dev libglib2.0-doc libgdk-pixbuf2.0-bin | libgdk-pixbuf2.0-dev libxml2-utils krb5-doc krb5-user gvfs librsvg2-common libice-doc icu-doc liblcms2-utils libtool-doc openmpi-doc pciutils lm-sensors libsm-doc gcj-jdk wx3.0-doc libx11-doc xapian-tools libxcb-doc libxext-doc m4-doc apparmor less www-browser opencl-icd gfortran | fortran-compiler keychain libpam-ssh monkeysphere ssh-askpass libmail-box-perl poppler-utils fonts-japanese-mincho | fonts-ipafont-mincho fonts-japanese-gothic | fonts-ipafont-gothic fonts-arphic-ukai fonts-arphic-uming fonts-nanum python3-doc python3-tk python3-venv python-setuptools-doc python3.8-venv python3.8-doc binfmt-support rapidjson-doc swig-doc swig-examples swig4.0-examples swig4.0-doc systemd-container policykit-1 perl-tk xpdf | pdf-viewer xzdec texlive-latex-base-doc python3-pygments icc-profiles libfile-which-perl libspreadsheet-parseexcel-perl texlive-latex-extra-doc texlive-latex-recommended-doc texlive-luatex texlive-pstricks dot2tex prerex ruby-tcltk | libtcltk-ruby texlive-pictures-doc vprerex Recommended packages: librsvg2-common curl | wget | lynx fonts-liberation at-spi2-core dmsetup libarchive-cpio-perl libgdk-pixbuf2.0-bin xdg-user-dirs fonts-droid-fallback libgtk-3-bin libgts-bin krb5-locales gnome-shell | notification-daemon libcoarrays-openmpi-dev libpng-tools publicsuffix libsasl2-modules xauth libmail-sendmail-perl psmisc networkd-dispatcher libnss-systemd lmodern dvisvgm texlive-fonts-recommended texlive-plain-generic ruby | ruby-interpreter tk zip libfile-mimeinfo-perl libnet-dbus-perl libx11-protocol-perl x11-utils x11-xserver-utils The following NEW packages will be installed: adwaita-icon-theme autoconf automake autopoint autotools-dev bsdmainutils cmake cmake-data dbus dbus-user-session dconf-gsettings-backend dconf-service debhelper dh-autoreconf dh-python dh-strip-nondeterminism doxygen dwz file fontconfig fontconfig-config fonts-dejavu-core fonts-lmodern fonts-urw-base35 gettext gettext-base gfortran-9 ghostscript glib-networking glib-networking-common glib-networking-services graphviz groff-base gsettings-desktop-schemas gtk-update-icon-cache hicolor-icon-theme humanity-icon-theme ibverbs-providers icu-devtools intltool-debian libann0 libapache-pom-java libapparmor1 libarchive-zip-perl libarchive13 libargon2-1 libasn1-8-heimdal libatk-bridge2.0-0 libatk1.0-0 libatk1.0-data libatspi2.0-0 libavahi-client3 libavahi-common-data libavahi-common3 libblkid-dev libboost-all-dev libboost-atomic-dev libboost-atomic1.71-dev libboost-atomic1.71.0 libboost-chrono-dev libboost-chrono1.71-dev libboost-chrono1.71.0 libboost-container-dev libboost-container1.71-dev libboost-container1.71.0 libboost-context-dev libboost-context1.71-dev libboost-context1.71.0 libboost-coroutine-dev libboost-coroutine1.71-dev libboost-coroutine1.71.0 libboost-date-time-dev libboost-date-time1.71-dev libboost-date-time1.71.0 libboost-dev libboost-exception-dev libboost-exception1.71-dev libboost-fiber-dev libboost-fiber1.71-dev libboost-fiber1.71.0 libboost-filesystem-dev libboost-filesystem1.71-dev libboost-filesystem1.71.0 libboost-graph-dev libboost-graph-parallel-dev libboost-graph-parallel1.71-dev libboost-graph-parallel1.71.0 libboost-graph1.71-dev libboost-graph1.71.0 libboost-iostreams-dev libboost-iostreams1.71-dev libboost-iostreams1.71.0 libboost-locale-dev libboost-locale1.71-dev libboost-locale1.71.0 libboost-log-dev libboost-log1.71-dev libboost-log1.71.0 libboost-math-dev libboost-math1.71-dev libboost-math1.71.0 libboost-mpi-dev libboost-mpi-python-dev libboost-mpi-python1.71-dev libboost-mpi-python1.71.0 libboost-mpi1.71-dev libboost-mpi1.71.0 libboost-numpy-dev libboost-numpy1.71-dev libboost-numpy1.71.0 libboost-program-options-dev libboost-program-options1.71-dev libboost-program-options1.71.0 libboost-python-dev libboost-python1.71-dev libboost-python1.71.0 libboost-random-dev libboost-random1.71-dev libboost-random1.71.0 libboost-regex-dev libboost-regex1.71-dev libboost-regex1.71.0 libboost-serialization-dev libboost-serialization1.71-dev libboost-serialization1.71.0 libboost-stacktrace-dev libboost-stacktrace1.71-dev libboost-stacktrace1.71.0 libboost-system-dev libboost-system1.71-dev libboost-system1.71.0 libboost-test-dev libboost-test1.71-dev libboost-test1.71.0 libboost-thread-dev libboost-thread1.71-dev libboost-thread1.71.0 libboost-timer-dev libboost-timer1.71-dev libboost-timer1.71.0 libboost-tools-dev libboost-type-erasure-dev libboost-type-erasure1.71-dev libboost-type-erasure1.71.0 libboost-wave-dev libboost-wave1.71-dev libboost-wave1.71.0 libboost1.71-dev libboost1.71-tools-dev libbrotli1 libbsd0 libcairo-gobject2 libcairo-script-interpreter2 libcairo2 libcairo2-dev libcap2 libcbor0.6 libcdt5 libcgraph6 libcolord2 libcommons-logging-java libcommons-parent-java libcoordgen-dev libcoordgen1 libcroco3 libcryptsetup12 libcups2 libcurl4 libdatrie1 libdbus-1-3 libdconf1 libdebhelper-perl libdevmapper1.02.1 libdrm-common libdrm-nouveau2 libdrm-radeon1 libdrm2 libedit2 libegl-dev libegl-mesa0 libegl1 libeigen3-dev libelf1 libepoxy0 libevent-2.1-7 libevent-core-2.1-7 libevent-dev libevent-extra-2.1-7 libevent-openssl-2.1-7 libevent-pthreads-2.1-7 libexpat1 libexpat1-dev libffi-dev libfido2-1 libfile-stripnondeterminism-perl libfontbox-java libfontconfig1 libfontconfig1-dev libfreetype-dev libfreetype6 libfreetype6-dev libfribidi0 libgbm1 libgd3 libgdk-pixbuf2.0-0 libgdk-pixbuf2.0-common libgfortran-9-dev libgfortran5 libgl-dev libgl1 libgl1-mesa-dev libgl1-mesa-dri libglapi-mesa libgles-dev libgles1 libgles2 libglib2.0-0 libglib2.0-bin libglib2.0-data libglib2.0-dev libglib2.0-dev-bin libglu1-mesa libglu1-mesa-dev libglvnd-dev libglvnd0 libglx-dev libglx-mesa0 libglx0 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libgssapi3-heimdal libgtk-3-0 libgtk-3-common libgts-0.7-5 libgvc6 libgvpr2 libharfbuzz0b libhcrypto4-heimdal libheimbase1-heimdal libheimntlm0-heimdal libhwloc-dev libhwloc-plugins libhwloc15 libhx509-5-heimdal libibverbs-dev libibverbs1 libice-dev libice6 libicu-dev libicu66 libidn11 libijs-0.35 libinchi-dev libinchi1 libip4tc2 libjbig0 libjbig2dec0 libjpeg-turbo8 libjpeg8 libjson-c4 libjson-glib-1.0-0 libjson-glib-1.0-common libjsoncpp1 libk5crypto3 libkeyutils1 libkmod2 libkpathsea6 libkrb5-26-heimdal libkrb5-3 libkrb5support0 liblab-gamut1 liblcms2-2 libldap-2.4-2 libldap-common libltdl-dev libltdl7 liblzo2-2 libmaeparser-dev libmaeparser1 libmagic-mgc libmagic1 libmount-dev libmpdec2 libncurses6 libnghttp2-14 libnl-3-200 libnl-3-dev libnl-route-3-200 libnl-route-3-dev libnotify4 libnuma-dev libnuma1 libopengl-dev libopengl0 libopenjp2-7 libopenmpi-dev libopenmpi3 libpam-systemd libpango-1.0-0 libpangocairo-1.0-0 libpangoft2-1.0-0 libpaper-utils libpaper1 libpathplan4 libpciaccess0 libpcre16-3 libpcre2-16-0 libpcre2-32-0 libpcre2-dev libpcre2-posix2 libpcre3-dev libpcre32-3 libpcrecpp0v5 libpdfbox-java libperl-dev libpipeline1 libpixman-1-0 libpixman-1-dev libpmix2 libpng-dev libprocps8 libproxy1v5 libpsl5 libptexenc1 libpthread-stubs0-dev libpython3-dev libpython3-stdlib libpython3.8 libpython3.8-dev libpython3.8-minimal libpython3.8-stdlib librest-0.7-0 librhash0 libroken18-heimdal librtmp1 libsasl2-2 libsasl2-modules-db libseccomp2 libselinux1-dev libsensors-config libsensors5 libsepol1-dev libsigsegv2 libsm-dev libsm6 libsoup-gnome2.4-1 libsoup2.4-1 libssh-4 libsub-override-perl libsynctex2 libteckit0 libtexlua53 libthai-data libthai0 libtiff5 libtool libuchardet0 libuv1 libwayland-client0 libwayland-cursor0 libwayland-egl1 libwayland-server0 libwebp6 libwind0-heimdal libwxbase3.0-0v5 libwxbase3.0-dev libwxgtk3.0-gtk3-0v5 libwxgtk3.0-gtk3-dev libx11-6 libx11-data libx11-dev libx11-xcb1 libxapian30 libxau-dev libxau6 libxaw7 libxcb-dri2-0 libxcb-dri3-0 libxcb-glx0 libxcb-present0 libxcb-render0 libxcb-render0-dev libxcb-shm0 libxcb-shm0-dev libxcb-sync1 libxcb-xfixes0 libxcb1 libxcb1-dev libxcomposite1 libxcursor1 libxdamage1 libxdmcp-dev libxdmcp6 libxext-dev libxext6 libxfixes3 libxi6 libxinerama1 libxkbcommon0 libxml2 libxml2-dev libxmu6 libxnvctrl0 libxpm4 libxrandr2 libxrender-dev libxrender1 libxshmfence1 libxt6 libxxf86vm1 libzzip-0-13 m4 man-db mime-support mpi-default-bin mpi-default-dev ocl-icd-libopencl1 openmpi-bin openmpi-common openssh-client pkg-config po-debconf poppler-data preview-latex-style procps python3 python3-all python3-dev python3-distutils python3-lib2to3 python3-minimal python3-pkg-resources python3-setuptools python3.8 python3.8-dev python3.8-minimal rapidjson-dev sbuild-build-depends-main-dummy shared-mime-info swig swig4.0 systemd systemd-sysv systemd-timesyncd t1utils tex-common texlive-base texlive-binaries texlive-latex-base texlive-latex-extra texlive-latex-recommended texlive-pictures tzdata ubuntu-mono ucf uuid-dev wx-common wx3.0-headers x11-common x11proto-core-dev x11proto-dev x11proto-xext-dev xdg-utils xkb-data xorg-sgml-doctools xtrans-dev zlib1g-dev 0 upgraded, 469 newly installed, 0 to remove and 0 not upgraded. Need to get 249 MB of archives. After this operation, 1510 MB of additional disk space will be used. Get:1 copy:/<>/apt_archive ./ sbuild-build-depends-main-dummy 0.invalid.0 [1040 B] Get:2 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpython3.8-minimal riscv64 3.8.3-1 [706 kB] Get:3 http://ftpmaster.internal/ubuntu groovy/main riscv64 libexpat1 riscv64 2.2.9-1build1 [68.8 kB] Get:4 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3.8-minimal riscv64 3.8.3-1 [1447 kB] Get:5 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3-minimal riscv64 3.8.2-0ubuntu2 [23.6 kB] Get:6 http://ftpmaster.internal/ubuntu groovy/main riscv64 mime-support all 3.64ubuntu1 [30.6 kB] Get:7 http://ftpmaster.internal/ubuntu groovy/main riscv64 libmpdec2 riscv64 2.4.2-3 [79.2 kB] Get:8 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpython3.8-stdlib riscv64 3.8.3-1 [1560 kB] Get:9 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3.8 riscv64 3.8.3-1 [369 kB] Get:10 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpython3-stdlib riscv64 3.8.2-0ubuntu2 [7072 B] Get:11 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3 riscv64 3.8.2-0ubuntu2 [47.6 kB] Get:12 http://ftpmaster.internal/ubuntu groovy/main riscv64 libapparmor1 riscv64 2.13.3-7ubuntu6 [30.5 kB] Get:13 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcap2 riscv64 1:2.34-2 [16.5 kB] Get:14 http://ftpmaster.internal/ubuntu groovy/main riscv64 libargon2-1 riscv64 0~20171227-0.2 [18.6 kB] Get:15 http://ftpmaster.internal/ubuntu groovy/main riscv64 libdevmapper1.02.1 riscv64 2:1.02.167-1ubuntu3 [118 kB] Get:16 http://ftpmaster.internal/ubuntu groovy/main riscv64 libjson-c4 riscv64 0.13.1+dfsg-7ubuntu1 [26.0 kB] Get:17 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libcryptsetup12 riscv64 2:2.3.3-1ubuntu1 [165 kB] Get:18 http://ftpmaster.internal/ubuntu groovy/main riscv64 libip4tc2 riscv64 1.8.4-3ubuntu2 [17.2 kB] Get:19 http://ftpmaster.internal/ubuntu groovy/main riscv64 libkmod2 riscv64 27+20200310-2ubuntu1 [38.1 kB] Get:20 http://ftpmaster.internal/ubuntu groovy/main riscv64 libseccomp2 riscv64 2.4.3-1ubuntu3 [37.7 kB] Get:21 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 systemd-timesyncd riscv64 245.6-1ubuntu1 [25.7 kB] Get:22 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 systemd riscv64 245.6-1ubuntu1 [3390 kB] Get:23 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 systemd-sysv riscv64 245.6-1ubuntu1 [10.3 kB] Get:24 http://ftpmaster.internal/ubuntu groovy/main riscv64 libbsd0 riscv64 0.10.0-1 [42.0 kB] Get:25 http://ftpmaster.internal/ubuntu groovy/main riscv64 bsdmainutils riscv64 11.1.2ubuntu3 [176 kB] Get:26 http://ftpmaster.internal/ubuntu groovy/main riscv64 libuchardet0 riscv64 0.0.7-1 [67.7 kB] Get:27 http://ftpmaster.internal/ubuntu groovy/main riscv64 groff-base riscv64 1.22.4-5 [815 kB] Get:28 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpipeline1 riscv64 1.5.2-2build1 [23.9 kB] Get:29 http://ftpmaster.internal/ubuntu groovy/main riscv64 man-db riscv64 2.9.2-1 [1081 kB] Get:30 http://ftpmaster.internal/ubuntu groovy/main riscv64 poppler-data all 0.4.9-2 [1475 kB] Get:31 http://ftpmaster.internal/ubuntu groovy/main riscv64 ucf all 3.0042 [56.0 kB] Get:32 http://ftpmaster.internal/ubuntu groovy/universe riscv64 tex-common all 6.15 [33.0 kB] Get:33 http://ftpmaster.internal/ubuntu groovy/main riscv64 libncurses6 riscv64 6.2-1 [86.2 kB] Get:34 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libprocps8 riscv64 2:3.3.16-5ubuntu1 [29.6 kB] Get:35 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 procps riscv64 2:3.3.16-5ubuntu1 [224 kB] Get:36 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libdbus-1-3 riscv64 1.12.18-1ubuntu1 [162 kB] Get:37 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 dbus riscv64 1.12.18-1ubuntu1 [135 kB] Get:38 http://ftpmaster.internal/ubuntu groovy/main riscv64 libmagic-mgc riscv64 1:5.38-5 [218 kB] Get:39 http://ftpmaster.internal/ubuntu groovy/main riscv64 libmagic1 riscv64 1:5.38-5 [70.6 kB] Get:40 http://ftpmaster.internal/ubuntu groovy/main riscv64 file riscv64 1:5.38-5 [22.5 kB] Get:41 http://ftpmaster.internal/ubuntu groovy/main riscv64 libelf1 riscv64 0.176-1.1build1 [41.8 kB] Get:42 http://ftpmaster.internal/ubuntu groovy/main riscv64 libfribidi0 riscv64 1.0.8-2 [23.8 kB] Get:43 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglib2.0-0 riscv64 2.64.3-1 [1124 kB] Get:44 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglib2.0-data all 2.64.3-1 [6408 B] Get:45 http://ftpmaster.internal/ubuntu groovy/main riscv64 tzdata all 2020a-0ubuntu1 [293 kB] Get:46 http://ftpmaster.internal/ubuntu groovy/main riscv64 libicu66 riscv64 66.1-2ubuntu2 [8406 kB] Get:47 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libpam-systemd riscv64 245.6-1ubuntu1 [169 kB] Get:48 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxml2 riscv64 2.9.10+dfsg-5 [559 kB] Get:49 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3-pkg-resources all 46.1.3-1 [127 kB] Get:50 http://ftpmaster.internal/ubuntu groovy/main riscv64 shared-mime-info riscv64 1.15-1 [428 kB] Get:51 http://ftpmaster.internal/ubuntu groovy/main riscv64 xkb-data all 2.29-2 [349 kB] Get:52 http://ftpmaster.internal/ubuntu groovy/main riscv64 gettext-base riscv64 0.19.8.1-10build1 [47.4 kB] Get:53 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcbor0.6 riscv64 0.6.0-0ubuntu1 [18.0 kB] Get:54 http://ftpmaster.internal/ubuntu groovy/main riscv64 libdrm-common all 2.4.101-2 [5540 B] Get:55 http://ftpmaster.internal/ubuntu groovy/main riscv64 libdrm2 riscv64 2.4.101-2 [30.0 kB] Get:56 http://ftpmaster.internal/ubuntu groovy/main riscv64 libedit2 riscv64 3.1-20191231-1 [74.8 kB] Get:57 http://ftpmaster.internal/ubuntu groovy/main riscv64 libfido2-1 riscv64 1.4.0-2 [43.3 kB] Get:58 http://ftpmaster.internal/ubuntu groovy/main riscv64 libkrb5support0 riscv64 1.17-6ubuntu4 [28.3 kB] Get:59 http://ftpmaster.internal/ubuntu groovy/main riscv64 libk5crypto3 riscv64 1.17-6ubuntu4 [91.8 kB] Get:60 http://ftpmaster.internal/ubuntu groovy/main riscv64 libkeyutils1 riscv64 1.6.1-2ubuntu1 [9192 B] Get:61 http://ftpmaster.internal/ubuntu groovy/main riscv64 libkrb5-3 riscv64 1.17-6ubuntu4 [295 kB] Get:62 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgssapi-krb5-2 riscv64 1.17-6ubuntu4 [107 kB] Get:63 http://ftpmaster.internal/ubuntu groovy/main riscv64 libnuma1 riscv64 2.0.12-1 [18.7 kB] Get:64 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpsl5 riscv64 0.21.0-1.1 [50.6 kB] Get:65 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libuv1 riscv64 1.38.0-1ubuntu1 [70.2 kB] Get:66 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxau6 riscv64 1:1.0.9-0ubuntu1 [6788 B] Get:67 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxdmcp6 riscv64 1:1.1.3-0ubuntu1 [9952 B] Get:68 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb1 riscv64 1.14-2 [37.9 kB] Get:69 http://ftpmaster.internal/ubuntu groovy/main riscv64 libx11-data all 2:1.6.9-2ubuntu1 [113 kB] Get:70 http://ftpmaster.internal/ubuntu groovy/main riscv64 libx11-6 riscv64 2:1.6.9-2ubuntu1 [537 kB] Get:71 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxext6 riscv64 2:1.3.4-0ubuntu1 [25.6 kB] Get:72 http://ftpmaster.internal/ubuntu groovy/main riscv64 openssh-client riscv64 1:8.3p1-1 [616 kB] Get:73 http://ftpmaster.internal/ubuntu groovy/main riscv64 hicolor-icon-theme all 0.17-2 [9976 B] Get:74 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgdk-pixbuf2.0-common all 2.40.0+dfsg-5 [4552 B] Get:75 http://ftpmaster.internal/ubuntu groovy/main riscv64 libjpeg-turbo8 riscv64 2.0.3-0ubuntu2 [101 kB] Get:76 http://ftpmaster.internal/ubuntu groovy/main riscv64 libjpeg8 riscv64 8c-2ubuntu8 [2224 B] Get:77 http://ftpmaster.internal/ubuntu groovy/main riscv64 libjbig0 riscv64 2.1-3.1build1 [25.7 kB] Get:78 http://ftpmaster.internal/ubuntu groovy/main riscv64 libwebp6 riscv64 0.6.1-2 [150 kB] Get:79 http://ftpmaster.internal/ubuntu groovy/main riscv64 libtiff5 riscv64 4.1.0+git191117-2build1 [147 kB] Get:80 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgdk-pixbuf2.0-0 riscv64 2.40.0+dfsg-5 [151 kB] Get:81 http://ftpmaster.internal/ubuntu groovy/main riscv64 gtk-update-icon-cache riscv64 3.24.20-1ubuntu1 [27.6 kB] Get:82 http://ftpmaster.internal/ubuntu groovy/main riscv64 humanity-icon-theme all 0.6.15 [1250 kB] Get:83 http://ftpmaster.internal/ubuntu groovy/main riscv64 ubuntu-mono all 19.04-0ubuntu3 [147 kB] Get:84 http://ftpmaster.internal/ubuntu groovy/main riscv64 adwaita-icon-theme all 3.36.1-2ubuntu3 [3454 kB] Get:85 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsigsegv2 riscv64 2.12-2 [13.0 kB] Get:86 http://ftpmaster.internal/ubuntu groovy/main riscv64 m4 riscv64 1.4.18-4 [188 kB] Get:87 http://ftpmaster.internal/ubuntu groovy/main riscv64 autoconf all 2.69-11.1 [321 kB] Get:88 http://ftpmaster.internal/ubuntu groovy/main riscv64 autotools-dev all 20180224.1 [39.6 kB] Get:89 http://ftpmaster.internal/ubuntu groovy/main riscv64 automake all 1:1.16.2-1ubuntu1 [521 kB] Get:90 http://ftpmaster.internal/ubuntu groovy/main riscv64 autopoint all 0.19.8.1-10build1 [412 kB] Get:91 http://ftpmaster.internal/ubuntu groovy/main riscv64 cmake-data all 3.16.3-3ubuntu1 [1612 kB] Get:92 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libarchive13 riscv64 3.4.3-1 [305 kB] Get:93 http://ftpmaster.internal/ubuntu groovy/main riscv64 libbrotli1 riscv64 1.0.7-6.1 [279 kB] Get:94 http://ftpmaster.internal/ubuntu groovy/main riscv64 libroken18-heimdal riscv64 7.7.0+dfsg-2 [36.5 kB] Get:95 http://ftpmaster.internal/ubuntu groovy/main riscv64 libasn1-8-heimdal riscv64 7.7.0+dfsg-2 [145 kB] Get:96 http://ftpmaster.internal/ubuntu groovy/main riscv64 libheimbase1-heimdal riscv64 7.7.0+dfsg-2 [24.6 kB] Get:97 http://ftpmaster.internal/ubuntu groovy/main riscv64 libhcrypto4-heimdal riscv64 7.7.0+dfsg-2 [86.8 kB] Get:98 http://ftpmaster.internal/ubuntu groovy/main riscv64 libwind0-heimdal riscv64 7.7.0+dfsg-2 [47.0 kB] Get:99 http://ftpmaster.internal/ubuntu groovy/main riscv64 libhx509-5-heimdal riscv64 7.7.0+dfsg-2 [89.8 kB] Get:100 http://ftpmaster.internal/ubuntu groovy/main riscv64 libkrb5-26-heimdal riscv64 7.7.0+dfsg-2 [175 kB] Get:101 http://ftpmaster.internal/ubuntu groovy/main riscv64 libheimntlm0-heimdal riscv64 7.7.0+dfsg-2 [13.4 kB] Get:102 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgssapi3-heimdal riscv64 7.7.0+dfsg-2 [83.4 kB] Get:103 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsasl2-modules-db riscv64 2.1.27+dfsg-2 [13.7 kB] Get:104 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsasl2-2 riscv64 2.1.27+dfsg-2 [45.2 kB] Get:105 http://ftpmaster.internal/ubuntu groovy/main riscv64 libldap-common all 2.4.50+dfsg-1ubuntu1 [17.4 kB] Get:106 http://ftpmaster.internal/ubuntu groovy/main riscv64 libldap-2.4-2 riscv64 2.4.50+dfsg-1ubuntu1 [138 kB] Get:107 http://ftpmaster.internal/ubuntu groovy/main riscv64 libnghttp2-14 riscv64 1.41.0-2 [58.1 kB] Get:108 http://ftpmaster.internal/ubuntu groovy/main riscv64 librtmp1 riscv64 2.4+20151223.gitfa8646d.1-2build1 [50.8 kB] Get:109 http://ftpmaster.internal/ubuntu groovy/main riscv64 libssh-4 riscv64 0.9.4-1ubuntu1 [148 kB] Get:110 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcurl4 riscv64 7.68.0-1ubuntu2 [208 kB] Get:111 http://ftpmaster.internal/ubuntu groovy/main riscv64 libjsoncpp1 riscv64 1.7.4-3.1ubuntu2 [73.1 kB] Get:112 http://ftpmaster.internal/ubuntu groovy/main riscv64 librhash0 riscv64 1.3.9-1 [125 kB] Get:113 http://ftpmaster.internal/ubuntu groovy/main riscv64 cmake riscv64 3.16.3-3ubuntu1 [3642 kB] Get:114 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 dbus-user-session riscv64 1.12.18-1ubuntu1 [9420 B] Get:115 http://ftpmaster.internal/ubuntu groovy/main riscv64 libdconf1 riscv64 0.36.0-1 [33.3 kB] Get:116 http://ftpmaster.internal/ubuntu groovy/main riscv64 dconf-service riscv64 0.36.0-1 [25.1 kB] Get:117 http://ftpmaster.internal/ubuntu groovy/main riscv64 dconf-gsettings-backend riscv64 0.36.0-1 [18.4 kB] Get:118 http://ftpmaster.internal/ubuntu groovy/main riscv64 libtool all 2.4.6-14 [161 kB] Get:119 http://ftpmaster.internal/ubuntu groovy/main riscv64 dh-autoreconf all 19 [16.1 kB] Get:120 http://ftpmaster.internal/ubuntu groovy/main riscv64 libdebhelper-perl all 13.1ubuntu1 [64.0 kB] Get:121 http://ftpmaster.internal/ubuntu groovy/main riscv64 libarchive-zip-perl all 1.68-1 [90.2 kB] Get:122 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsub-override-perl all 0.09-2 [9532 B] Get:123 http://ftpmaster.internal/ubuntu groovy/main riscv64 libfile-stripnondeterminism-perl all 1.8.1-1 [17.1 kB] Get:124 http://ftpmaster.internal/ubuntu groovy/main riscv64 dh-strip-nondeterminism all 1.8.1-1 [5232 B] Get:125 http://ftpmaster.internal/ubuntu groovy/main riscv64 dwz riscv64 0.13-5 [147 kB] Get:126 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcroco3 riscv64 0.6.13-1 [71.1 kB] Get:127 http://ftpmaster.internal/ubuntu groovy/main riscv64 gettext riscv64 0.19.8.1-10build1 [844 kB] Get:128 http://ftpmaster.internal/ubuntu groovy/main riscv64 intltool-debian all 0.35.0+20060710.5 [24.9 kB] Get:129 http://ftpmaster.internal/ubuntu groovy/main riscv64 po-debconf all 1.0.21 [233 kB] Get:130 http://ftpmaster.internal/ubuntu groovy/main riscv64 debhelper all 13.1ubuntu1 [885 kB] Get:131 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3-lib2to3 all 3.8.3-2 [74.1 kB] Get:132 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3-distutils all 3.8.3-2 [140 kB] Get:133 http://ftpmaster.internal/ubuntu groovy-proposed/universe riscv64 dh-python all 4.20200315 [85.8 kB] Get:134 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libxapian30 riscv64 1.4.15-1 [631 kB] Get:135 http://ftpmaster.internal/ubuntu groovy/universe riscv64 doxygen riscv64 1.8.17-0ubuntu2 [3906 kB] Get:136 http://ftpmaster.internal/ubuntu groovy/main riscv64 libfreetype6 riscv64 2.10.1-2 [313 kB] Get:137 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 fonts-dejavu-core all 2.37-2 [1041 kB] Get:138 http://ftpmaster.internal/ubuntu groovy/main riscv64 fontconfig-config all 2.13.1-2ubuntu3 [28.8 kB] Get:139 http://ftpmaster.internal/ubuntu groovy/main riscv64 libfontconfig1 riscv64 2.13.1-2ubuntu3 [104 kB] Get:140 http://ftpmaster.internal/ubuntu groovy/main riscv64 fontconfig riscv64 2.13.1-2ubuntu3 [169 kB] Get:141 http://ftpmaster.internal/ubuntu groovy/universe riscv64 fonts-lmodern all 2.004.5-6 [4532 kB] Get:142 http://ftpmaster.internal/ubuntu groovy/main riscv64 fonts-urw-base35 all 20170801.1-3 [6333 kB] Get:143 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgfortran5 riscv64 10.1.0-3ubuntu1 [332 kB] Get:144 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgfortran-9-dev riscv64 9.3.0-13ubuntu1 [887 kB] Get:145 http://ftpmaster.internal/ubuntu groovy/main riscv64 gfortran-9 riscv64 9.3.0-13ubuntu1 [6472 kB] Get:146 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgs9-common all 9.52~dfsg-1ubuntu1 [688 kB] Get:147 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libavahi-common-data riscv64 0.8-3ubuntu1 [25.1 kB] Get:148 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libavahi-common3 riscv64 0.8-3ubuntu1 [18.5 kB] Get:149 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libavahi-client3 riscv64 0.8-3ubuntu1 [22.3 kB] Get:150 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcups2 riscv64 2.3.3-1 [210 kB] Get:151 http://ftpmaster.internal/ubuntu groovy/main riscv64 libidn11 riscv64 1.33-2.2ubuntu2 [44.0 kB] Get:152 http://ftpmaster.internal/ubuntu groovy/main riscv64 libijs-0.35 riscv64 0.35-15 [14.3 kB] Get:153 http://ftpmaster.internal/ubuntu groovy/main riscv64 libjbig2dec0 riscv64 0.18+20200417-1 [56.6 kB] Get:154 http://ftpmaster.internal/ubuntu groovy/main riscv64 liblcms2-2 riscv64 2.9-4 [127 kB] Get:155 http://ftpmaster.internal/ubuntu groovy/main riscv64 libopenjp2-7 riscv64 2.3.1-1ubuntu4 [136 kB] Get:156 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpaper1 riscv64 1.1.28 [12.2 kB] Get:157 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgs9 riscv64 9.52~dfsg-1ubuntu1 [1994 kB] Get:158 http://ftpmaster.internal/ubuntu groovy/main riscv64 ghostscript riscv64 9.52~dfsg-1ubuntu1 [51.6 kB] Get:159 http://ftpmaster.internal/ubuntu groovy/main riscv64 libproxy1v5 riscv64 0.4.15-13 [48.8 kB] Get:160 http://ftpmaster.internal/ubuntu groovy/main riscv64 glib-networking-common all 2.64.2-1 [4832 B] Get:161 http://ftpmaster.internal/ubuntu groovy/main riscv64 glib-networking-services riscv64 2.64.2-1 [9604 B] Get:162 http://ftpmaster.internal/ubuntu groovy/main riscv64 gsettings-desktop-schemas all 3.36.0-1ubuntu1 [29.0 kB] Get:163 http://ftpmaster.internal/ubuntu groovy/main riscv64 glib-networking riscv64 2.64.2-1 [50.6 kB] Get:164 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libann0 riscv64 1.1.2+doc-7build1 [25.5 kB] Get:165 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libcdt5 riscv64 2.42.2-4 [16.7 kB] Get:166 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libcgraph6 riscv64 2.42.2-4 [35.1 kB] Get:167 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxpm4 riscv64 1:3.5.12-1 [31.5 kB] Get:168 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgd3 riscv64 2.3.0-2 [108 kB] Get:169 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libgts-0.7-5 riscv64 0.7.6+darcs121130-4 [137 kB] Get:170 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpixman-1-0 riscv64 0.38.4-0ubuntu1 [146 kB] Get:171 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-render0 riscv64 1.14-2 [12.8 kB] Get:172 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-shm0 riscv64 1.14-2 [5032 B] Get:173 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxrender1 riscv64 1:0.9.10-1 [16.8 kB] Get:174 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcairo2 riscv64 1.16.0-4ubuntu1 [531 kB] Get:175 http://ftpmaster.internal/ubuntu groovy/main riscv64 libltdl7 riscv64 2.4.6-14 [35.6 kB] Get:176 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgraphite2-3 riscv64 1.3.14-1 [70.5 kB] Get:177 http://ftpmaster.internal/ubuntu groovy/main riscv64 libharfbuzz0b riscv64 2.6.4-1ubuntu4 [397 kB] Get:178 http://ftpmaster.internal/ubuntu groovy/main riscv64 libthai-data all 0.1.28-3 [134 kB] Get:179 http://ftpmaster.internal/ubuntu groovy/main riscv64 libdatrie1 riscv64 0.2.12-3 [16.3 kB] Get:180 http://ftpmaster.internal/ubuntu groovy/main riscv64 libthai0 riscv64 0.1.28-3 [15.8 kB] Get:181 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpango-1.0-0 riscv64 1.44.7-2ubuntu4 [148 kB] Get:182 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpangoft2-1.0-0 riscv64 1.44.7-2ubuntu4 [29.3 kB] Get:183 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpangocairo-1.0-0 riscv64 1.44.7-2ubuntu4 [21.0 kB] Get:184 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libpathplan4 riscv64 2.42.2-4 [20.2 kB] Get:185 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libgvc6 riscv64 2.42.2-4 [585 kB] Get:186 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libgvpr2 riscv64 2.42.2-4 [151 kB] Get:187 http://ftpmaster.internal/ubuntu groovy/universe riscv64 liblab-gamut1 riscv64 2.42.2-4 [177 kB] Get:188 http://ftpmaster.internal/ubuntu groovy/main riscv64 x11-common all 1:7.7+19ubuntu14 [22.3 kB] Get:189 http://ftpmaster.internal/ubuntu groovy/main riscv64 libice6 riscv64 2:1.0.10-0ubuntu1 [34.7 kB] Get:190 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsm6 riscv64 2:1.2.3-1 [14.6 kB] Get:191 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxt6 riscv64 1:1.1.5-1 [136 kB] Get:192 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxmu6 riscv64 2:1.1.3-0ubuntu1 [40.2 kB] Get:193 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxaw7 riscv64 2:1.0.13-1 [147 kB] Get:194 http://ftpmaster.internal/ubuntu groovy/universe riscv64 graphviz riscv64 2.42.2-4 [524 kB] Get:195 http://ftpmaster.internal/ubuntu groovy/main riscv64 libnl-3-200 riscv64 3.4.0-1 [46.5 kB] Get:196 http://ftpmaster.internal/ubuntu groovy/main riscv64 libnl-route-3-200 riscv64 3.4.0-1 [130 kB] Get:197 http://ftpmaster.internal/ubuntu groovy/main riscv64 libibverbs1 riscv64 29.0-1build1 [48.0 kB] Get:198 http://ftpmaster.internal/ubuntu groovy/main riscv64 ibverbs-providers riscv64 29.0-1build1 [21.7 kB] Get:199 http://ftpmaster.internal/ubuntu groovy/main riscv64 icu-devtools riscv64 66.1-2ubuntu2 [177 kB] Get:200 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libapache-pom-java all 18-1 [4720 B] Get:201 http://ftpmaster.internal/ubuntu groovy/main riscv64 libatk1.0-data all 2.35.1-1ubuntu2 [2964 B] Get:202 http://ftpmaster.internal/ubuntu groovy/main riscv64 libatk1.0-0 riscv64 2.35.1-1ubuntu2 [38.0 kB] Get:203 http://ftpmaster.internal/ubuntu groovy/main riscv64 libatspi2.0-0 riscv64 2.36.0-2 [53.6 kB] Get:204 http://ftpmaster.internal/ubuntu groovy/main riscv64 libatk-bridge2.0-0 riscv64 2.34.2-0ubuntu2 [49.7 kB] Get:205 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost1.71-dev riscv64 1.71.0-6ubuntu8 [9070 kB] Get:206 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-dev riscv64 1.71.0.0ubuntu4 [3504 B] Get:207 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost1.71-tools-dev riscv64 1.71.0-6ubuntu8 [1356 kB] Get:208 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-tools-dev riscv64 1.71.0.0ubuntu4 [3468 B] Get:209 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-atomic1.71.0 riscv64 1.71.0-6ubuntu8 [205 kB] Get:210 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-atomic1.71-dev riscv64 1.71.0-6ubuntu8 [205 kB] Get:211 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-atomic-dev riscv64 1.71.0.0ubuntu4 [3608 B] Get:212 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-chrono1.71.0 riscv64 1.71.0-6ubuntu8 [216 kB] Get:213 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-chrono1.71-dev riscv64 1.71.0-6ubuntu8 [275 kB] Get:214 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-chrono-dev riscv64 1.71.0.0ubuntu4 [3924 B] Get:215 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-container1.71.0 riscv64 1.71.0-6ubuntu8 [231 kB] Get:216 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-container1.71-dev riscv64 1.71.0-6ubuntu8 [284 kB] Get:217 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-container-dev riscv64 1.71.0.0ubuntu4 [3776 B] Get:218 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-date-time1.71.0 riscv64 1.71.0-6ubuntu8 [217 kB] Get:219 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-serialization1.71.0 riscv64 1.71.0-6ubuntu8 [298 kB] Get:220 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-serialization1.71-dev riscv64 1.71.0-6ubuntu8 [673 kB] Get:221 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-date-time1.71-dev riscv64 1.71.0-6ubuntu8 [259 kB] Get:222 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-system1.71.0 riscv64 1.71.0-6ubuntu8 [205 kB] Get:223 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-system1.71-dev riscv64 1.71.0-6ubuntu8 [205 kB] Get:224 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-thread1.71.0 riscv64 1.71.0-6ubuntu8 [246 kB] Get:225 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-thread1.71-dev riscv64 1.71.0-6ubuntu8 [353 kB] Get:226 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-context1.71.0 riscv64 1.71.0-6ubuntu8 [207 kB] Get:227 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-context1.71-dev riscv64 1.71.0-6ubuntu8 [210 kB] Get:228 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-context-dev riscv64 1.71.0.0ubuntu4 [3500 B] Get:229 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-coroutine1.71.0 riscv64 1.71.0-6ubuntu8 [219 kB] Get:230 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-coroutine1.71-dev riscv64 1.71.0-6ubuntu8 [270 kB] Get:231 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-coroutine-dev riscv64 1.71.0.0ubuntu4 [3580 B] Get:232 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-date-time-dev riscv64 1.71.0.0ubuntu4 [3300 B] Get:233 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-exception1.71-dev riscv64 1.71.0-6ubuntu8 [203 kB] Get:234 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-exception-dev riscv64 1.71.0.0ubuntu4 [3292 B] Get:235 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-filesystem1.71.0 riscv64 1.71.0-6ubuntu8 [240 kB] Get:236 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-filesystem1.71-dev riscv64 1.71.0-6ubuntu8 [405 kB] Get:237 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-fiber1.71.0 riscv64 1.71.0-6ubuntu8 [225 kB] Get:238 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-fiber1.71-dev riscv64 1.71.0-6ubuntu8 [322 kB] Get:239 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-fiber-dev riscv64 1.71.0.0ubuntu4 [3728 B] Get:240 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-filesystem-dev riscv64 1.71.0.0ubuntu4 [3336 B] Get:241 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-regex1.71.0 riscv64 1.71.0-6ubuntu8 [452 kB] Get:242 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-graph1.71.0 riscv64 1.71.0-6ubuntu8 [293 kB] Get:243 http://ftpmaster.internal/ubuntu groovy/main riscv64 libicu-dev riscv64 66.1-2ubuntu2 [12.5 MB] Get:244 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-regex1.71-dev riscv64 1.71.0-6ubuntu8 [1602 kB] Get:245 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-test1.71.0 riscv64 1.71.0-6ubuntu8 [421 kB] Get:246 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-test1.71-dev riscv64 1.71.0-6ubuntu8 [2470 kB] Get:247 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-graph1.71-dev riscv64 1.71.0-6ubuntu8 [573 kB] Get:248 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-graph-dev riscv64 1.71.0.0ubuntu4 [3400 B] Get:249 http://ftpmaster.internal/ubuntu groovy/main riscv64 libevent-2.1-7 riscv64 2.1.11-stable-1 [118 kB] Get:250 http://ftpmaster.internal/ubuntu groovy/main riscv64 libevent-core-2.1-7 riscv64 2.1.11-stable-1 [76.1 kB] Get:251 http://ftpmaster.internal/ubuntu groovy/main riscv64 libevent-pthreads-2.1-7 riscv64 2.1.11-stable-1 [6840 B] Get:252 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libhwloc15 riscv64 2.2.0+dfsg-3 [113 kB] Get:253 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpciaccess0 riscv64 0.16-0ubuntu1 [15.5 kB] Get:254 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxnvctrl0 riscv64 440.82-0ubuntu1 [10.3 kB] Get:255 http://ftpmaster.internal/ubuntu groovy/main riscv64 ocl-icd-libopencl1 riscv64 2.2.11-1ubuntu1 [28.8 kB] Get:256 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libhwloc-plugins riscv64 2.2.0+dfsg-3 [12.6 kB] Get:257 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libpmix2 riscv64 3.1.5-1 [389 kB] Get:258 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libopenmpi3 riscv64 4.0.3-6ubuntu2 [1707 kB] Get:259 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-mpi1.71.0 riscv64 1.71.0-6ubuntu8 [254 kB] Get:260 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-graph-parallel1.71.0 riscv64 1.71.0-6ubuntu8 [264 kB] Get:261 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-graph-parallel1.71-dev riscv64 1.71.0-6ubuntu8 [392 kB] Get:262 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-graph-parallel-dev riscv64 1.71.0.0ubuntu4 [3432 B] Get:263 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-iostreams1.71.0 riscv64 1.71.0-6ubuntu8 [234 kB] Get:264 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-iostreams1.71-dev riscv64 1.71.0-6ubuntu8 [341 kB] Get:265 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-iostreams-dev riscv64 1.71.0.0ubuntu4 [3292 B] Get:266 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-locale1.71.0 riscv64 1.71.0-6ubuntu8 [416 kB] Get:267 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-locale1.71-dev riscv64 1.71.0-6ubuntu8 [1755 kB] Get:268 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-locale-dev riscv64 1.71.0.0ubuntu4 [3620 B] Get:269 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-log1.71.0 riscv64 1.71.0-6ubuntu8 [586 kB] Get:270 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-log1.71-dev riscv64 1.71.0-6ubuntu8 [2688 kB] Get:271 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-log-dev riscv64 1.71.0.0ubuntu4 [3500 B] Get:272 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-math1.71.0 riscv64 1.71.0-6ubuntu8 [595 kB] Get:273 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-math1.71-dev riscv64 1.71.0-6ubuntu8 [2578 kB] Get:274 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-math-dev riscv64 1.71.0.0ubuntu4 [3492 B] Get:275 http://ftpmaster.internal/ubuntu groovy/universe riscv64 openmpi-common all 4.0.3-6ubuntu2 [151 kB] Get:276 http://ftpmaster.internal/ubuntu groovy/main riscv64 libnl-3-dev riscv64 3.4.0-1 [144 kB] Get:277 http://ftpmaster.internal/ubuntu groovy/main riscv64 libnl-route-3-dev riscv64 3.4.0-1 [359 kB] Get:278 http://ftpmaster.internal/ubuntu groovy/main riscv64 libibverbs-dev riscv64 29.0-1build1 [241 kB] Get:279 http://ftpmaster.internal/ubuntu groovy/main riscv64 libnuma-dev riscv64 2.0.12-1 [50.7 kB] Get:280 http://ftpmaster.internal/ubuntu groovy/main riscv64 libltdl-dev riscv64 2.4.6-14 [177 kB] Get:281 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libhwloc-dev riscv64 2.2.0+dfsg-3 [367 kB] Get:282 http://ftpmaster.internal/ubuntu groovy/main riscv64 libevent-extra-2.1-7 riscv64 2.1.11-stable-1 [51.6 kB] Get:283 http://ftpmaster.internal/ubuntu groovy/main riscv64 libevent-openssl-2.1-7 riscv64 2.1.11-stable-1 [12.2 kB] Get:284 http://ftpmaster.internal/ubuntu groovy/main riscv64 libevent-dev riscv64 2.1.11-stable-1 [428 kB] Get:285 http://ftpmaster.internal/ubuntu groovy/main riscv64 zlib1g-dev riscv64 1:1.2.11.dfsg-2ubuntu1 [207 kB] Get:286 http://ftpmaster.internal/ubuntu groovy/universe riscv64 openmpi-bin riscv64 4.0.3-6ubuntu2 [65.3 kB] Get:287 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libopenmpi-dev riscv64 4.0.3-6ubuntu2 [813 kB] Get:288 http://ftpmaster.internal/ubuntu groovy/universe riscv64 mpi-default-dev riscv64 1.13 [3752 B] Get:289 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-mpi1.71-dev riscv64 1.71.0-6ubuntu8 [746 kB] Get:290 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-mpi-dev riscv64 1.71.0.0ubuntu4 [3380 B] Get:291 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-python1.71.0 riscv64 1.71.0-6ubuntu8 [273 kB] Get:292 http://ftpmaster.internal/ubuntu groovy/universe riscv64 mpi-default-bin riscv64 1.13 [2968 B] Get:293 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-mpi-python1.71.0 riscv64 1.71.0-6ubuntu8 [338 kB] Get:294 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-mpi-python1.71-dev riscv64 1.71.0-6ubuntu8 [244 kB] Get:295 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-mpi-python-dev riscv64 1.71.0.0ubuntu4 [3420 B] Get:296 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-numpy1.71.0 riscv64 1.71.0-6ubuntu8 [214 kB] Get:297 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-numpy1.71-dev riscv64 1.71.0-6ubuntu8 [257 kB] Get:298 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-numpy-dev riscv64 1.71.0.0ubuntu4 [3336 B] Get:299 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-program-options1.71.0 riscv64 1.71.0-6ubuntu8 [335 kB] Get:300 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-program-options1.71-dev riscv64 1.71.0-6ubuntu8 [982 kB] Get:301 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-program-options-dev riscv64 1.71.0.0ubuntu4 [3312 B] Get:302 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpython3.8 riscv64 3.8.3-1 [1451 kB] Get:303 http://ftpmaster.internal/ubuntu groovy/main riscv64 libexpat1-dev riscv64 2.2.9-1build1 [224 kB] Get:304 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpython3.8-dev riscv64 3.8.3-1 [8377 kB] Get:305 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpython3-dev riscv64 3.8.2-0ubuntu2 [7236 B] Get:306 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3.8-dev riscv64 3.8.3-1 [518 kB] Get:307 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3-dev riscv64 3.8.2-0ubuntu2 [1216 B] Get:308 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-python1.71-dev riscv64 1.71.0-6ubuntu8 [579 kB] Get:309 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-python-dev riscv64 1.71.0.0ubuntu4 [3592 B] Get:310 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-random1.71.0 riscv64 1.71.0-6ubuntu8 [215 kB] Get:311 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-random1.71-dev riscv64 1.71.0-6ubuntu8 [237 kB] Get:312 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-random-dev riscv64 1.71.0.0ubuntu4 [3300 B] Get:313 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-regex-dev riscv64 1.71.0.0ubuntu4 [3564 B] Get:314 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-serialization-dev riscv64 1.71.0.0ubuntu4 [3520 B] Get:315 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-stacktrace1.71.0 riscv64 1.71.0-6ubuntu8 [236 kB] Get:316 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-stacktrace1.71-dev riscv64 1.71.0-6ubuntu8 [247 kB] Get:317 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-stacktrace-dev riscv64 1.71.0.0ubuntu4 [3308 B] Get:318 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-system-dev riscv64 1.71.0.0ubuntu4 [3444 B] Get:319 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-test-dev riscv64 1.71.0.0ubuntu4 [3332 B] Get:320 http://ftpmaster.internal/ubuntu groovy/main riscv64 libboost-thread-dev riscv64 1.71.0.0ubuntu4 [3324 B] Get:321 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-timer1.71.0 riscv64 1.71.0-6ubuntu8 [212 kB] Get:322 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-timer1.71-dev riscv64 1.71.0-6ubuntu8 [231 kB] Get:323 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-timer-dev riscv64 1.71.0.0ubuntu4 [3420 B] Get:324 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-type-erasure1.71.0 riscv64 1.71.0-6ubuntu8 [221 kB] Get:325 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-type-erasure1.71-dev riscv64 1.71.0-6ubuntu8 [270 kB] Get:326 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-type-erasure-dev riscv64 1.71.0.0ubuntu4 [3396 B] Get:327 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-wave1.71.0 riscv64 1.71.0-6ubuntu8 [396 kB] Get:328 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-wave1.71-dev riscv64 1.71.0-6ubuntu8 [1352 kB] Get:329 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-wave-dev riscv64 1.71.0.0ubuntu4 [3332 B] Get:330 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libboost-all-dev riscv64 1.71.0.0ubuntu4 [2468 B] Get:331 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcairo-gobject2 riscv64 1.16.0-4ubuntu1 [16.2 kB] Get:332 http://ftpmaster.internal/ubuntu groovy/main riscv64 liblzo2-2 riscv64 2.10-2 [49.8 kB] Get:333 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcairo-script-interpreter2 riscv64 1.16.0-4ubuntu1 [47.5 kB] Get:334 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpng-dev riscv64 1.6.37-2 [287 kB] Get:335 http://ftpmaster.internal/ubuntu groovy/main riscv64 libfreetype-dev riscv64 2.10.1-2 [859 kB] Get:336 http://ftpmaster.internal/ubuntu groovy/main riscv64 libfreetype6-dev riscv64 2.10.1-2 [9796 B] Get:337 http://ftpmaster.internal/ubuntu groovy/main riscv64 uuid-dev riscv64 2.34-0.1ubuntu9 [47.2 kB] Get:338 http://ftpmaster.internal/ubuntu groovy/main riscv64 pkg-config riscv64 0.29.2-1ubuntu1 [43.7 kB] Get:339 http://ftpmaster.internal/ubuntu groovy/main riscv64 libfontconfig1-dev riscv64 2.13.1-2ubuntu3 [850 kB] Get:340 http://ftpmaster.internal/ubuntu groovy/main riscv64 xorg-sgml-doctools all 1:1.11-1 [12.9 kB] Get:341 http://ftpmaster.internal/ubuntu groovy/main riscv64 x11proto-dev all 2019.2-1ubuntu1 [594 kB] Get:342 http://ftpmaster.internal/ubuntu groovy/main riscv64 x11proto-core-dev all 2019.2-1ubuntu1 [2620 B] Get:343 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxau-dev riscv64 1:1.0.9-0ubuntu1 [12.1 kB] Get:344 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxdmcp-dev riscv64 1:1.1.3-0ubuntu1 [31.7 kB] Get:345 http://ftpmaster.internal/ubuntu groovy/main riscv64 xtrans-dev all 1.4.0-1 [68.9 kB] Get:346 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpthread-stubs0-dev riscv64 0.4-1 [5380 B] Get:347 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb1-dev riscv64 1.14-2 [125 kB] Get:348 http://ftpmaster.internal/ubuntu groovy/main riscv64 libx11-dev riscv64 2:1.6.9-2ubuntu1 [1031 kB] Get:349 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxrender-dev riscv64 1:0.9.10-1 [41.2 kB] Get:350 http://ftpmaster.internal/ubuntu groovy/main riscv64 x11proto-xext-dev all 2019.2-1ubuntu1 [2616 B] Get:351 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxext-dev riscv64 2:1.3.4-0ubuntu1 [113 kB] Get:352 http://ftpmaster.internal/ubuntu groovy/main riscv64 libice-dev riscv64 2:1.0.10-0ubuntu1 [87.5 kB] Get:353 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsm-dev riscv64 2:1.2.3-1 [30.1 kB] Get:354 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpixman-1-dev riscv64 0.38.4-0ubuntu1 [481 kB] Get:355 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-render0-dev riscv64 1.14-2 [29.0 kB] Get:356 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-shm0-dev riscv64 1.14-2 [8368 B] Get:357 http://ftpmaster.internal/ubuntu groovy/main riscv64 libffi-dev riscv64 3.3-4 [72.2 kB] Get:358 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglib2.0-bin riscv64 2.64.3-1 [65.4 kB] Get:359 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglib2.0-dev-bin riscv64 2.64.3-1 [106 kB] Get:360 http://ftpmaster.internal/ubuntu groovy/main riscv64 libblkid-dev riscv64 2.34-0.1ubuntu9 [357 kB] Get:361 http://ftpmaster.internal/ubuntu groovy/main riscv64 libmount-dev riscv64 2.34-0.1ubuntu9 [375 kB] Get:362 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpcre16-3 riscv64 2:8.39-12build1 [81.1 kB] Get:363 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpcre32-3 riscv64 2:8.39-12build1 [74.6 kB] Get:364 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpcrecpp0v5 riscv64 2:8.39-12build1 [14.7 kB] Get:365 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpcre3-dev riscv64 2:8.39-12build1 [710 kB] Get:366 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsepol1-dev riscv64 3.0-1 [734 kB] Get:367 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpcre2-16-0 riscv64 10.34-7 [107 kB] Get:368 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpcre2-32-0 riscv64 10.34-7 [99.3 kB] Get:369 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpcre2-posix2 riscv64 10.34-7 [5308 B] Get:370 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpcre2-dev riscv64 10.34-7 [905 kB] Get:371 http://ftpmaster.internal/ubuntu groovy/main riscv64 libselinux1-dev riscv64 3.0-1build2 [230 kB] Get:372 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglib2.0-dev riscv64 2.64.3-1 [3100 kB] Get:373 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcairo2-dev riscv64 1.16.0-4ubuntu1 [1349 kB] Get:374 http://ftpmaster.internal/ubuntu groovy/main riscv64 libcolord2 riscv64 1.4.4-2 [117 kB] Get:375 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libcommons-parent-java all 43-1 [10.8 kB] Get:376 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libcommons-logging-java all 1.2-2 [60.3 kB] Get:377 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libcoordgen1 riscv64 1.4.0-2build1 [191 kB] Get:378 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libcoordgen-dev riscv64 1.4.0-2build1 [43.7 kB] Get:379 http://ftpmaster.internal/ubuntu groovy/main riscv64 libdrm-nouveau2 riscv64 2.4.101-2 [14.2 kB] Get:380 http://ftpmaster.internal/ubuntu groovy/main riscv64 libdrm-radeon1 riscv64 2.4.101-2 [19.2 kB] Get:381 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglvnd0 riscv64 1.3.1-1 [49.8 kB] Get:382 http://ftpmaster.internal/ubuntu groovy/main riscv64 libwayland-server0 riscv64 1.18.0-1 [26.5 kB] Get:383 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libgbm1 riscv64 20.0.8-0ubuntu1 [25.1 kB] Get:384 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libglapi-mesa riscv64 20.0.8-0ubuntu1 [31.9 kB] Get:385 http://ftpmaster.internal/ubuntu groovy/main riscv64 libwayland-client0 riscv64 1.18.0-1 [20.7 kB] Get:386 http://ftpmaster.internal/ubuntu groovy/main riscv64 libx11-xcb1 riscv64 2:1.6.9-2ubuntu1 [8812 B] Get:387 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-dri2-0 riscv64 1.14-2 [6124 B] Get:388 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-dri3-0 riscv64 1.14-2 [5852 B] Get:389 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-present0 riscv64 1.14-2 [5044 B] Get:390 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-sync1 riscv64 1.14-2 [7588 B] Get:391 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-xfixes0 riscv64 1.14-2 [8152 B] Get:392 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxshmfence1 riscv64 1.3-1 [4584 B] Get:393 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libegl-mesa0 riscv64 20.0.8-0ubuntu1 [82.1 kB] Get:394 http://ftpmaster.internal/ubuntu groovy/main riscv64 libegl1 riscv64 1.3.1-1 [27.6 kB] Get:395 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcb-glx0 riscv64 1.14-2 [18.9 kB] Get:396 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxdamage1 riscv64 1:1.1.5-2 [6316 B] Get:397 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxfixes3 riscv64 1:5.0.3-2 [9748 B] Get:398 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxxf86vm1 riscv64 1:1.1.4-1build1 [9488 B] Get:399 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsensors-config all 1:3.6.0-2ubuntu1 [6092 B] Get:400 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsensors5 riscv64 1:3.6.0-2ubuntu1 [24.4 kB] Get:401 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libgl1-mesa-dri riscv64 20.0.8-0ubuntu1 [4909 kB] Get:402 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libglx-mesa0 riscv64 20.0.8-0ubuntu1 [133 kB] Get:403 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglx0 riscv64 1.3.1-1 [24.2 kB] Get:404 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgl1 riscv64 1.3.1-1 [98.9 kB] Get:405 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglx-dev riscv64 1.3.1-1 [14.0 kB] Get:406 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgl-dev riscv64 1.3.1-1 [97.8 kB] Get:407 http://ftpmaster.internal/ubuntu groovy/main riscv64 libegl-dev riscv64 1.3.1-1 [16.9 kB] Get:408 http://ftpmaster.internal/ubuntu groovy/main riscv64 libepoxy0 riscv64 1.5.4-1 [162 kB] Get:409 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgles1 riscv64 1.3.1-1 [10.3 kB] Get:410 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgles2 riscv64 1.3.1-1 [16.9 kB] Get:411 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgles-dev riscv64 1.3.1-1 [47.9 kB] Get:412 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglu1-mesa riscv64 9.0.1-1build1 [159 kB] Get:413 http://ftpmaster.internal/ubuntu groovy/main riscv64 libopengl0 riscv64 1.3.1-1 [33.7 kB] Get:414 http://ftpmaster.internal/ubuntu groovy/main riscv64 libopengl-dev riscv64 1.3.1-1 [3572 B] Get:415 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglvnd-dev riscv64 1.3.1-1 [11.5 kB] Get:416 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libgl1-mesa-dev riscv64 20.0.8-0ubuntu1 [6432 B] Get:417 http://ftpmaster.internal/ubuntu groovy/main riscv64 libglu1-mesa-dev riscv64 9.0.1-1build1 [464 kB] Get:418 http://ftpmaster.internal/ubuntu groovy/main riscv64 libjson-glib-1.0-common all 1.4.4-2ubuntu2 [3468 B] Get:419 http://ftpmaster.internal/ubuntu groovy/main riscv64 libjson-glib-1.0-0 riscv64 1.4.4-2ubuntu2 [51.3 kB] Get:420 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsoup2.4-1 riscv64 2.70.0-1 [227 kB] Get:421 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsoup-gnome2.4-1 riscv64 2.70.0-1 [5480 B] Get:422 http://ftpmaster.internal/ubuntu groovy/main riscv64 librest-0.7-0 riscv64 0.8.1-1 [26.8 kB] Get:423 http://ftpmaster.internal/ubuntu groovy/main riscv64 libwayland-cursor0 riscv64 1.18.0-1 [8992 B] Get:424 http://ftpmaster.internal/ubuntu groovy/main riscv64 libwayland-egl1 riscv64 1.18.0-1 [5296 B] Get:425 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcomposite1 riscv64 1:0.4.5-1 [6380 B] Get:426 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxcursor1 riscv64 1:1.2.0-2 [17.7 kB] Get:427 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxi6 riscv64 2:1.7.10-0ubuntu1 [27.2 kB] Get:428 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxinerama1 riscv64 2:1.1.4-2 [6328 B] Get:429 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxkbcommon0 riscv64 0.10.0-1 [91.1 kB] Get:430 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxrandr2 riscv64 2:1.5.2-0ubuntu1 [16.4 kB] Get:431 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgtk-3-common all 3.24.20-1ubuntu1 [234 kB] Get:432 http://ftpmaster.internal/ubuntu groovy/main riscv64 libgtk-3-0 riscv64 3.24.20-1ubuntu1 [2272 kB] Get:433 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libinchi1 riscv64 1.03+dfsg-2 [409 kB] Get:434 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libinchi-dev riscv64 1.03+dfsg-2 [14.7 kB] Get:435 http://ftpmaster.internal/ubuntu groovy/main riscv64 libkpathsea6 riscv64 2020.20200327.54578-4 [53.2 kB] Get:436 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libmaeparser1 riscv64 1.2.3-3 [85.5 kB] Get:437 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libmaeparser-dev riscv64 1.2.3-3 [11.9 kB] Get:438 http://ftpmaster.internal/ubuntu groovy/main riscv64 libnotify4 riscv64 0.7.9-1ubuntu2 [16.2 kB] Get:439 http://ftpmaster.internal/ubuntu groovy/main riscv64 libpaper-utils riscv64 1.1.28 [8044 B] Get:440 http://ftpmaster.internal/ubuntu groovy-proposed/main riscv64 libperl-dev riscv64 5.30.3-4 [2001 kB] Get:441 http://ftpmaster.internal/ubuntu groovy/main riscv64 libptexenc1 riscv64 2020.20200327.54578-4 [33.6 kB] Get:442 http://ftpmaster.internal/ubuntu groovy/main riscv64 libsynctex2 riscv64 2020.20200327.54578-4 [49.4 kB] Get:443 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libteckit0 riscv64 2.5.8+ds2-5ubuntu2 [259 kB] Get:444 http://ftpmaster.internal/ubuntu groovy/main riscv64 libtexlua53 riscv64 2020.20200327.54578-4 [91.7 kB] Get:445 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libwxbase3.0-0v5 riscv64 3.0.5.1+dfsg-1 [916 kB] Get:446 http://ftpmaster.internal/ubuntu groovy/universe riscv64 wx3.0-headers all 3.0.5.1+dfsg-1 [1020 kB] Get:447 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libwxbase3.0-dev riscv64 3.0.5.1+dfsg-1 [29.4 kB] Get:448 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libwxgtk3.0-gtk3-0v5 riscv64 3.0.5.1+dfsg-1 [4160 kB] Get:449 http://ftpmaster.internal/ubuntu groovy/universe riscv64 wx-common riscv64 3.0.5.1+dfsg-1 [67.2 kB] Get:450 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libwxgtk3.0-gtk3-dev riscv64 3.0.5.1+dfsg-1 [29.7 kB] Get:451 http://ftpmaster.internal/ubuntu groovy/main riscv64 libxml2-dev riscv64 2.9.10+dfsg-5 [1644 kB] Get:452 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libzzip-0-13 riscv64 0.13.62-3.2ubuntu1 [22.8 kB] Get:453 http://ftpmaster.internal/ubuntu groovy/universe riscv64 preview-latex-style all 11.91-2ubuntu2 [184 kB] Get:454 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3-all riscv64 3.8.2-0ubuntu2 [1104 B] Get:455 http://ftpmaster.internal/ubuntu groovy/main riscv64 python3-setuptools all 46.1.3-1 [325 kB] Get:456 http://ftpmaster.internal/ubuntu groovy/universe riscv64 rapidjson-dev all 1.1.0+dfsg2-6 [94.8 kB] Get:457 http://ftpmaster.internal/ubuntu groovy/universe riscv64 swig4.0 riscv64 4.0.1-5build1 [1016 kB] Get:458 http://ftpmaster.internal/ubuntu groovy/universe riscv64 swig all 4.0.1-5build1 [5528 B] Get:459 http://ftpmaster.internal/ubuntu groovy/main riscv64 t1utils riscv64 1.41-4 [51.1 kB] Get:460 http://ftpmaster.internal/ubuntu groovy/universe riscv64 texlive-binaries riscv64 2020.20200327.54578-4 [7087 kB] Get:461 http://ftpmaster.internal/ubuntu groovy/main riscv64 xdg-utils all 1.1.3-2ubuntu1 [61.6 kB] Get:462 http://ftpmaster.internal/ubuntu groovy/universe riscv64 texlive-base all 2020.20200522-1 [21.4 MB] Get:463 http://ftpmaster.internal/ubuntu groovy/universe riscv64 texlive-latex-base all 2020.20200522-1 [1032 kB] Get:464 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libfontbox-java all 1:1.8.16-2 [207 kB] Get:465 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libpdfbox-java all 1:1.8.16-2 [5199 kB] Get:466 http://ftpmaster.internal/ubuntu groovy/universe riscv64 texlive-latex-recommended all 2020.20200522-1 [14.7 MB] Get:467 http://ftpmaster.internal/ubuntu groovy/universe riscv64 texlive-pictures all 2020.20200522-1 [4607 kB] Get:468 http://ftpmaster.internal/ubuntu groovy/universe riscv64 texlive-latex-extra all 2020.20200522-1 [12.6 MB] Get:469 http://ftpmaster.internal/ubuntu groovy/universe riscv64 libeigen3-dev all 3.3.7-2 [815 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 249 MB in 34s (7293 kB/s) Selecting previously unselected package libpython3.8-minimal:riscv64. (Reading database ... 9810 files and directories currently installed.) Preparing to unpack .../libpython3.8-minimal_3.8.3-1_riscv64.deb ... Unpacking libpython3.8-minimal:riscv64 (3.8.3-1) ... Selecting previously unselected package libexpat1:riscv64. Preparing to unpack .../libexpat1_2.2.9-1build1_riscv64.deb ... Unpacking libexpat1:riscv64 (2.2.9-1build1) ... Selecting previously unselected package python3.8-minimal. Preparing to unpack .../python3.8-minimal_3.8.3-1_riscv64.deb ... Unpacking python3.8-minimal (3.8.3-1) ... Setting up libpython3.8-minimal:riscv64 (3.8.3-1) ... Setting up libexpat1:riscv64 (2.2.9-1build1) ... Setting up python3.8-minimal (3.8.3-1) ... Selecting previously unselected package python3-minimal. (Reading database ... 10101 files and directories currently installed.) Preparing to unpack .../0-python3-minimal_3.8.2-0ubuntu2_riscv64.deb ... Unpacking python3-minimal (3.8.2-0ubuntu2) ... Selecting previously unselected package mime-support. Preparing to unpack .../1-mime-support_3.64ubuntu1_all.deb ... Unpacking mime-support (3.64ubuntu1) ... Selecting previously unselected package libmpdec2:riscv64. Preparing to unpack .../2-libmpdec2_2.4.2-3_riscv64.deb ... Unpacking libmpdec2:riscv64 (2.4.2-3) ... Selecting previously unselected package libpython3.8-stdlib:riscv64. Preparing to unpack .../3-libpython3.8-stdlib_3.8.3-1_riscv64.deb ... Unpacking libpython3.8-stdlib:riscv64 (3.8.3-1) ... Selecting previously unselected package python3.8. Preparing to unpack .../4-python3.8_3.8.3-1_riscv64.deb ... Unpacking python3.8 (3.8.3-1) ... Selecting previously unselected package libpython3-stdlib:riscv64. Preparing to unpack .../5-libpython3-stdlib_3.8.2-0ubuntu2_riscv64.deb ... Unpacking libpython3-stdlib:riscv64 (3.8.2-0ubuntu2) ... Setting up python3-minimal (3.8.2-0ubuntu2) ... Selecting previously unselected package python3. (Reading database ... 10503 files and directories currently installed.) Preparing to unpack .../00-python3_3.8.2-0ubuntu2_riscv64.deb ... Unpacking python3 (3.8.2-0ubuntu2) ... Selecting previously unselected package libapparmor1:riscv64. Preparing to unpack .../01-libapparmor1_2.13.3-7ubuntu6_riscv64.deb ... Unpacking libapparmor1:riscv64 (2.13.3-7ubuntu6) ... Selecting previously unselected package libcap2:riscv64. Preparing to unpack .../02-libcap2_1%3a2.34-2_riscv64.deb ... Unpacking libcap2:riscv64 (1:2.34-2) ... Selecting previously unselected package libargon2-1:riscv64. Preparing to unpack .../03-libargon2-1_0~20171227-0.2_riscv64.deb ... Unpacking libargon2-1:riscv64 (0~20171227-0.2) ... Selecting previously unselected package libdevmapper1.02.1:riscv64. Preparing to unpack .../04-libdevmapper1.02.1_2%3a1.02.167-1ubuntu3_riscv64.deb ... Unpacking libdevmapper1.02.1:riscv64 (2:1.02.167-1ubuntu3) ... Selecting previously unselected package libjson-c4:riscv64. Preparing to unpack .../05-libjson-c4_0.13.1+dfsg-7ubuntu1_riscv64.deb ... Unpacking libjson-c4:riscv64 (0.13.1+dfsg-7ubuntu1) ... Selecting previously unselected package libcryptsetup12:riscv64. Preparing to unpack .../06-libcryptsetup12_2%3a2.3.3-1ubuntu1_riscv64.deb ... Unpacking libcryptsetup12:riscv64 (2:2.3.3-1ubuntu1) ... Selecting previously unselected package libip4tc2:riscv64. Preparing to unpack .../07-libip4tc2_1.8.4-3ubuntu2_riscv64.deb ... Unpacking libip4tc2:riscv64 (1.8.4-3ubuntu2) ... Selecting previously unselected package libkmod2:riscv64. Preparing to unpack .../08-libkmod2_27+20200310-2ubuntu1_riscv64.deb ... Unpacking libkmod2:riscv64 (27+20200310-2ubuntu1) ... Selecting previously unselected package libseccomp2:riscv64. Preparing to unpack .../09-libseccomp2_2.4.3-1ubuntu3_riscv64.deb ... Unpacking libseccomp2:riscv64 (2.4.3-1ubuntu3) ... Selecting previously unselected package systemd-timesyncd. Preparing to unpack .../10-systemd-timesyncd_245.6-1ubuntu1_riscv64.deb ... Unpacking systemd-timesyncd (245.6-1ubuntu1) ... Selecting previously unselected package systemd. Preparing to unpack .../11-systemd_245.6-1ubuntu1_riscv64.deb ... Unpacking systemd (245.6-1ubuntu1) ... Setting up libapparmor1:riscv64 (2.13.3-7ubuntu6) ... Setting up libcap2:riscv64 (1:2.34-2) ... Setting up libargon2-1:riscv64 (0~20171227-0.2) ... Setting up libdevmapper1.02.1:riscv64 (2:1.02.167-1ubuntu3) ... Setting up libjson-c4:riscv64 (0.13.1+dfsg-7ubuntu1) ... Setting up libcryptsetup12:riscv64 (2:2.3.3-1ubuntu1) ... Setting up libip4tc2:riscv64 (1.8.4-3ubuntu2) ... Setting up libkmod2:riscv64 (27+20200310-2ubuntu1) ... Setting up libseccomp2:riscv64 (2.4.3-1ubuntu3) ... Setting up systemd-timesyncd (245.6-1ubuntu1) ... Created symlink /etc/systemd/system/dbus-org.freedesktop.timesync1.service → /lib/systemd/system/systemd-timesyncd.service. Created symlink /etc/systemd/system/sysinit.target.wants/systemd-timesyncd.service → /lib/systemd/system/systemd-timesyncd.service. Setting up systemd (245.6-1ubuntu1) ... Created symlink /etc/systemd/system/getty.target.wants/getty@tty1.service → /lib/systemd/system/getty@.service. Created symlink /etc/systemd/system/multi-user.target.wants/remote-fs.target → /lib/systemd/system/remote-fs.target. Created symlink /etc/systemd/system/dbus-org.freedesktop.resolve1.service → /lib/systemd/system/systemd-resolved.service. Created symlink /etc/systemd/system/multi-user.target.wants/systemd-resolved.service → /lib/systemd/system/systemd-resolved.service. Created symlink /etc/systemd/system/sysinit.target.wants/systemd-pstore.service → /lib/systemd/system/systemd-pstore.service. Initializing machine ID from random generator. Selecting previously unselected package systemd-sysv. (Reading database ... 11336 files and directories currently installed.) Preparing to unpack .../000-systemd-sysv_245.6-1ubuntu1_riscv64.deb ... Unpacking systemd-sysv (245.6-1ubuntu1) ... Selecting previously unselected package libbsd0:riscv64. Preparing to unpack .../001-libbsd0_0.10.0-1_riscv64.deb ... Unpacking libbsd0:riscv64 (0.10.0-1) ... Selecting previously unselected package bsdmainutils. Preparing to unpack .../002-bsdmainutils_11.1.2ubuntu3_riscv64.deb ... Unpacking bsdmainutils (11.1.2ubuntu3) ... Selecting previously unselected package libuchardet0:riscv64. Preparing to unpack .../003-libuchardet0_0.0.7-1_riscv64.deb ... Unpacking libuchardet0:riscv64 (0.0.7-1) ... Selecting previously unselected package groff-base. Preparing to unpack .../004-groff-base_1.22.4-5_riscv64.deb ... Unpacking groff-base (1.22.4-5) ... Selecting previously unselected package libpipeline1:riscv64. Preparing to unpack .../005-libpipeline1_1.5.2-2build1_riscv64.deb ... Unpacking libpipeline1:riscv64 (1.5.2-2build1) ... Selecting previously unselected package man-db. Preparing to unpack .../006-man-db_2.9.2-1_riscv64.deb ... Unpacking man-db (2.9.2-1) ... Selecting previously unselected package poppler-data. Preparing to unpack .../007-poppler-data_0.4.9-2_all.deb ... Unpacking poppler-data (0.4.9-2) ... Selecting previously unselected package ucf. Preparing to unpack .../008-ucf_3.0042_all.deb ... Moving old data out of the way Unpacking ucf (3.0042) ... Selecting previously unselected package tex-common. Preparing to unpack .../009-tex-common_6.15_all.deb ... Unpacking tex-common (6.15) ... Selecting previously unselected package libncurses6:riscv64. Preparing to unpack .../010-libncurses6_6.2-1_riscv64.deb ... Unpacking libncurses6:riscv64 (6.2-1) ... Selecting previously unselected package libprocps8:riscv64. Preparing to unpack .../011-libprocps8_2%3a3.3.16-5ubuntu1_riscv64.deb ... Unpacking libprocps8:riscv64 (2:3.3.16-5ubuntu1) ... Selecting previously unselected package procps. Preparing to unpack .../012-procps_2%3a3.3.16-5ubuntu1_riscv64.deb ... Unpacking procps (2:3.3.16-5ubuntu1) ... Selecting previously unselected package libdbus-1-3:riscv64. Preparing to unpack .../013-libdbus-1-3_1.12.18-1ubuntu1_riscv64.deb ... Unpacking libdbus-1-3:riscv64 (1.12.18-1ubuntu1) ... Selecting previously unselected package dbus. Preparing to unpack .../014-dbus_1.12.18-1ubuntu1_riscv64.deb ... Unpacking dbus (1.12.18-1ubuntu1) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../015-libmagic-mgc_1%3a5.38-5_riscv64.deb ... Unpacking libmagic-mgc (1:5.38-5) ... Selecting previously unselected package libmagic1:riscv64. Preparing to unpack .../016-libmagic1_1%3a5.38-5_riscv64.deb ... Unpacking libmagic1:riscv64 (1:5.38-5) ... Selecting previously unselected package file. Preparing to unpack .../017-file_1%3a5.38-5_riscv64.deb ... Unpacking file (1:5.38-5) ... Selecting previously unselected package libelf1:riscv64. Preparing to unpack .../018-libelf1_0.176-1.1build1_riscv64.deb ... Unpacking libelf1:riscv64 (0.176-1.1build1) ... Selecting previously unselected package libfribidi0:riscv64. Preparing to unpack .../019-libfribidi0_1.0.8-2_riscv64.deb ... Unpacking libfribidi0:riscv64 (1.0.8-2) ... Selecting previously unselected package libglib2.0-0:riscv64. Preparing to unpack .../020-libglib2.0-0_2.64.3-1_riscv64.deb ... Unpacking libglib2.0-0:riscv64 (2.64.3-1) ... Selecting previously unselected package libglib2.0-data. Preparing to unpack .../021-libglib2.0-data_2.64.3-1_all.deb ... Unpacking libglib2.0-data (2.64.3-1) ... Selecting previously unselected package tzdata. Preparing to unpack .../022-tzdata_2020a-0ubuntu1_all.deb ... Unpacking tzdata (2020a-0ubuntu1) ... Selecting previously unselected package libicu66:riscv64. Preparing to unpack .../023-libicu66_66.1-2ubuntu2_riscv64.deb ... Unpacking libicu66:riscv64 (66.1-2ubuntu2) ... Selecting previously unselected package libpam-systemd:riscv64. Preparing to unpack .../024-libpam-systemd_245.6-1ubuntu1_riscv64.deb ... Unpacking libpam-systemd:riscv64 (245.6-1ubuntu1) ... Selecting previously unselected package libxml2:riscv64. Preparing to unpack .../025-libxml2_2.9.10+dfsg-5_riscv64.deb ... Unpacking libxml2:riscv64 (2.9.10+dfsg-5) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../026-python3-pkg-resources_46.1.3-1_all.deb ... Unpacking python3-pkg-resources (46.1.3-1) ... Selecting previously unselected package shared-mime-info. Preparing to unpack .../027-shared-mime-info_1.15-1_riscv64.deb ... Unpacking shared-mime-info (1.15-1) ... Selecting previously unselected package xkb-data. Preparing to unpack .../028-xkb-data_2.29-2_all.deb ... Unpacking xkb-data (2.29-2) ... Selecting previously unselected package gettext-base. Preparing to unpack .../029-gettext-base_0.19.8.1-10build1_riscv64.deb ... Unpacking gettext-base (0.19.8.1-10build1) ... Selecting previously unselected package libcbor0.6:riscv64. Preparing to unpack .../030-libcbor0.6_0.6.0-0ubuntu1_riscv64.deb ... Unpacking libcbor0.6:riscv64 (0.6.0-0ubuntu1) ... Selecting previously unselected package libdrm-common. Preparing to unpack .../031-libdrm-common_2.4.101-2_all.deb ... Unpacking libdrm-common (2.4.101-2) ... Selecting previously unselected package libdrm2:riscv64. Preparing to unpack .../032-libdrm2_2.4.101-2_riscv64.deb ... Unpacking libdrm2:riscv64 (2.4.101-2) ... Selecting previously unselected package libedit2:riscv64. Preparing to unpack .../033-libedit2_3.1-20191231-1_riscv64.deb ... Unpacking libedit2:riscv64 (3.1-20191231-1) ... Selecting previously unselected package libfido2-1:riscv64. Preparing to unpack .../034-libfido2-1_1.4.0-2_riscv64.deb ... Unpacking libfido2-1:riscv64 (1.4.0-2) ... Selecting previously unselected package libkrb5support0:riscv64. Preparing to unpack .../035-libkrb5support0_1.17-6ubuntu4_riscv64.deb ... Unpacking libkrb5support0:riscv64 (1.17-6ubuntu4) ... Selecting previously unselected package libk5crypto3:riscv64. 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Setting up dwz (0.13-5) ... Setting up libboost-date-time1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libnl-3-dev:riscv64 (3.4.0-1) ... Setting up groff-base (1.22.4-5) ... Setting up libwayland-cursor0:riscv64 (1.18.0-1) ... Setting up libboost-stacktrace-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up procps (2:3.3.16-5ubuntu1) ... update-alternatives: using /usr/bin/w.procps to provide /usr/bin/w (w) in auto mode Setting up libx11-6:riscv64 (2:1.6.9-2ubuntu1) ... Setting up libtiff5:riscv64 (4.1.0+git191117-2build1) ... Setting up libboost-locale1.71.0:riscv64 (1.71.0-6ubuntu8) ... Setting up libfontconfig1:riscv64 (2.13.1-2ubuntu3) ... Setting up libboost-graph1.71.0:riscv64 (1.71.0-6ubuntu8) ... Setting up python3-lib2to3 (3.8.3-2) ... Setting up libxcomposite1:riscv64 (1:0.4.5-1) ... Setting up libsm6:riscv64 (2:1.2.3-1) ... Setting up libicu-dev:riscv64 (66.1-2ubuntu2) ... Setting up libxml2:riscv64 (2.9.10+dfsg-5) ... Setting up libavahi-client3:riscv64 (0.8-3ubuntu1) ... Setting up libmount-dev:riscv64 (2.34-0.1ubuntu9) ... Setting up libboost-timer-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libboost-filesystem-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up python3-pkg-resources (46.1.3-1) ... Setting up automake (1:1.16.2-1ubuntu1) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up python3-distutils (3.8.3-2) ... Setting up dh-python (4.20200315) ... Setting up libxcb-dri3-0:riscv64 (1.14-2) ... Setting up libglib2.0-dev-bin (2.64.3-1) ... Setting up libibverbs1:riscv64 (29.0-1build1) ... Setting up fontconfig (2.13.1-2ubuntu3) ... Regenerating fonts cache... done. Setting up libdrm-nouveau2:riscv64 (2.4.101-2) ... Setting up libxdamage1:riscv64 (1:1.1.5-2) ... Setting up libxcb1-dev:riscv64 (1.14-2) ... Setting up python3-setuptools (46.1.3-1) ... Setting up libxpm4:riscv64 (1:3.5.12-1) ... Setting up libxrender1:riscv64 (1:0.9.10-1) ... Setting up gfortran-9 (9.3.0-13ubuntu1) ... Setting up libboost-log1.71.0 (1.71.0-6ubuntu8) ... Setting up libgbm1:riscv64 (20.0.8-0ubuntu1) ... Setting up ibverbs-providers:riscv64 (29.0-1build1) ... Setting up libarchive13:riscv64 (3.4.3-1) ... Setting up libsm-dev:riscv64 (2:1.2.3-1) ... Setting up libdrm-radeon1:riscv64 (2.4.101-2) ... Setting up openssh-client (1:8.3p1-1) ... Setting up libhx509-5-heimdal:riscv64 (7.7.0+dfsg-2) ... Setting up preview-latex-style (11.91-2ubuntu2) ... Setting up libboost-thread1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libboost-system-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libpango-1.0-0:riscv64 (1.44.7-2ubuntu4) ... Setting up libboost-context1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libgl1-mesa-dri:riscv64 (20.0.8-0ubuntu1) ... Setting up libboost-wave1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libx11-dev:riscv64 (2:1.6.9-2ubuntu1) ... Setting up libxext6:riscv64 (2:1.3.4-0ubuntu1) ... Setting up libboost-random-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up python3-all (3.8.2-0ubuntu2) ... Setting up dconf-service (0.36.0-1) ... Setting up libboost-wave-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libboost-context-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libatspi2.0-0:riscv64 (2.36.0-2) ... Setting up man-db (2.9.2-1) ... Not building database; man-db/auto-update is not 'true'. Created symlink /etc/systemd/system/timers.target.wants/man-db.timer → /lib/systemd/system/man-db.timer. Setting up libcairo2:riscv64 (1.16.0-4ubuntu1) ... Setting up libfreetype6-dev:riscv64 (2.10.1-2) ... Setting up libxxf86vm1:riscv64 (1:1.1.4-1build1) ... Setting up libboost-fiber1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libxnvctrl0:riscv64 (440.82-0ubuntu1) ... Setting up libboost-test-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libatk-bridge2.0-0:riscv64 (2.34.2-0ubuntu2) ... Setting up libnl-route-3-dev:riscv64 (3.4.0-1) ... Setting up libxcb-shm0-dev:riscv64 (1.14-2) ... Setting up libltdl-dev:riscv64 (2.4.6-14) ... Setting up libxml2-dev:riscv64 (2.9.10+dfsg-5) ... Setting up libegl-mesa0:riscv64 (20.0.8-0ubuntu1) ... Setting up libglib2.0-dev:riscv64 (2.64.3-1) ... Setting up libpython3.8-dev:riscv64 (3.8.3-1) ... Setting up libxfixes3:riscv64 (1:5.0.3-2) ... Setting up shared-mime-info (1.15-1) ... Setting up libxinerama1:riscv64 (2:1.1.4-2) ... Setting up libgd3:riscv64 (2.3.0-2) ... Setting up libxrandr2:riscv64 (2:1.5.2-0ubuntu1) ... Setting up libboost-regex1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libcroco3:riscv64 (0.6.13-1) ... Setting up libxcb-render0-dev:riscv64 (1.14-2) ... Setting up libboost-date-time-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libxt6:riscv64 (1:1.1.5-1) ... Setting up python3.8-dev (3.8.3-1) ... Setting up libxext-dev:riscv64 (2:1.3.4-0ubuntu1) ... Setting up libcups2:riscv64 (2.3.3-1) ... Setting up libboost-type-erasure1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libegl1:riscv64 (1.3.1-1) ... Setting up libboost-log1.71-dev (1.71.0-6ubuntu8) ... Setting up libboost-coroutine1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libcairo-gobject2:riscv64 (1.16.0-4ubuntu1) ... Setting up libhwloc-dev:riscv64 (2.2.0+dfsg-3) ... Setting up libboost-coroutine-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libpangoft2-1.0-0:riscv64 (1.44.7-2ubuntu4) ... Setting up libboost-regex-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libxrender-dev:riscv64 (1:0.9.10-1) ... Setting up libboost-log-dev (1.71.0.0ubuntu4) ... Setting up libboost-iostreams1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libboost-thread-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libpangocairo-1.0-0:riscv64 (1.44.7-2ubuntu4) ... Setting up libboost-fiber-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libboost-graph1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libkrb5-26-heimdal:riscv64 (7.7.0+dfsg-2) ... Setting up libcairo-script-interpreter2:riscv64 (1.16.0-4ubuntu1) ... Setting up libboost-graph-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libboost-locale1.71-dev:riscv64 (1.71.0-6ubuntu8) ... Setting up libxmu6:riscv64 (2:1.1.3-0ubuntu1) ... Setting up gettext (0.19.8.1-10build1) ... Setting up libfontconfig1-dev:riscv64 (2.13.1-2ubuntu3) ... Setting up libglx-mesa0:riscv64 (20.0.8-0ubuntu1) ... Setting up libpython3-dev:riscv64 (3.8.2-0ubuntu2) ... Setting up libgs9:riscv64 (9.52~dfsg-1ubuntu1) ... Setting up libxi6:riscv64 (2:1.7.10-0ubuntu1) ... Setting up libglx0:riscv64 (1.3.1-1) ... Setting up dconf-gsettings-backend:riscv64 (0.36.0-1) ... Setting up libxcursor1:riscv64 (1:1.2.0-2) ... Setting up libboost-locale-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libxaw7:riscv64 (2:1.0.13-1) ... Setting up libboost-iostreams-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up libibverbs-dev:riscv64 (29.0-1build1) ... Setting up ghostscript (9.52~dfsg-1ubuntu1) ... Setting up libhwloc-plugins:riscv64 (2.2.0+dfsg-3) ... Setting up libheimntlm0-heimdal:riscv64 (7.7.0+dfsg-2) ... Setting up libboost-type-erasure-dev:riscv64 (1.71.0.0ubuntu4) ... Setting up intltool-debian (0.35.0+20060710.5) ... Setting up libgl1:riscv64 (1.3.1-1) ... Setting up libgssapi3-heimdal:riscv64 (7.7.0+dfsg-2) ... Setting up libgdk-pixbuf2.0-0:riscv64 (2.40.0+dfsg-5) ... Setting up python3-dev (3.8.2-0ubuntu2) ... Setting up libgvc6 (2.42.2-4) ... Setting up texlive-binaries (2020.20200327.54578-4) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up libglx-dev:riscv64 (1.3.1-1) ... Setting up libcairo2-dev:riscv64 (1.16.0-4ubuntu1) ... Setting up libglu1-mesa:riscv64 (9.0.1-1build1) ... Setting up texlive-base (2020.20200522-1) ... tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps tl-paper: setting paper size for dvipdfmx to a4: /var/lib/texmf/dvipdfmx/dvipdfmx-paper.cfg tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/config/pdftexconfig.tex Setting up libgl-dev:riscv64 (1.3.1-1) ... Setting up libgtk-3-common (3.24.20-1ubuntu1) ... Setting up gsettings-desktop-schemas (3.36.0-1ubuntu1) ... Setting up graphviz (2.42.2-4) ... Setting up gtk-update-icon-cache (3.24.20-1ubuntu1) ... Setting up libegl-dev:riscv64 (1.3.1-1) ... Setting up libpmix2:riscv64 (3.1.5-1) ... Setting up po-debconf (1.0.21) ... Setting up libopenmpi3:riscv64 (4.0.3-6ubuntu2) ... Setting up libboost-python1.71-dev (1.71.0-6ubuntu8) ... Setting up libldap-2.4-2:riscv64 (2.4.50+dfsg-1ubuntu1) ... Setting up libboost-python-dev (1.71.0.0ubuntu4) ... Setting up libboost-mpi1.71.0 (1.71.0-6ubuntu8) ... Setting up texlive-latex-base (2020.20200522-1) ... Setting up libnotify4:riscv64 (0.7.9-1ubuntu2) ... Setting up texlive-latex-recommended (2020.20200522-1) ... Setting up libglu1-mesa-dev:riscv64 (9.0.1-1build1) ... Setting up texlive-pictures (2020.20200522-1) ... Setting up libcurl4:riscv64 (7.68.0-1ubuntu2) ... Setting up libboost-graph-parallel1.71.0 (1.71.0-6ubuntu8) ... Setting up glib-networking:riscv64 (2.64.2-1) ... Setting up libgles-dev:riscv64 (1.3.1-1) ... Setting up openmpi-bin (4.0.3-6ubuntu2) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up libsoup2.4-1:riscv64 (2.70.0-1) ... Setting up mpi-default-bin (1.13) ... Setting up libglvnd-dev:riscv64 (1.3.1-1) ... Setting up texlive-latex-extra (2020.20200522-1) ... Setting up libgl1-mesa-dev:riscv64 (20.0.8-0ubuntu1) ... Setting up cmake (3.16.3-3ubuntu1) ... Setting up libboost-graph-parallel1.71-dev (1.71.0-6ubuntu8) ... Setting up libopenmpi-dev:riscv64 (4.0.3-6ubuntu2) ... update-alternatives: using /usr/lib/riscv64-linux-gnu/openmpi/include to provide /usr/include/riscv64-linux-gnu/mpi (mpi-riscv64-linux-gnu) in auto mode Setting up libsoup-gnome2.4-1:riscv64 (2.70.0-1) ... Setting up libboost-mpi-python1.71.0 (1.71.0-6ubuntu8) ... Setting up librest-0.7-0:riscv64 (0.8.1-1) ... Setting up libboost-graph-parallel-dev (1.71.0.0ubuntu4) ... Setting up mpi-default-dev (1.13) ... Setting up libboost-mpi1.71-dev (1.71.0-6ubuntu8) ... Setting up libboost-mpi-python1.71-dev (1.71.0-6ubuntu8) ... Setting up libboost-mpi-python-dev (1.71.0.0ubuntu4) ... Setting up libboost-mpi-dev (1.71.0.0ubuntu4) ... Setting up libboost-all-dev (1.71.0.0ubuntu4) ... Setting up dh-autoreconf (19) ... Setting up adwaita-icon-theme (3.36.1-2ubuntu3) ... update-alternatives: using /usr/share/icons/Adwaita/cursor.theme to provide /usr/share/icons/default/index.theme (x-cursor-theme) in auto mode Setting up libgtk-3-0:riscv64 (3.24.20-1ubuntu1) ... Setting up debhelper (13.1ubuntu1) ... Setting up libwxgtk3.0-gtk3-0v5:riscv64 (3.0.5.1+dfsg-1) ... Setting up humanity-icon-theme (0.6.15) ... Setting up ubuntu-mono (19.04-0ubuntu3) ... Setting up libwxgtk3.0-gtk3-dev:riscv64 (3.0.5.1+dfsg-1) ... update-alternatives: using /usr/lib/riscv64-linux-gnu/wx/config/gtk3-unicode-3.0 to provide /usr/bin/wx-config (wx-config) in auto mode Setting up sbuild-build-depends-main-dummy (0.invalid.0) ... Processing triggers for libc-bin (2.31-0ubuntu10) ... Processing triggers for systemd (245.6-1ubuntu1) ... Processing triggers for tex-common (6.15) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... done. +------------------------------------------------------------------------------+ | Check architectures | +------------------------------------------------------------------------------+ Arch check ok (riscv64 included in any all) +------------------------------------------------------------------------------+ | Build environment | +------------------------------------------------------------------------------+ Kernel: Linux 5.4.0-21-generic #25-Ubuntu SMP Tue Mar 31 01:57:06 UTC 2020 riscv64 (riscv64) Toolchain package versions: binutils_2.34-7ubuntu1 dpkg-dev_1.19.7ubuntu4 g++-9_9.3.0-13ubuntu1 gcc-9_9.3.0-13ubuntu1 libc6-dev_2.31-0ubuntu10 libstdc++-9-dev_9.3.0-13ubuntu1 libstdc++6_10.1.0-3ubuntu1 linux-libc-dev_5.4.0-27.31 Package versions: adduser_3.118ubuntu2 advancecomp_2.1-2.1build1 adwaita-icon-theme_3.36.1-2ubuntu3 apt_2.1.6 autoconf_2.69-11.1 automake_1:1.16.2-1ubuntu1 autopoint_0.19.8.1-10build1 autotools-dev_20180224.1 base-files_11ubuntu7 base-passwd_3.5.47 bash_5.0-6ubuntu1 binutils_2.34-7ubuntu1 binutils-common_2.34-7ubuntu1 binutils-riscv64-linux-gnu_2.34-7ubuntu1 bsdmainutils_11.1.2ubuntu3 bsdutils_1:2.34-0.1ubuntu9 build-essential_12.8ubuntu1 bzip2_1.0.8-3 ca-certificates_20190110ubuntu2 cmake_3.16.3-3ubuntu1 cmake-data_3.16.3-3ubuntu1 coreutils_8.30-3ubuntu2 cpp_4:9.3.0-1ubuntu2 cpp-9_9.3.0-13ubuntu1 dash_0.5.10.2-7 dbus_1.12.18-1ubuntu1 dbus-user-session_1.12.18-1ubuntu1 dconf-gsettings-backend_0.36.0-1 dconf-service_0.36.0-1 debconf_1.5.74 debhelper_13.1ubuntu1 debianutils_4.11 dh-autoreconf_19 dh-python_4.20200315 dh-strip-nondeterminism_1.8.1-1 diffutils_1:3.7-3 doxygen_1.8.17-0ubuntu2 dpkg_1.19.7ubuntu4 dpkg-dev_1.19.7ubuntu4 dwz_0.13-5 e2fsprogs_1.45.6-1ubuntu1 fakeroot_1.24-1 file_1:5.38-5 findutils_4.7.0-1ubuntu1 fontconfig_2.13.1-2ubuntu3 fontconfig-config_2.13.1-2ubuntu3 fonts-dejavu-core_2.37-2 fonts-lmodern_2.004.5-6 fonts-urw-base35_20170801.1-3 g++_4:9.3.0-1ubuntu2 g++-9_9.3.0-13ubuntu1 gcc_4:9.3.0-1ubuntu2 gcc-10-base_10.1.0-3ubuntu1 gcc-8-base_8.4.0-4ubuntu1 gcc-9_9.3.0-13ubuntu1 gcc-9-base_9.3.0-13ubuntu1 gettext_0.19.8.1-10build1 gettext-base_0.19.8.1-10build1 gfortran-9_9.3.0-13ubuntu1 ghostscript_9.52~dfsg-1ubuntu1 glib-networking_2.64.2-1 glib-networking-common_2.64.2-1 glib-networking-services_2.64.2-1 gpg_2.2.20-1ubuntu1 gpg-agent_2.2.20-1ubuntu1 gpgconf_2.2.20-1ubuntu1 gpgv_2.2.20-1ubuntu1 graphviz_2.42.2-4 grep_3.4-1 groff-base_1.22.4-5 gsettings-desktop-schemas_3.36.0-1ubuntu1 gtk-update-icon-cache_3.24.20-1ubuntu1 gzip_1.10-2ubuntu1 hicolor-icon-theme_0.17-2 hostname_3.23 humanity-icon-theme_0.6.15 ibverbs-providers_29.0-1build1 icu-devtools_66.1-2ubuntu2 init-system-helpers_1.57 intltool-debian_0.35.0+20060710.5 libacl1_2.2.53-8 libann0_1.1.2+doc-7build1 libapache-pom-java_18-1 libapparmor1_2.13.3-7ubuntu6 libapt-pkg6.0_2.1.6 libarchive-zip-perl_1.68-1 libarchive13_3.4.3-1 libargon2-1_0~20171227-0.2 libasn1-8-heimdal_7.7.0+dfsg-2 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+------------------------------------------------------------------------------+ | Build | +------------------------------------------------------------------------------+ Unpack source ------------- -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA256 Format: 3.0 (quilt) Source: openbabel Binary: openbabel, openbabel-gui, libopenbabel-dev, libopenbabel7, libopenbabel-doc, python3-openbabel, libchemistry-openbabel-perl Architecture: any all Version: 3.1.1+dfsg-3ubuntu1 Maintainer: Debichem Team Uploaders: Michael Banck , Daniel Leidert , Andrius Merkys Homepage: http://openbabel.sourceforge.net Standards-Version: 4.4.1 Vcs-Browser: https://salsa.debian.org/debichem-team/openbabel Vcs-Git: https://salsa.debian.org/debichem-team/openbabel.git Testsuite: autopkgtest Build-Depends: cmake, debhelper (>= 12), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.0-gtk3-dev, libxml2-dev, 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92978A6E195E4921825F7FF0F34F09744E9F5DD9 gpgv: Can't check signature: No public key dpkg-source: warning: failed to verify signature on ./openbabel_3.1.1+dfsg-3ubuntu1.dsc dpkg-source: info: extracting openbabel in /<> dpkg-source: info: unpacking openbabel_3.1.1+dfsg.orig.tar.xz dpkg-source: info: unpacking openbabel_3.1.1+dfsg-3ubuntu1.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying remove_link_top.diff dpkg-source: info: applying 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85.patch Check disk space ---------------- Sufficient free space for build User Environment ---------------- APT_CONFIG=/var/lib/sbuild/apt.conf DEB_BUILD_OPTIONS=parallel=8 HOME=/sbuild-nonexistent LANG=C.UTF-8 LC_ALL=C.UTF-8 LOGNAME=buildd PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games SCHROOT_ALIAS_NAME=build-PACKAGEBUILD-19452298 SCHROOT_CHROOT_NAME=build-PACKAGEBUILD-19452298 SCHROOT_COMMAND=env SCHROOT_GID=2501 SCHROOT_GROUP=buildd SCHROOT_SESSION_ID=build-PACKAGEBUILD-19452298 SCHROOT_UID=2001 SCHROOT_USER=buildd SHELL=/bin/sh TERM=unknown USER=buildd V=1 dpkg-buildpackage ----------------- Command: dpkg-buildpackage -us -uc -mLaunchpad Build Daemon -B -rfakeroot dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-3ubuntu1 dpkg-buildpackage: info: source distribution groovy dpkg-source --before-build . dpkg-buildpackage: info: host architecture riscv64 debian/rules clean dh clean --with=python3 --builddirectory=/<>/builddir dh_auto_clean -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_autoreconf_clean -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_clean -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules binary-arch dh binary-arch --with=python3 --builddirectory=/<>/builddir dh_update_autotools_config -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_autoreconf -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_configure make[1]: Entering directory '/<>' dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON cd builddir && cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/riscv64-linux-gnu -DCMAKE_BUILD_TYPE=None -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON .. -- The C compiler identification is GNU 9.3.0 -- The CXX compiler identification is GNU 9.3.0 -- Check for working C compiler: /usr/bin/cc -- Check for working C compiler: /usr/bin/cc -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Detecting C compile features -- Detecting C compile features - done -- Check for working CXX compiler: /usr/bin/c++ -- Check for working CXX compiler: /usr/bin/c++ -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Deprecation Warning at CMakeLists.txt:14 (cmake_policy): The OLD behavior for policy CMP0042 will be removed from a future version of CMake. The cmake-policies(7) manual explains that the OLD behaviors of all policies are deprecated and that a policy should be set to OLD only under specific short-term circumstances. Projects should be ported to the NEW behavior and not rely on setting a policy to OLD. -- Found INCHI: /usr/lib/riscv64-linux-gnu/libinchi.so -- Found LibXml2: /usr/lib/riscv64-linux-gnu/libxml2.so (found version "2.9.10") -- Found ZLIB: /usr/lib/riscv64-linux-gnu/libz.so (found version "1.2.11") -- Found wxWidgets: -L/usr/lib/riscv64-linux-gnu;-pthread;;;-lwx_baseu-3.0;-lwx_gtk3u_core-3.0;-lwx_gtk3u_adv-3.0 (found version "3.0.5") -- Looking for conio.h -- Looking for conio.h - not found -- Looking for sys/time.h -- Looking for sys/time.h - found -- Looking for time.h -- Looking for time.h - found -- Looking for strings.h -- Looking for strings.h - found -- Looking for rpc/xdr.h -- Looking for rpc/xdr.h - found -- Looking for regex.h -- Looking for regex.h - found -- Looking for C++ include sstream -- Looking for C++ include sstream - found -- Looking for rint -- Looking for rint - not found -- Looking for snprintf -- Looking for snprintf - found -- Looking for sranddev -- Looking for sranddev - not found -- Looking for strcasecmp -- Looking for strcasecmp - found -- Looking for strncasecmp -- Looking for strncasecmp - found -- Looking for dlopen in dl -- Looking for dlopen in dl - found -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of clock_t -- Check size of clock_t - done -- Performing Test SCANDIR_NEEDS_CONST -- Performing Test SCANDIR_NEEDS_CONST - Failed -- Performing Test HAVE_GCC_VISIBILITY -- Performing Test HAVE_GCC_VISIBILITY - Success -- Checking available shared pointer... -- Performing Test HAVE_STD_SHARED_PTR -- Performing Test HAVE_STD_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR -- Performing Test HAVE_STD_TR1_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER - Success -- Use std::tr1::shared_ptr in tr1/memory -- Found Boost: /usr/lib/riscv64-linux-gnu/cmake/Boost-1.71.0/BoostConfig.cmake (found version "1.71.0") found components: program_options iostreams -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found Eigen3: /usr/include/eigen3 (Required is at least version "2.91.0") -- Found Boost: /usr/lib/riscv64-linux-gnu/cmake/Boost-1.71.0/BoostConfig.cmake (found version "1.71.0") found components: filesystem iostreams unit_test_framework -- maeparser include dir set as '/usr/include' -- maeparser libraries set as '/usr/lib/riscv64-linux-gnu/libmaeparser.so' -- Maestro formats will be supported. Using MaeParser libraries at /usr/lib/riscv64-linux-gnu/libmaeparser.so. -- coordgen include dir set as /usr/include -- coordgen libraries set as '/usr/lib/riscv64-linux-gnu/libcoordgen.so' -- coordgen templates file set as '/usr/share/coordgen/templates.mae' -- Coordinate generation with Coordgen will be supported. Using Coordgen libraries at /usr/lib/riscv64-linux-gnu/libcoordgen.so. -- Found PkgConfig: /usr/bin/pkg-config (found version "0.29.2") -- Found RapidJSON: /usr/include (found suitable version "1.1.0", minimum required is "1.1.0") -- JSON formats will be supported. Using RapidJSON 1.1.0 at /usr/include -- Checking for module 'cairo' -- Found cairo, version 1.16.0 -- Found Cairo: /usr/lib/riscv64-linux-gnu/libcairo.so -- Cairo found. PNG output will be supported. -- Found Doxygen: /usr/bin/doxygen (found version "1.8.17") found components: doxygen dot -- Found Boost: /usr/lib/riscv64-linux-gnu/cmake/Boost-1.71.0/BoostConfig.cmake (found suitable version "1.71.0", minimum required is "1.45.0") found components: system -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found Boost: /usr/lib/riscv64-linux-gnu/cmake/Boost-1.71.0/BoostConfig.cmake (found version "1.71.0") found components: program_options iostreams -- Looking for getopt -- Looking for getopt - found -- Attempting to build the GUI -- wxWidgets found => GUI will be built -- Found PythonInterp: /usr/bin/python3 (found version "3.8.3") -- Found SWIG: /usr/bin/swig4.0 (found version "4.0.1") -- Found SWIG: /usr/bin/swig4.0 (found suitable version "4.0.1", minimum required is "2.0") -- Found PythonLibs: /usr/lib/riscv64-linux-gnu/libpython3.8.so (found version "3.8.3") -- Python bindings will be compiled -- Found Perl: /usr/bin/perl (found version "5.30.3") -- Found PerlLibs: /usr/lib/riscv64-linux-gnu/libperl.so.5.30 (found version "5.30.3") -- Perl bindings will be compiled -- Configuring done -- Generating done CMake Warning: Manually-specified variables were not used by the project: CMAKE_EXPORT_NO_PACKAGE_REGISTRY OBPERL_INSTALLDIRS -- Build files have been written to: /<>/builddir sed -i -e "s@##DEB_HOST_MULTIARCH##@riscv64-linux-gnu@g" \ debian/libopenbabel-dev.install \ debian/libopenbabel7.install make[1]: Leaving directory '/<>' debian/rules override_dh_auto_build make[1]: Entering directory '/<>' dh_auto_build cd builddir && make -j8 "INSTALL=install --strip-program=true" make[2]: Entering directory '/<>/builddir' /usr/bin/cmake -S/<> -B/<>/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles /<>/builddir/CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[3]: Entering directory '/<>/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake --color= Scanning dependencies of target openbabel make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/<>/builddir' [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /<>/src/bitvec.cpp [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o [ 0%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/alias.cpp.o -c /<>/src/alias.cpp cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/atom.cpp.o -c /<>/src/atom.cpp cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/base.cpp.o -c /<>/src/base.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/canon.cpp.o -c /<>/src/canon.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /<>/src/bondtyper.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/bond.cpp.o -c /<>/src/bond.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/builder.cpp.o -c /<>/src/builder.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 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-DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/data.cpp.o -c /<>/src/data.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data_utilities.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/data_utilities.cpp.o -c /<>/src/data_utilities.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/descriptor.cpp.o -c /<>/src/descriptor.cpp [ 3%] Building CXX object 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-I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /<>/src/fingerprint.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 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/usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /<>/src/graphsym.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/grid.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/grid.cpp.o -c /<>/src/grid.cpp [ 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-I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /<>/src/isomorphism.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/kekulize.cpp.o -c /<>/src/kekulize.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/locale.cpp.o -c /<>/src/locale.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 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/<>/src/molchrg.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/mol.cpp.o -c /<>/src/mol.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /<>/src/obconversion.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security 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/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /<>/src/obiter.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /<>/src/obutil.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/op.cpp.o -c /<>/src/op.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /<>/src/parsmart.cpp [ 7%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS 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-isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/query.cpp.o -c /<>/src/query.cpp [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC 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-I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /<>/src/spectrophore.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /<>/src/tautomer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /<>/src/tokenst.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o cd /<>/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ 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/usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/typer.cpp.o -c /<>/src/typer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /<>/src/obmolecformat.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /<>/src/conformersearch.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /<>/src/confsearch.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /<>/src/distgeom.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /<>/src/dlhandler_unix.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /<>/src/depict/depict.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /<>/src/depict/svgpainter.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /<>/src/math/matrix3x3.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /<>/src/math/spacegroup.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /<>/src/math/transform3d.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /<>/src/math/vector3.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /<>/src/math/align.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /<>/src/stereo/stereo.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /<>/src/stereo/tetranonplanar.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -c /<>/src/stereo/tetraplanar.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -c /<>/src/stereo/squareplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /<>/src/stereo/cistrans.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /<>/src/stereo/tetrahedral.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /<>/src/stereo/perception.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /<>/src/stereo/facade.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /<>/src/stereo/gen3dstereohelper.cpp /<>/src/stereo/perception.cpp: In function ‘void OpenBabel::StereoRefToImplicit(OpenBabel::OBMol&, OpenBabel::OBStereo::Ref)’: /<>/src/stereo/perception.cpp:2973:16: warning: ‘template class std::binder1st’ is deprecated [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ^~~~~~~~~ In file included from /usr/include/c++/9/bits/stl_function.h:1392, from /usr/include/c++/9/bits/stl_tree.h:65, from /usr/include/c++/9/map:60, from /<>/include/openbabel/base.h:26, from /<>/include/openbabel/stereo/stereo.h:27, from /<>/include/openbabel/stereo/tetranonplanar.h:27, from /<>/include/openbabel/stereo/tetrahedral.h:27, from /<>/src/stereo/perception.cpp:26: /usr/include/c++/9/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /<>/src/stereo/perception.cpp: In function ‘void OpenBabel::ImplicitRefToStereo(OpenBabel::OBMol&, OpenBabel::OBStereo::Ref, OpenBabel::OBStereo::Ref)’: /<>/src/stereo/perception.cpp:3005:16: warning: ‘template class std::binder1st’ is deprecated [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ^~~~~~~~~ In file included from /usr/include/c++/9/bits/stl_function.h:1392, from /usr/include/c++/9/bits/stl_tree.h:65, from /usr/include/c++/9/map:60, from /<>/include/openbabel/base.h:26, from /<>/include/openbabel/stereo/stereo.h:27, from /<>/include/openbabel/stereo/tetranonplanar.h:27, from /<>/include/openbabel/stereo/tetrahedral.h:27, from /<>/src/stereo/perception.cpp:26: /usr/include/c++/9/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ [ 15%] Linking CXX shared library ../lib/libopenbabel.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/openbabel.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -Wl,-soname,libopenbabel.so.7 -o ../lib/libopenbabel.so.7.0.0 CMakeFiles/openbabel.dir/alias.cpp.o CMakeFiles/openbabel.dir/atom.cpp.o CMakeFiles/openbabel.dir/base.cpp.o CMakeFiles/openbabel.dir/bitvec.cpp.o CMakeFiles/openbabel.dir/bond.cpp.o CMakeFiles/openbabel.dir/bondtyper.cpp.o CMakeFiles/openbabel.dir/builder.cpp.o CMakeFiles/openbabel.dir/canon.cpp.o CMakeFiles/openbabel.dir/chains.cpp.o CMakeFiles/openbabel.dir/chargemodel.cpp.o CMakeFiles/openbabel.dir/data.cpp.o CMakeFiles/openbabel.dir/data_utilities.cpp.o CMakeFiles/openbabel.dir/descriptor.cpp.o CMakeFiles/openbabel.dir/elements.cpp.o CMakeFiles/openbabel.dir/fingerprint.cpp.o CMakeFiles/openbabel.dir/forcefield.cpp.o CMakeFiles/openbabel.dir/format.cpp.o CMakeFiles/openbabel.dir/generic.cpp.o CMakeFiles/openbabel.dir/graphsym.cpp.o CMakeFiles/openbabel.dir/grid.cpp.o CMakeFiles/openbabel.dir/griddata.cpp.o CMakeFiles/openbabel.dir/isomorphism.cpp.o CMakeFiles/openbabel.dir/kekulize.cpp.o CMakeFiles/openbabel.dir/locale.cpp.o CMakeFiles/openbabel.dir/matrix.cpp.o CMakeFiles/openbabel.dir/mcdlutil.cpp.o CMakeFiles/openbabel.dir/molchrg.cpp.o CMakeFiles/openbabel.dir/mol.cpp.o CMakeFiles/openbabel.dir/obconversion.cpp.o CMakeFiles/openbabel.dir/oberror.cpp.o CMakeFiles/openbabel.dir/obfunctions.cpp.o CMakeFiles/openbabel.dir/obiter.cpp.o CMakeFiles/openbabel.dir/obutil.cpp.o CMakeFiles/openbabel.dir/op.cpp.o CMakeFiles/openbabel.dir/parsmart.cpp.o CMakeFiles/openbabel.dir/patty.cpp.o CMakeFiles/openbabel.dir/phmodel.cpp.o CMakeFiles/openbabel.dir/plugin.cpp.o CMakeFiles/openbabel.dir/pointgroup.cpp.o CMakeFiles/openbabel.dir/query.cpp.o CMakeFiles/openbabel.dir/rand.cpp.o CMakeFiles/openbabel.dir/reactionfacade.cpp.o CMakeFiles/openbabel.dir/residue.cpp.o CMakeFiles/openbabel.dir/ring.cpp.o CMakeFiles/openbabel.dir/rotamer.cpp.o CMakeFiles/openbabel.dir/rotor.cpp.o CMakeFiles/openbabel.dir/spectrophore.cpp.o CMakeFiles/openbabel.dir/tautomer.cpp.o CMakeFiles/openbabel.dir/tokenst.cpp.o CMakeFiles/openbabel.dir/transform.cpp.o CMakeFiles/openbabel.dir/typer.cpp.o CMakeFiles/openbabel.dir/obmolecformat.cpp.o CMakeFiles/openbabel.dir/conformersearch.cpp.o CMakeFiles/openbabel.dir/confsearch.cpp.o CMakeFiles/openbabel.dir/distgeom.cpp.o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o CMakeFiles/openbabel.dir/depict/depict.cpp.o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o CMakeFiles/openbabel.dir/math/transform3d.cpp.o CMakeFiles/openbabel.dir/math/vector3.cpp.o CMakeFiles/openbabel.dir/math/align.cpp.o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o CMakeFiles/openbabel.dir/stereo/perception.cpp.o CMakeFiles/openbabel.dir/stereo/facade.cpp.o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz cd /<>/builddir/src && /usr/bin/cmake -E cmake_symlink_library ../lib/libopenbabel.so.7.0.0 ../lib/libopenbabel.so.7 ../lib/libopenbabel.so make[4]: Leaving directory '/<>/builddir' [ 15%] Built target openbabel make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake --color= make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[4]: Entering directory '/<>/builddir' make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_forcefields.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake --color= Scanning dependencies of target mdffformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build Scanning dependencies of target plugin_forcefields make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make[4]: Entering directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' Scanning dependencies of target plugin_fingerprints make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build Scanning dependencies of target cacaoformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build make[4]: Entering directory '/<>/builddir' Scanning dependencies of target acrformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build Scanning dependencies of target plugin_descriptors make[4]: Entering directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build [ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /<>/src/forcefields/forcefieldgaff.cpp make[4]: Entering directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' [ 15%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /<>/src/formats/mdffformat.cpp [ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /<>/src/fingerprints/finger2.cpp [ 16%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /<>/src/descriptors/cansmidescriptor.cpp [ 16%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /<>/src/formats/cacaoformat.cpp Scanning dependencies of target plugin_charges [ 16%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /<>/src/formats/acrformat.cpp make[4]: Entering directory '/<>/builddir' Scanning dependencies of target plugin_ops make[4]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build make[4]: Entering directory '/<>/builddir' [ 16%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /<>/src/charges/eem.cpp [ 16%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /<>/src/ops/addfilename.cpp [ 16%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /<>/src/descriptors/cmpdfilter.cpp [ 16%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /<>/src/ops/addinindex.cpp [ 17%] Linking CXX shared module ../../lib/acrformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 17%] Built target acrformat [ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /<>/src/ops/addpolarh.cpp [ 18%] Linking CXX shared module ../../lib/cacaoformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 18%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /<>/src/fingerprints/finger3.cpp [ 18%] Built target cacaoformat [ 18%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /<>/src/fingerprints/fingerecfp.cpp [ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /<>/src/charges/gasteiger.cpp [ 18%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /<>/src/descriptors/groupcontrib.cpp [ 18%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /<>/src/descriptors/filters.cpp [ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /<>/src/ops/addnonpolarh.cpp [ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /<>/src/charges/none.cpp [ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /<>/src/ops/canonical.cpp [ 19%] Linking CXX shared module ../../lib/mdffformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /<>/src/ops/changecell.cpp make[4]: Leaving directory '/<>/builddir' [ 19%] Built target mdffformat [ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /<>/src/ops/delpolarh.cpp [ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /<>/src/descriptors/inchidescriptor.cpp [ 20%] Linking CXX shared module ../lib/plugin_fingerprints.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 20%] Built target plugin_fingerprints [ 21%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /<>/src/descriptors/smartsdescriptors.cpp [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /<>/src/ops/delnonpolarh.cpp [ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /<>/src/charges/mmff94.cpp [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /<>/src/ops/gen2D.cpp [ 21%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /<>/src/forcefields/forcefieldghemical.cpp [ 21%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /<>/src/forcefields/forcefieldmmff94.cpp [ 21%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /<>/src/forcefields/forcefielduff.cpp [ 21%] Linking CXX shared module ../lib/plugin_descriptors.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 21%] Built target plugin_descriptors make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake --color= Scanning dependencies of target balstformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[4]: Entering directory '/<>/builddir' [ 21%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /<>/src/formats/balstformat.cpp [ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /<>/src/ops/fillUC.cpp [ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /<>/src/charges/fromfile.cpp [ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /<>/src/charges/eqeq.cpp [ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /<>/src/charges/qeq.cpp [ 23%] Linking CXX shared module ../../lib/balstformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 23%] Built target balstformat make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color= Scanning dependencies of target MCDLformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[4]: Entering directory '/<>/builddir' [ 23%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /<>/src/formats/MCDLformat.cpp [ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /<>/src/ops/forcefield.cpp [ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /<>/src/ops/gen3d.cpp /<>/src/formats/MCDLformat.cpp: In member function ‘std::string OpenBabel::MCDLFormat::constring(int (*)[4], char*)’: /<>/src/formats/MCDLformat.cpp:214:31: warning: ‘%s’ directive writing up to 99 bytes into a region of size 82 [-Wformat-overflow=] 214 | sprintf(line,"%s%d",semis,icons[j]); | ^~ ~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/MCDLformat.cpp:21: /usr/include/riscv64-linux-gnu/bits/stdio2.h:36:34: note: ‘__builtin___sprintf_chk’ output between 2 and 111 bytes into a destination of size 82 36 | return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 37 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /<>/src/ops/largest.cpp [ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /<>/src/ops/loader.cpp make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color= Scanning dependencies of target molproformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[4]: Entering directory '/<>/builddir' [ 23%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /<>/src/formats/molproformat.cpp make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color= Scanning dependencies of target orcaformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake --color= [ 23%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /<>/src/formats/orcaformat.cpp Scanning dependencies of target zindoformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/<>/builddir' [ 23%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /<>/src/formats/zindoformat.cpp [ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /<>/src/ops/neutralize.cpp [ 25%] Linking CXX shared module ../../lib/molproformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /<>/src/ops/opsplit.cpp make[4]: Leaving directory '/<>/builddir' [ 25%] Built target molproformat make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake --color= Scanning dependencies of target xsfformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[4]: Entering directory '/<>/builddir' [ 26%] Linking CXX shared module ../../lib/zindoformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 [ 26%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /<>/src/formats/xsfformat.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 26%] Built target zindoformat make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake --color= Scanning dependencies of target gausscubeformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build make[4]: Entering directory '/<>/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /<>/src/formats/gausscubeformat.cpp [ 27%] Linking CXX shared module ../lib/plugin_forcefields.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 28%] Linking CXX shared module ../../lib/MCDLformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 28%] Built target MCDLformat [ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /<>/src/ops/optransform.cpp make[4]: Leaving directory '/<>/builddir' [ 28%] Built target plugin_forcefields make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake --color= Scanning dependencies of target qchemformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /<>/src/formats/qchemformat.cpp [ 28%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /<>/src/charges/qtpie.cpp [ 28%] Linking CXX shared module ../../lib/xsfformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 28%] Built target xsfformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake --color= Scanning dependencies of target crkformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /<>/src/formats/crkformat.cpp [ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /<>/src/ops/partialcharges.cpp [ 28%] Linking CXX shared module ../../lib/orcaformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 28%] Built target orcaformat make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color= Scanning dependencies of target mmodformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/<>/builddir' [ 28%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /<>/src/formats/mmodformat.cpp [ 28%] Linking CXX shared module ../../lib/qchemformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 28%] Built target qchemformat [ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /<>/src/ops/readconformers.cpp make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend [ 28%] Linking CXX shared module ../../lib/crkformat.so make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake --color= cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz Scanning dependencies of target amberformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[4]: Entering directory '/<>/builddir' [ 29%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /<>/src/formats/amberformat.cpp make[4]: Leaving directory '/<>/builddir' [ 29%] Built target crkformat make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color= Scanning dependencies of target titleformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[4]: Entering directory '/<>/builddir' [ 29%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /<>/src/formats/titleformat.cpp [ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /<>/src/ops/sort.cpp [ 31%] Linking CXX shared module ../../lib/gausscubeformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 31%] Built target gausscubeformat make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color= Scanning dependencies of target acesformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build make[4]: Entering directory '/<>/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /<>/src/formats/acesformat.cpp [ 31%] Linking CXX shared module ../../lib/mmodformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 31%] Built target mmodformat make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake --color= Scanning dependencies of target CSRformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build [ 31%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /<>/src/ops/opisomorph.cpp make[4]: Entering directory '/<>/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /<>/src/formats/CSRformat.cpp [ 31%] Linking CXX shared module ../../lib/titleformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 31%] Linking CXX shared module ../../lib/amberformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 31%] Built target amberformat [ 31%] Built target titleformat make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color= [ 31%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /<>/src/ops/ophighlight.cpp Scanning dependencies of target moldenformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[4]: Entering directory '/<>/builddir' [ 31%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /<>/src/formats/moldenformat.cpp In file included from /usr/include/string.h:495, from /usr/include/c++/9/cstring:42, from /<>/include/openbabel/plugin.h:29, from /<>/include/openbabel/format.h:22, from /<>/include/openbabel/obconversion.h:37, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/CSRformat.cpp:17: In function ‘char* strncpy(char*, const char*, size_t)’, inlined from ‘char* OpenBabel::CSRFormat::PadString(char*, int)’ at /<>/src/formats/CSRformat.cpp:192:12: /usr/include/riscv64-linux-gnu/bits/string_fortified.h:106:34: warning: ‘char* __builtin_strncpy(char*, const char*, long unsigned int)’ specified bound depends on the length of the source argument [-Wstringop-overflow=] 106 | return __builtin___strncpy_chk (__dest, __src, __len, __bos (__dest)); | ~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/CSRformat.cpp: In member function ‘char* OpenBabel::CSRFormat::PadString(char*, int)’: /<>/src/formats/CSRformat.cpp:192:12: note: length computed here 192 | strncpy(output, input, strlen(input)); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 31%] Linking CXX shared module ../../lib/CSRformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 31%] Built target CSRformat [ 31%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /<>/src/ops/xout.cpp [ 31%] Linking CXX shared module ../../lib/acesformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 31%] Built target acesformat [ 31%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /<>/src/ops/conformer.cpp [ 32%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /<>/src/ops/opalign.cpp [ 32%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /<>/src/ops/opconfab.cpp make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color= Scanning dependencies of target bgfformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Entering directory '/<>/builddir' [ 32%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /<>/src/formats/bgfformat.cpp make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake --color= Scanning dependencies of target mopacformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/<>/builddir' [ 32%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /<>/src/formats/mopacformat.cpp [ 32%] Linking CXX shared module ../../lib/moldenformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 32%] Built target moldenformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake --color= Scanning dependencies of target xyzformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make[4]: Entering directory '/<>/builddir' [ 33%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /<>/src/formats/xyzformat.cpp make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color= Scanning dependencies of target jaguarformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build make[4]: Entering directory '/<>/builddir' [ 33%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /<>/src/formats/jaguarformat.cpp make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake --color= Scanning dependencies of target mol2format make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build make[4]: Entering directory '/<>/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /<>/src/formats/mol2format.cpp [ 34%] Linking CXX shared module ../lib/plugin_ops.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 35%] Linking CXX shared module ../../lib/bgfformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 35%] Built target bgfformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake --color= [ 35%] Built target plugin_ops make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake --color= Scanning dependencies of target hinformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make[4]: Entering directory '/<>/builddir' Scanning dependencies of target gausszmatformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[4]: Entering directory '/<>/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /<>/src/formats/hinformat.cpp [ 35%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /<>/src/formats/gausszmatformat.cpp make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake --color= [ 35%] Linking CXX shared module ../../lib/xyzformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 Scanning dependencies of target rxnformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make[4]: Entering directory '/<>/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 35%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /<>/src/formats/rxnformat.cpp make[4]: Leaving directory '/<>/builddir' [ 35%] Built target xyzformat make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake --color= Scanning dependencies of target pwscfformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Entering directory '/<>/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /<>/src/formats/pwscfformat.cpp [ 36%] Linking CXX shared module ../../lib/jaguarformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 36%] Built target jaguarformat make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake --color= Scanning dependencies of target cofformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/<>/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /<>/src/formats/cofformat.cpp /<>/src/formats/mol2format.cpp: In member function ‘virtual bool OpenBabel::MOL2Format::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/mol2format.cpp:720:40: warning: ‘%-6s’ directive output may be truncated writing between 6 and 32767 bytes into a region of size between 32756 and 32760 [-Wformat-truncation=] 720 | snprintf(buffer,BUFF_SIZE,"%7d %-6s %9.4f %9.4f %9.4f %-5s %3s %-8s %9.4f", | ^~~~ 721 | atom->GetIdx(),label, | ~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mol2format.cpp:17: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output 77 or more bytes (assuming 98361) into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/mol2format.cpp:760:51: warning: ‘%2s’ directive output may be truncated writing between 2 and 32767 bytes into a region of size between 32730 and 32747 [-Wformat-truncation=] 760 | snprintf(buffer, BUFF_SIZE,"%6d %5d %5d %2s", | ^~~ 761 | bond->GetIdx()+1,bond->GetBeginAtomIdx(),bond->GetEndAtomIdx(), 762 | label); | ~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/mol2format.cpp:17: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 24 and 32806 bytes into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/mopacformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 36%] Built target mopacformat make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake --color= Scanning dependencies of target gulpformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make[4]: Entering directory '/<>/builddir' [ 36%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /<>/src/formats/gulpformat.cpp [ 36%] Linking CXX shared module ../../lib/hinformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 36%] Built target hinformat make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake --color= Scanning dependencies of target posformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[4]: Entering directory '/<>/builddir' [ 37%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/posformat.dir/posformat.cpp.o -c /<>/src/formats/posformat.cpp [ 37%] Linking CXX shared module ../../lib/rxnformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 37%] Linking CXX shared module ../../lib/mol2format.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 37%] Built target rxnformat make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake --color= Scanning dependencies of target reportformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[4]: Entering directory '/<>/builddir' [ 38%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /<>/src/formats/reportformat.cpp make[4]: Leaving directory '/<>/builddir' [ 38%] Built target mol2format make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake --color= [ 38%] Linking CXX shared module ../../lib/pwscfformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 Scanning dependencies of target confabreport make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Entering directory '/<>/builddir' [ 38%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /<>/src/formats/confabreport.cpp make[4]: Leaving directory '/<>/builddir' [ 38%] Built target pwscfformat make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake --color= Scanning dependencies of target chem3dformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build make[4]: Entering directory '/<>/builddir' [ 38%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /<>/src/formats/chem3dformat.cpp [ 38%] Linking CXX shared module ../../lib/gausszmatformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 38%] Built target gausszmatformat make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake --color= Scanning dependencies of target castepformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make[4]: Entering directory '/<>/builddir' [ 39%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /<>/src/formats/castepformat.cpp [ 39%] Linking CXX shared module ../../lib/posformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 39%] Built target posformat make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake --color= Scanning dependencies of target adfformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[4]: Entering directory '/<>/builddir' [ 39%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /<>/src/formats/adfformat.cpp [ 39%] Linking CXX shared module ../../lib/gulpformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 39%] Linking CXX shared module ../../lib/cofformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 39%] Linking CXX shared module ../../lib/chem3dformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/<>/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 39%] Built target gulpformat make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/builddir' Scanning dependencies of target outformat [ 39%] Built target cofformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/outformat.dir/outformat.cpp.o -c /<>/src/formats/outformat.cpp Scanning dependencies of target nulformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[4]: Entering directory '/<>/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /<>/src/formats/nulformat.cpp make[4]: Leaving directory '/<>/builddir' [ 40%] Linking CXX shared module ../../lib/reportformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 [ 40%] Built target chem3dformat make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color= /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz Scanning dependencies of target textformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make[4]: Entering directory '/<>/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/textformat.dir/textformat.cpp.o -c /<>/src/formats/textformat.cpp make[4]: Leaving directory '/<>/builddir' [ 40%] Built target reportformat make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color= Scanning dependencies of target pqrformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make[4]: Entering directory '/<>/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /<>/src/formats/pqrformat.cpp [ 40%] Linking CXX shared module ../../lib/castepformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 [ 41%] Linking CXX shared module ../../lib/confabreport.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 41%] Built target castepformat make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color= [ 41%] Built target confabreport make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake --color= Scanning dependencies of target stlformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[4]: Entering directory '/<>/builddir' Scanning dependencies of target nwchemformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make[4]: Entering directory '/<>/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /<>/src/formats/stlformat.cpp [ 42%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /<>/src/formats/nwchemformat.cpp [ 42%] Linking CXX shared module ../../lib/nulformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 42%] Built target nulformat make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color= Scanning dependencies of target povrayformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make[4]: Entering directory '/<>/builddir' [ 42%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /<>/src/formats/povrayformat.cpp [ 42%] Linking CXX shared module ../../lib/textformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 42%] Built target textformat make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake --color= Scanning dependencies of target inchiformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /<>/src/formats/inchiformat.cpp [ 43%] Linking CXX shared module ../../lib/outformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 43%] Built target outformat make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake --color= Scanning dependencies of target aoforceformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/<>/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /<>/src/formats/aoforceformat.cpp /<>/src/formats/pqrformat.cpp: In member function ‘virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/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:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pqrformat.cpp:16: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/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 file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pqrformat.cpp:16: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 5 and 17 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 43%] Linking CXX shared module ../../lib/stlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 43%] Built target stlformat make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color= Scanning dependencies of target maeformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build make[4]: Entering directory '/<>/builddir' [ 44%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /<>/src/formats/maeformat.cpp [ 45%] Linking CXX shared module ../../lib/pqrformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 45%] Built target pqrformat make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake --color= Scanning dependencies of target rinchiformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /<>/src/formats/rinchiformat.cpp [ 45%] Linking CXX shared module ../../lib/adfformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 45%] Built target adfformat make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake --color= Scanning dependencies of target MNAformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Entering directory '/<>/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /<>/src/formats/MNAformat.cpp [ 45%] Linking CXX shared module ../../lib/povrayformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 45%] Built target povrayformat make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake --color= Scanning dependencies of target boxformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build make[4]: Entering directory '/<>/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /<>/src/formats/boxformat.cpp [ 45%] Linking CXX shared module ../../lib/aoforceformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 45%] Built target aoforceformat [ 45%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /<>/src/formats/getinchi.cpp [ 45%] Linking CXX shared module ../lib/plugin_charges.so cd /<>/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 45%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /<>/src/ops/unique.cpp make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake --color= Scanning dependencies of target asciiformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /<>/src/formats/asciiformat.cpp [ 45%] Linking CXX shared module ../../lib/nwchemformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 45%] Linking CXX shared module ../../lib/rinchiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 45%] Built target plugin_charges make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend [ 45%] Built target nwchemformat make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake --color= Scanning dependencies of target pngformat make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[4]: Entering directory '/<>/builddir' Scanning dependencies of target mdlformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build [ 45%] Built target rinchiformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[4]: Entering directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake --color= [ 45%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /<>/src/formats/pngformat.cpp [ 45%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /<>/src/formats/mdlformat.cpp Scanning dependencies of target PQSformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build make[4]: Entering directory '/<>/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /<>/src/formats/PQSformat.cpp [ 45%] Linking CXX shared module ../../lib/boxformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 45%] Built target boxformat make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color= Scanning dependencies of target gamessformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build make[4]: Entering 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CMakeFiles/MNAformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 46%] Built target MNAformat make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color= Scanning dependencies of target turbomoleformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[4]: Entering directory '/<>/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /<>/src/formats/turbomoleformat.cpp [ 47%] Linking CXX shared module ../../lib/inchiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 47%] Built target inchiformat make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color= Scanning dependencies of target thermoformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build make[4]: Entering directory '/<>/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /<>/src/formats/thermoformat.cpp [ 48%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /<>/src/depict/asciipainter.cpp [ 48%] Linking CXX shared module ../../lib/pngformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 48%] Built target pngformat make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake --color= Scanning dependencies of target svgformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make[4]: Entering directory '/<>/builddir' [ 48%] Linking CXX shared module ../../lib/PQSformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 [ 49%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /<>/src/formats/svgformat.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 49%] Built target PQSformat make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake --color= Scanning dependencies of target painterformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[4]: Entering directory '/<>/builddir' [ 49%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /<>/src/formats/painterformat.cpp [ 49%] Linking CXX shared module ../../lib/turbomoleformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 49%] Built target turbomoleformat [ 49%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /<>/src/depict/commandpainter.cpp [ 49%] Linking CXX shared module ../../lib/asciiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 49%] Built target asciiformat make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color= Scanning dependencies of target daltonformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build make[4]: Entering directory '/<>/builddir' [ 49%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /<>/src/formats/daltonformat.cpp make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake --color= Scanning dependencies of target chemkinformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[4]: Entering directory '/<>/builddir' [ 50%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /<>/src/formats/chemkinformat.cpp [ 51%] Linking CXX shared module ../../lib/thermoformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 51%] Built target thermoformat make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color= [ 51%] Linking CXX shared module ../../lib/painterformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz Scanning dependencies of target xmlformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build make[4]: Entering directory '/<>/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /<>/src/formats/xml/xmlformat.cpp make[4]: Leaving directory '/<>/builddir' [ 51%] Built target painterformat make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake --color= Scanning dependencies of target abinitformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build make[4]: Entering directory '/<>/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /<>/src/formats/abinitformat.cpp [ 52%] Linking CXX shared module ../../lib/maeformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 52%] Built target maeformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake --color= Scanning dependencies of target tinkerformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build make[4]: Entering directory '/<>/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /<>/src/formats/tinkerformat.cpp [ 52%] Linking CXX shared module ../../lib/svgformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz /<>/src/formats/mdlformat.cpp: In member function ‘std::string OpenBabel::MDLFormat::GetTimeDate()’: /<>/src/formats/mdlformat.cpp:1709:27: warning: ‘%02d’ directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~ /<>/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/iomanip:40, from /<>/src/formats/mdlformat.cpp:27: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 11 and 56 bytes into a destination of size 11 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 53%] Linking CXX shared module ../../lib/daltonformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/<>/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 53%] Built target svgformat make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake --color= Scanning dependencies of target APIInterface make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/<>/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /<>/src/formats/APIInterface.cpp make[4]: Leaving directory '/<>/builddir' [ 53%] Built target daltonformat [ 53%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake --color= Scanning dependencies of target fchkformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[4]: Entering directory '/<>/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /<>/src/formats/fchkformat.cpp [ 53%] Linking CXX shared module ../../lib/APIInterface.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 53%] Linking CXX shared module ../../lib/gamessformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 53%] Built target APIInterface make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake --color= Scanning dependencies of target pubchem make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[4]: Entering directory '/<>/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /<>/src/formats/xml/pubchem.cpp make[4]: Leaving directory '/<>/builddir' [ 53%] Built target gamessformat [ 53%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp [ 53%] Linking CXX shared module ../../lib/abinitformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 53%] Built target abinitformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake --color= Scanning dependencies of target carformat [ 53%] Linking CXX shared module ../../lib/tinkerformat.so make[4]: Leaving directory '/<>/builddir' cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[4]: Entering directory '/<>/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/carformat.dir/carformat.cpp.o -c /<>/src/formats/carformat.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 53%] Built target tinkerformat make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake --color= Scanning dependencies of target pdbformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build make[4]: Entering directory '/<>/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /<>/src/formats/pdbformat.cpp [ 54%] Linking CXX shared module ../../lib/xmlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 54%] Built target xmlformat make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake --color= Scanning dependencies of target cccformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[4]: Entering directory '/<>/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /<>/src/formats/cccformat.cpp make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake --color= Scanning dependencies of target gamessukformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make[4]: Entering directory '/<>/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /<>/src/formats/gamessukformat.cpp [ 54%] Linking CXX shared module ../../lib/pubchem.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 55%] Linking CXX shared module ../../lib/mdlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 55%] Built target pubchem make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color= Scanning dependencies of target pcmodelformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/<>/builddir' [ 55%] Linking CXX shared module ../../lib/carformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 [ 56%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /<>/src/formats/pcmodelformat.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 56%] Built target mdlformat make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake --color= Scanning dependencies of target copyformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /<>/src/formats/copyformat.cpp make[4]: Leaving directory '/<>/builddir' [ 56%] Built target carformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake --color= Scanning dependencies of target chemdrawct make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build [ 56%] Linking CXX shared module ../../lib/chemkinformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /<>/src/formats/chemdrawct.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 56%] Linking CXX shared module ../../lib/cccformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 56%] Built target chemkinformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake --color= Scanning dependencies of target chemtoolformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /<>/src/formats/chemtoolformat.cpp make[4]: Leaving directory '/<>/builddir' [ 56%] Built target cccformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake --color= Scanning dependencies of target fhiaimsformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /<>/src/formats/fhiaimsformat.cpp /<>/src/formats/pdbformat.cpp: In member function ‘virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/pdbformat.cpp:684:58: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pdbformat.cpp:17: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/pdbformat.cpp:702:70: warning: ‘__builtin___snprintf_chk’ output may be truncated before the last format character [-Wformat-truncation=] 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pdbformat.cpp:17: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/pdbformat.cpp:739:35: warning: ‘%+d’ directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~ /<>/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pdbformat.cpp:17: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 3 and 7 bytes into a destination of size 3 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 56%] Linking CXX shared module ../../lib/fchkformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 56%] Linking CXX shared module ../../lib/copyformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 56%] Built target fchkformat make -f src/formats/CMakeFiles/cifformat.dir/build.make 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-Dcifformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /<>/src/formats/cifformat.cpp make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color= Scanning dependencies of target gaussformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /<>/src/formats/gaussformat.cpp [ 56%] Linking CXX shared module ../../lib/chemdrawct.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 [ 56%] Linking CXX shared module ../../lib/pcmodelformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 56%] Linking CXX shared module ../../lib/chemtoolformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 56%] Built target chemdrawct make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend [ 56%] Built target pcmodelformat make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/builddir' Scanning dependencies of target dlpolyformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build [ 56%] Built target chemtoolformat make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend Scanning dependencies of target smilesformat make[4]: Leaving directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' [ 56%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /<>/src/formats/dlpolyformat.cpp [ 56%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /<>/src/formats/smilesformat.cpp Scanning dependencies of target exyzformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/<>/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /<>/src/formats/exyzformat.cpp [ 57%] Linking CXX shared module ../../lib/fhiaimsformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 57%] Linking CXX shared module ../../lib/pdbformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 57%] 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-I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /<>/src/formats/fastsearchformat.cpp make[4]: Leaving directory '/<>/builddir' [ 57%] Built target pdbformat make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake --color= Scanning dependencies of target fastaformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/<>/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /<>/src/formats/fastaformat.cpp [ 57%] Linking CXX shared module ../../lib/gamessukformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 57%] Built target gamessukformat make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake --color= Scanning dependencies of target gromos96format make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[4]: Entering directory '/<>/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /<>/src/formats/gromos96format.cpp [ 57%] Linking CXX shared module ../../lib/fastaformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 [ 57%] Linking CXX shared module ../../lib/exyzformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 57%] Built target fastaformat make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend [ 57%] Built target exyzformat make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake --color= Scanning dependencies of target featformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build Scanning dependencies of target fingerprintformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make[4]: Entering directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/featformat.dir/featformat.cpp.o -c /<>/src/formats/featformat.cpp [ 57%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /<>/src/formats/fingerprintformat.cpp [ 57%] Linking CXX shared module ../../lib/dlpolyformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 58%] Linking CXX shared module ../../lib/fastsearchformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 58%] Built target dlpolyformat make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake --color= Scanning dependencies of target molreport make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build make[4]: Entering directory '/<>/builddir' [ 58%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/molreport.dir/molreport.cpp.o -c /<>/src/formats/molreport.cpp make[4]: Leaving directory '/<>/builddir' [ 58%] Built target fastsearchformat make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color= Scanning dependencies of target fhformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build make[4]: Entering directory '/<>/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /<>/src/formats/fhformat.cpp [ 60%] Linking CXX shared module ../../lib/gromos96format.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 60%] Built target gromos96format make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake --color= Scanning dependencies of target chemdoodlejsonformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build make[4]: Entering directory '/<>/builddir' [ 60%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /<>/src/formats/json/chemdoodlejsonformat.cpp [ 60%] Linking CXX shared module ../../lib/featformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 60%] Built target featformat make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake --color= Scanning dependencies of target cacheformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build make[4]: Entering directory '/<>/builddir' [ 60%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /<>/src/formats/cacheformat.cpp [ 61%] Linking CXX shared module ../../lib/fingerprintformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 61%] Built target fingerprintformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake --color= Scanning dependencies of target fpsformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make[4]: Entering directory '/<>/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /<>/src/formats/fpsformat.cpp /<>/src/formats/smilesformat.cpp: In member function ‘bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)’: /<>/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 file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/smilesformat.cpp:23: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 2 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/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:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/smilesformat.cpp:23: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 2 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 61%] Linking CXX shared module ../../lib/fhformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 61%] Linking CXX shared module ../../lib/molreport.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 61%] Built target fhformat make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake --color= Scanning dependencies of target freefracformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/<>/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /<>/src/formats/freefracformat.cpp make[4]: Leaving directory '/<>/builddir' [ 61%] Built target molreport make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake --color= Scanning dependencies of target crystal09format make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build make[4]: Entering directory '/<>/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /<>/src/formats/crystal09format.cpp [ 62%] Linking CXX shared module ../../lib/gaussformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 62%] Built target gaussformat make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake --color= Scanning dependencies of target groformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/<>/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/groformat.dir/groformat.cpp.o -c /<>/src/formats/groformat.cpp [ 62%] Linking CXX shared module ../../lib/cacheformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 62%] Built target cacheformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake --color= Scanning dependencies of target smileyformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[4]: Entering directory '/<>/builddir' [ 62%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /<>/src/formats/smileyformat.cpp [ 63%] Linking CXX shared module ../../lib/cifformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 63%] Built target cifformat make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake --color= Scanning dependencies of target vaspformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build make[4]: Entering directory '/<>/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o cd /<>/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ 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-fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 63%] Built target fpsformat make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake --color= Scanning dependencies of target ghemicalformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[4]: Entering directory '/<>/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o cd /<>/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__ -Dghemicalformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /<>/src/formats/ghemicalformat.cpp [ 64%] Linking CXX shared module ../../lib/freefracformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 64%] Built target freefracformat make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake --color= Scanning dependencies of target lmpdatformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/<>/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /<>/src/formats/lmpdatformat.cpp [ 64%] Linking CXX shared module ../../lib/crystal09format.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 64%] Built target crystal09format make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake --color= [ 65%] Linking CXX shared module ../../lib/smilesformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 Scanning dependencies of target cssrformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/<>/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 65%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /<>/src/formats/cssrformat.cpp make[4]: Leaving directory '/<>/builddir' [ 65%] Built target smilesformat make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color= Scanning dependencies of target msmsformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make[4]: Entering directory '/<>/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /<>/src/formats/msmsformat.cpp [ 65%] Linking CXX shared module ../../lib/groformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 65%] Built target groformat make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color= Scanning dependencies of target lpmdformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make[4]: Entering directory '/<>/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /<>/src/formats/lpmdformat.cpp [ 65%] Linking CXX shared module ../../lib/ghemicalformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 65%] Built target ghemicalformat make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color= Scanning dependencies of target msiformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /<>/src/formats/msiformat.cpp [ 66%] Linking CXX shared module ../../lib/chemdoodlejsonformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz /<>/src/formats/lmpdatformat.cpp: In member function ‘virtual bool OpenBabel::LMPDATFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/src/formats/lmpdatformat.cpp:534:38: warning: ‘%11s’ directive output may be truncated writing between 11 and 32767 bytes into a region of size between 32695 and 32736 [-Wformat-truncation=] 534 | "%-4d %4d %4d %4d %4d %4d # %11s\n", | ^~~~ ...... 541 | DihedralString); | ~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/lmpdatformat.cpp:15: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 45 and 32842 bytes into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/lmpdatformat.cpp:516:38: warning: ‘%11s’ directive output may be truncated writing between 11 and 32767 bytes into a region of size between 32695 and 32736 [-Wformat-truncation=] 516 | "%-4d %4d %4d %4d %4d %4d # %11s\n", | ^~~~ ...... 523 | DihedralString); | ~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/lmpdatformat.cpp:15: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 45 and 32842 bytes into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/lmpdatformat.cpp:474:33: warning: ‘%8s’ directive output may be truncated writing between 8 and 32767 bytes into a region of size between 32707 and 32741 [-Wformat-truncation=] 474 | "%-4d %4d %4d %4d %4d # %8s\n", | ^~~ ...... 480 | AngleString); | ~~~~~~~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/lmpdatformat.cpp:15: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 37 and 32830 bytes into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/lmpdatformat.cpp:458:33: warning: ‘%8s’ directive output may be truncated writing between 8 and 32767 bytes into a region of size between 32707 and 32741 [-Wformat-truncation=] 458 | "%-4d %4d %4d %4d %4d # %8s\n", | ^~~ ...... 464 | AngleString); | ~~~~~~~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/lmpdatformat.cpp:15: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 37 and 32830 bytes into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/lmpdatformat.cpp:421:29: warning: ‘%5s’ directive output may be truncated writing between 5 and 32767 bytes into a region of size between 32719 and 32746 [-Wformat-truncation=] 421 | "%-4d %4d %4d %4d # %5s\n", | ^~~ ...... 426 | BondString); | ~~~~~~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/lmpdatformat.cpp:15: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 29 and 32818 bytes into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/src/formats/lmpdatformat.cpp:407:29: warning: ‘%5s’ directive output may be truncated writing between 5 and 32767 bytes into a region of size between 32719 and 32746 [-Wformat-truncation=] 407 | "%-4d %4d %4d %4d # %5s\n", | ^~~ ...... 412 | BondString); | ~~~~~~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/lmpdatformat.cpp:15: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 29 and 32818 bytes into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 66%] Built target chemdoodlejsonformat make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color= Scanning dependencies of target pdbqtformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build make[4]: Entering directory '/<>/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /<>/src/formats/pdbqtformat.cpp [ 66%] Linking CXX shared module ../../lib/smileyformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 66%] Linking CXX shared module ../../lib/msmsformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 66%] Built target smileyformat make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake --color= Scanning dependencies of target mmcifformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[4]: Entering directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /<>/src/formats/mmcifformat.cpp [ 66%] Built target msmsformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake --color= Scanning dependencies of target mpqcformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/<>/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /<>/src/formats/mpqcformat.cpp [ 66%] Linking CXX shared module ../../lib/cssrformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 66%] Built target cssrformat make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake --color= Scanning dependencies of target siestaformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[4]: Entering directory '/<>/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /<>/src/formats/siestaformat.cpp [ 66%] Linking CXX shared module ../../lib/lmpdatformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 66%] Built target lmpdatformat make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color= Scanning dependencies of target mpdformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make[4]: Entering directory '/<>/builddir' [ 67%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /<>/src/formats/mpdformat.cpp [ 68%] Linking CXX shared module ../../lib/msiformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 68%] Built target msiformat make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color= Scanning dependencies of target pointcloudformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build make[4]: Entering directory '/<>/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /<>/src/formats/pointcloudformat.cpp [ 69%] Linking CXX shared module ../../lib/vaspformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 69%] Built target vaspformat make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake --color= Scanning dependencies of target shelxformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[4]: Entering directory '/<>/builddir' [ 69%] Linking CXX shared module ../../lib/mpqcformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 [ 70%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /<>/src/formats/shelxformat.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 70%] Built target mpqcformat make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color= Scanning dependencies of target unichemformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /<>/src/formats/unichemformat.cpp [ 70%] Linking CXX shared module ../../lib/mpdformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 70%] Built target mpdformat make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake --color= Scanning dependencies of target opendxformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /<>/src/formats/opendxformat.cpp [ 70%] Linking CXX shared module ../../lib/lpmdformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 70%] Built target lpmdformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake --color= Scanning dependencies of target viewmolformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /<>/src/formats/viewmolformat.cpp [ 70%] Linking CXX shared module ../../lib/pointcloudformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz /<>/src/formats/pdbqtformat.cpp: In function ‘void OpenBabel::OutputAtom(OpenBabel::OBAtom*, std::ostream&, unsigned int)’: /<>/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:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pdbqtformat.cpp:24: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/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 file included from /usr/include/stdio.h:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/pdbqtformat.cpp:24: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 70%] Built target pointcloudformat make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color= Scanning dependencies of target wlnformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /<>/src/formats/wlnformat.cpp [ 70%] Linking CXX shared module ../../lib/unichemformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 70%] Linking CXX shared module ../../lib/siestaformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 70%] Built target siestaformat make[4]: Leaving directory '/<>/builddir' [ 70%] Built target unichemformat [ 70%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /<>/src/formats/wln-nextmove.cpp make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake --color= [ 70%] Linking CXX shared module ../../lib/shelxformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 Scanning dependencies of target xedformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /<>/src/formats/xedformat.cpp make[4]: Leaving directory '/<>/builddir' [ 70%] Built target shelxformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake --color= Scanning dependencies of target yasaraformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /<>/src/formats/yasaraformat.cpp [ 70%] Linking CXX shared module ../../lib/viewmolformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 70%] Built target viewmolformat make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake --color= Scanning dependencies of target dmolformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /<>/src/formats/dmolformat.cpp [ 70%] Linking CXX shared module ../../lib/mmcifformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 70%] Built target mmcifformat make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color= Scanning dependencies of target rsmiformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /<>/src/formats/rsmiformat.cpp [ 70%] Linking CXX shared module ../../lib/opendxformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake --color= Scanning dependencies of target alchemyformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /<>/src/formats/alchemyformat.cpp make[4]: Leaving directory '/<>/builddir' [ 70%] Built target opendxformat make -f src/formats/CMakeFiles/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xtcformat.dir/DependInfo.cmake --color= Scanning dependencies of target xtcformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/xtcformat.dir/xtcformat.cpp.o cd /<>/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__ -Dxtcformat_EXPORTS -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xtcformat.dir/xtcformat.cpp.o -c /<>/src/formats/xtcformat.cpp /<>/src/formats/yasaraformat.cpp: In member function ‘virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)’: /<>/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:867, from /usr/include/c++/9/cstdio:42, from /usr/include/c++/9/ext/string_conversions.h:43, from /usr/include/c++/9/bits/basic_string.h:6493, from /usr/include/c++/9/string:55, from /usr/include/c++/9/bits/locale_classes.h:40, from /usr/include/c++/9/bits/ios_base.h:41, from /usr/include/c++/9/ios:42, from /usr/include/c++/9/ostream:38, from /usr/include/c++/9/iostream:39, from /<>/include/openbabel/obconversion.h:24, from /<>/include/openbabel/obmolecformat.h:36, from /<>/src/formats/yasaraformat.cpp:34: /usr/include/riscv64-linux-gnu/bits/stdio2.h:67:35: note: ‘__builtin___snprintf_chk’ output between 5 and 12 bytes into a destination of size 4 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 70%] Linking CXX shared module ../../lib/xedformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 70%] Built target xedformat make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake --color= Scanning dependencies of target png2format make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build make[4]: Entering directory '/<>/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/png2format.dir/png2format.cpp.o -c /<>/src/formats/png2format.cpp [ 70%] Linking CXX shared module ../../lib/yasaraformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 70%] Built target yasaraformat [ 70%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /<>/src/depict/cairopainter.cpp [ 71%] Linking CXX shared module ../../lib/pdbqtformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 71%] Built target pdbqtformat make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake --color= Scanning dependencies of target cdxmlformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[4]: Entering directory '/<>/builddir' [ 71%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /<>/src/formats/xml/cdxmlformat.cpp [ 71%] Linking CXX shared module ../../lib/dmolformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 [ 71%] Linking CXX shared module ../../lib/alchemyformat.so /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 71%] Built target dmolformat make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake --color= [ 71%] Built target alchemyformat make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color= Scanning dependencies of target cmlformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build Scanning dependencies of target cmlreactformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[4]: Entering directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/builddir' [ 71%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /<>/src/formats/xml/cmlformat.cpp [ 71%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /<>/src/formats/xml/cmlreactformat.cpp Scanning dependencies of target chemdrawcdx make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[4]: Entering directory '/<>/builddir' [ 71%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /<>/src/formats/chemdrawcdx.cpp [ 71%] Linking CXX shared module ../../lib/xtcformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xtcformat.dir/link.txt --verbose=1 [ 72%] Linking CXX shared module ../../lib/wlnformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/xtcformat.so CMakeFiles/xtcformat.dir/xtcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 72%] Built target xtcformat make[4]: Leaving directory '/<>/builddir' [ 72%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp [ 72%] Built target wlnformat [ 73%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o 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-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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /<>/src/formats/xml/xml.cpp [ 75%] Linking CXX shared module ../../lib/png2format.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color= Scanning dependencies of target pubchemjsonformat make[4]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make 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'/<>/builddir' [ 75%] Built target png2format make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color= Scanning dependencies of target obrms make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build make[4]: Entering directory '/<>/builddir' [ 76%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 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-DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /<>/tools/obspectrophore.cpp make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake --color= Scanning dependencies of target obgrep make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obgrep.dir/build.make 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-fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 76%] Built target cdxmlformat make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake --color= Scanning dependencies of target obthermo make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build make[4]: Entering directory '/<>/builddir' [ 76%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /<>/tools/obthermo.cpp [ 76%] Linking CXX executable ../bin/obgrep cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 76%] Built target obgrep make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake --color= Scanning dependencies of target obtautomer make[4]: Leaving directory '/<>/builddir' make -f 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/usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 77%] Linking CXX executable ../bin/obrms cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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 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-I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obabel.dir/obabel.cpp.o -c /<>/tools/obabel.cpp make[4]: Leaving directory '/<>/builddir' [ 77%] Linking CXX shared module ../../lib/chemdrawcdx.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 [ 77%] Built target obrms make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color= /usr/bin/c++ 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-D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /<>/tools/obminimize.cpp /<>/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /<>/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /<>/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- " | ^~~~~~~~ /<>/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ make[4]: Leaving directory '/<>/builddir' [ 77%] Built target chemdrawcdx make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake --color= Scanning dependencies of target obdistgen make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build make[4]: Entering directory '/<>/builddir' [ 77%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /<>/tools/obdistgen.cpp [ 77%] Linking CXX executable ../bin/obspectrophore cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions 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-DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /<>/tools/obrotate.cpp [ 77%] Linking CXX shared module ../../lib/cmlreactformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro 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-DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /<>/tools/obenergy.cpp [ 77%] Linking CXX executable ../bin/obtautomer cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings 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-DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obfit.dir/obfit.cpp.o -c /<>/tools/obfit.cpp [ 78%] Linking CXX executable ../bin/obabel cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 78%] Linking CXX executable ../bin/obminimize cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 78%] Built target obabel make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/builddir' Scanning dependencies of target obprobe make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build make[4]: Entering directory '/<>/builddir' [ 78%] Built target obminimize make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake --color= [ 78%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /<>/tools/obprobe.cpp Scanning dependencies of target obmm make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Entering directory '/<>/builddir' [ 78%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obmm.dir/obmm.cpp.o -c /<>/tools/obmm.cpp [ 78%] Linking CXX executable ../bin/obenergy cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 78%] Built target obenergy make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake --color= Scanning dependencies of target obgen make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[4]: Entering directory '/<>/builddir' [ 78%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgen.dir/obgen.cpp.o -c /<>/tools/obgen.cpp [ 79%] Linking CXX executable ../bin/obrotate cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 79%] Built target obrotate make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake --color= Scanning dependencies of target obprop make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make[4]: Entering directory '/<>/builddir' [ 79%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obprop.dir/obprop.cpp.o -c /<>/tools/obprop.cpp [ 79%] Linking CXX executable ../bin/obdistgen cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 79%] Built target obdistgen make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake --color= Scanning dependencies of target obfitall make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build make[4]: Entering directory '/<>/builddir' [ 79%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /<>/tools/obfitall.cpp [ 79%] Linking CXX executable ../bin/obfit cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 79%] Built target obfit make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake --color= Scanning dependencies of target obrotamer make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[4]: Entering directory '/<>/builddir' [ 79%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /<>/tools/obrotamer.cpp [ 80%] Linking CXX executable ../bin/obmm cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 80%] Linking CXX executable ../bin/obprobe cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 80%] Built target obmm make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend [ 80%] Linking CXX shared module ../../lib/cmlformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake --color= /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz Scanning dependencies of target obconformer make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/<>/builddir' make[4]: Leaving directory '/<>/builddir' [ 80%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /<>/tools/obconformer.cpp [ 80%] Built target obprobe make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake --color= Scanning dependencies of target obsym make[4]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/<>/builddir' [ 80%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obsym.dir/obsym.cpp.o -c /<>/tools/obsym.cpp make[4]: Leaving directory '/<>/builddir' [ 80%] Built target cmlformat make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend [ 81%] Linking CXX executable ../bin/obgen cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/GUI /<>/builddir /<>/builddir/src/GUI /<>/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake --color= /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obgen.dir/obgen.cpp.o -o ../bin/obgen ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 81%] Linking CXX executable ../bin/obprop cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 81%] Built target obgen make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/builddir' Scanning dependencies of target roundtrip make[4]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build make[4]: Entering directory '/<>/builddir' [ 81%] Built target obprop make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake --color= [ 81%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /<>/test/roundtrip.cpp Scanning dependencies of target obgui make[4]: Leaving directory '/<>/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build Scanning dependencies of target test_inchiwrite make[4]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[4]: Entering directory '/<>/builddir' make[4]: Entering directory '/<>/builddir' [ 81%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /<>/test/inchiwrite.cpp [ 81%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/src/GUI/. -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /<>/src/GUI/OBGUI.cpp [ 81%] Linking CXX executable ../bin/obfitall cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 81%] Built target obfitall [ 81%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/src/GUI/. -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /<>/src/GUI/stdwx.cpp [ 82%] Linking CXX shared module ../../lib/pubchemjsonformat.so cd /<>/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../../lib/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 82%] Linking CXX executable ../bin/obsym cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 82%] Built target pubchemjsonformat make[4]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake --color= [ 82%] Built target obsym make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/scripts /<>/builddir /<>/builddir/scripts /<>/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake --color= Scanning dependencies of target bindings_perl make[4]: Leaving directory '/<>/builddir' make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build make[4]: Entering directory '/<>/builddir' [ 82%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/python3.8 -I/usr/lib/riscv64-linux-gnu/perl/5.30/CORE -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /<>/scripts/perl/openbabel-perl.cpp Scanning dependencies of target test_runner make[4]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make[4]: Entering directory '/<>/builddir' [ 83%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /<>/builddir/test/test_runner.cpp [ 83%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /<>/src/formats/getinchi.cpp [ 83%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /<>/test/aligntest.cpp [ 84%] Linking CXX executable ../bin/roundtrip cd /<>/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 84%] Built target roundtrip [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /<>/test/aliastest.cpp [ 84%] Linking CXX executable ../bin/obrotamer cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [ 84%] Built target obrotamer make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend make[4]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/scripts /<>/builddir /<>/builddir/scripts /<>/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color= Scanning dependencies of target bindings_python make[4]: Leaving directory '/<>/builddir' make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build [ 84%] Linking CXX executable ../bin/test_inchiwrite cd /<>/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Entering directory '/<>/builddir' [ 85%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/usr/include/python3.8 -I/usr/lib/riscv64-linux-gnu/perl/5.30/CORE -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /<>/scripts/python/openbabel/openbabel-python.cpp make[4]: Leaving directory '/<>/builddir' [ 86%] Linking CXX executable ../bin/obconformer cd /<>/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 [ 86%] Built target test_inchiwrite /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 87%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o cd /<>/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/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/src/GUI/. -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgui.dir/optswx.cpp.o -c /<>/src/GUI/optswx.cpp make[4]: Leaving directory '/<>/builddir' [ 87%] Built target obconformer [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /<>/test/automorphismtest.cpp [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /<>/test/buildertest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /<>/test/canonconsistenttest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /<>/test/canonfragmenttest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /<>/test/canonstabletest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /<>/test/carspacegrouptest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /<>/test/cifspacegrouptest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /<>/test/cistranstest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /<>/test/conversiontest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /<>/test/graphsymtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /<>/test/gziptest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /<>/test/addhtest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /<>/test/implicitHtest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /<>/test/lssrtest.cpp [ 90%] Linking CXX executable ../../bin/obgui cd /<>/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/libopenbabel.so.7.0.0 -L/usr/lib/riscv64-linux-gnu -pthread -lwx_baseu-3.0 -lwx_gtk3u_core-3.0 -lwx_gtk3u_adv-3.0 -lmaeparser -lcoordgen -lm -ldl -lz [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /<>/test/isomorphismtest.cpp make[4]: Leaving directory '/<>/builddir' [ 90%] Built target obgui [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /<>/test/multicmltest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /<>/test/periodictest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /<>/test/regressionstest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /<>/test/rotortest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /<>/test/shuffletest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /<>/test/smilestest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /<>/test/spectrophoretest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /<>/test/squareplanartest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /<>/test/stereotest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /<>/test/stereoperceptiontest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /<>/test/tautomertest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /<>/test/tetrahedraltest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /<>/test/tetranonplanartest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /<>/test/tetraplanartest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /<>/test/uniqueidtest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /<>/test/maereadertest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /<>/test/aromatest.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/atom.cpp.o -c /<>/test/atom.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/bond.cpp.o -c /<>/test/bond.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /<>/test/cansmi.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /<>/test/charge_mmff94.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /<>/test/charge_gasteiger.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /<>/test/conversion.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /<>/test/datatest.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /<>/test/ffgaff.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /<>/test/ffghemical.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /<>/test/ffmmff94.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /<>/test/ffuff.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /<>/test/formalcharge.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/format.cpp.o -c /<>/test/format.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/formula.cpp.o -c /<>/test/formula.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /<>/test/internalcoord.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /<>/test/invalidsmarts.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /<>/test/invalidsmiles.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /<>/test/iterators.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /<>/test/logp_psa.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/math.cpp.o -c /<>/test/math.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/mol.cpp.o -c /<>/test/mol.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /<>/test/pdbreadfile.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /<>/test/phmodel.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/residue.cpp.o -c /<>/test/residue.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /<>/test/ringtest.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /<>/test/smartstest.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /<>/test/smartsparse.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /<>/test/smilesmatch.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /<>/test/unitcell.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /<>/test/cmlreadfile.cpp [100%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o cd /<>/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/<>/builddir/lib//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/<>/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/<>/builddir/include -I/<>/data -I/<>/include -I/usr/include/eigen3 -I/<>/test -isystem /usr/lib/riscv64-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /<>/test/obtest.cpp In file included from /usr/include/string.h:495, from /usr/include/python3.8/Python.h:30, from /<>/scripts/python/openbabel/openbabel-python.cpp:177: In function ‘char* strncpy(char*, const char*, size_t)’, inlined from ‘void SWIG_Python_addvarlink(PyObject*, char*, PyObject* (*)(), int (*)(PyObject*))’ at /<>/scripts/python/openbabel/openbabel-python.cpp:48604:16: /usr/include/riscv64-linux-gnu/bits/string_fortified.h:106:34: warning: ‘char* __builtin_strncpy(char*, const char*, long unsigned int)’ specified bound depends on the length of the source argument [-Wstringop-overflow=] 106 | return __builtin___strncpy_chk (__dest, __src, __len, __bos (__dest)); | ~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /<>/scripts/python/openbabel/openbabel-python.cpp: In function ‘void SWIG_Python_addvarlink(PyObject*, char*, PyObject* (*)(), int (*)(PyObject*))’: /<>/scripts/python/openbabel/openbabel-python.cpp:48601:27: note: length computed here 48601 | size_t size = strlen(name)+1; | ~~~~~~^~~~~~ [100%] Linking CXX executable ../bin/test_runner cd /<>/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -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,-Bsymbolic-functions -Wl,-z,relro -rdynamic 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 CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o 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/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [100%] Built target test_runner [100%] Linking CXX shared module ../lib/_openbabel.so cd /<>/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../lib/_openbabel.so CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -lpython3.8 ../lib/libopenbabel.so.7.0.0 -lmaeparser -lcoordgen -lm -ldl -lz [100%] Linking CXX shared module ../lib/OpenBabel.so cd /<>/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_perl.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-Bsymbolic-functions -Wl,-z,relro -shared -o ../lib/OpenBabel.so CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o /usr/lib/riscv64-linux-gnu/libperl.so.5.30 ../lib/libopenbabel.so.7.0.0 -ldl -lm -lpthread -lc -lcrypt -lmaeparser -lcoordgen -lm -ldl -lz make[4]: Leaving directory '/<>/builddir' [100%] Built target bindings_python make[4]: Leaving directory '/<>/builddir' [100%] Built target bindings_perl make[3]: Leaving directory '/<>/builddir' /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles 0 make[2]: Leaving directory '/<>/builddir' make -C /<>/builddir docs make[2]: Entering directory '/<>/builddir' /usr/bin/cmake -S/<> -B/<>/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 docs make[3]: Entering directory '/<>/builddir' /usr/bin/cmake -S/<> -B/<>/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles 0 make -f CMakeFiles/Makefile2 doc/CMakeFiles/docs.dir/all make[4]: Entering directory '/<>/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/depend make[5]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/doc /<>/builddir /<>/builddir/doc /<>/builddir/doc/CMakeFiles/docs.dir/DependInfo.cmake --color= Scanning dependencies of target docs make[5]: Leaving directory '/<>/builddir' make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/build make[5]: Entering directory '/<>/builddir' cd /<> && /usr/bin/doxygen /<>/Doxyfile warning: Tag 'SYMBOL_CACHE_SIZE' at line 336 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_SCHEMA' at line 1422 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'XML_DTD' at line 1428 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'PERL_PATH' at line 1599 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'MSCGEN_PATH' at line 1620 of file '/<>/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: doxygen no longer ships with the FreeSans font. You may want to clear or change DOT_FONTNAME. Otherwise you run the risk that the wrong font is being used for dot generated graphs. /<>/include/openbabel/rotor.h:597: warning: unbalanced grouping commands /<>/include/openbabel/stereo/tetraplanar.h:59: warning: multiple use of section label 'Combinations' while adding section, (first occurrence: /<>/include/openbabel/stereo/tetranonplanar.h, line 62) /<>/src/confsearch.cpp:353: warning: documented symbol 'int DiverseConfGen' was not declared or defined. /<>/src/data_utilities.cpp:52: warning: The following parameters of OpenBabel::extract_thermochemistry(OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE) are not documented: parameter 'Nrotbonds' parameter 'dbdt' parameter 'CPT' parameter 'ZPVE' /<>/include/openbabel/data.h:179: warning: argument 'Unnamed' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::ParseLine(const char *line) /<>/include/openbabel/data.h:182: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char *line) is not documented: parameter 'line' /<>/include/openbabel/data.h:183: warning: argument 'dhof1' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) /<>/include/openbabel/data.h:195: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) is not documented: parameter 'dhofT' /<>/include/openbabel/rotamer.h:128: warning: documented empty return type of OpenBabel::OBRotamerList::ExpandConformerList /<>/include/openbabel/text.h:84: warning: argument 'pos' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /<>/include/openbabel/text.h:84: warning: argument 'ToInsertOnly' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /<>/include/openbabel/generic.h:525: warning: argument 'cart' of command @param is not found in the argument list of OBUnitCell::MinimumImageFractional(vector3 frac) /<>/include/openbabel/generic.h:528: warning: The following parameter of OpenBabel::OBUnitCell::MinimumImageFractional(vector3 frac) is not documented: parameter 'frac' This is pdfTeX, Version 3.14159265-2.6-1.40.21 (TeX Live 2020/Debian) (preloaded format=latex) restricted \write18 enabled. entering extended mode (./_formulas.tex LaTeX2e <2020-02-02> patch level 5 L3 programming layer <2020-05-15> (/usr/share/texlive/texmf-dist/tex/latex/base/article.cls Document Class: article 2019/12/20 v1.4l Standard LaTeX document class (/usr/share/texlive/texmf-dist/tex/latex/base/size10.clo)) (/usr/share/texlive/texmf-dist/tex/latex/base/ifthen.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics/epsfig.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/graphicx.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/keyval.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics/graphics.sty (/usr/share/texlive/texmf-dist/tex/latex/graphics/trig.sty) (/usr/share/texlive/texmf-dist/tex/latex/graphics-cfg/graphics.cfg) (/usr/share/texlive/texmf-dist/tex/latex/graphics-def/dvips.def)))) (/usr/share/texlive/texmf-dist/tex/latex/base/inputenc.sty) (/usr/share/texlive/texmf-dist/tex/latex/newunicodechar/newunicodechar.sty) Package newunicodechar Warning: Redefining Unicode character on input line 7. Package newunicodechar Warning: Redefining Unicode character on input line 8. (/usr/share/texlive/texmf-dist/tex/latex/l3backend/l3backend-dvips.def) No file _formulas.aux. [1] [2] [3] [4] [5] [6] [7] [8] (./_formulas.aux) ) Output written on _formulas.dvi (8 pages, 1644 bytes). Transcript written on _formulas.log. Error: /undefined in getenv Operand stack: (outfile) Execution stack: %interp_exit .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- --nostringval-- --nostringval-- false 1 %stopped_push 1990 1 4 %oparray_pop 1989 1 4 %oparray_pop 1977 1 4 %oparray_pop 1833 1 4 %oparray_pop --nostringval-- %errorexec_pop .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- Dictionary stack: --dict:739/1123(ro)(G)-- --dict:0/20(G)-- --dict:76/200(L)-- --dict:5/30(L)-- --dict:11/30(L)-- Current allocation mode is local Current file position is 8386 GPL Ghostscript 9.52: Unrecoverable error, exit code 1 Error: /undefined in getenv Operand stack: (outfile) Execution stack: %interp_exit .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- --nostringval-- --nostringval-- false 1 %stopped_push 1990 1 4 %oparray_pop 1989 1 4 %oparray_pop 1977 1 4 %oparray_pop 1833 1 4 %oparray_pop --nostringval-- %errorexec_pop .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- Dictionary stack: --dict:739/1123(ro)(G)-- --dict:0/20(G)-- --dict:76/200(L)-- --dict:5/30(L)-- --dict:11/30(L)-- Current allocation mode is local Current file position is 8386 GPL Ghostscript 9.52: Unrecoverable error, exit code 1 Error: /undefined in getenv Operand stack: (outfile) Execution stack: %interp_exit .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- --nostringval-- --nostringval-- false 1 %stopped_push 1990 1 4 %oparray_pop 1989 1 4 %oparray_pop 1977 1 4 %oparray_pop 1833 1 4 %oparray_pop --nostringval-- %errorexec_pop .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- Dictionary stack: --dict:739/1123(ro)(G)-- --dict:0/20(G)-- --dict:76/200(L)-- --dict:5/30(L)-- --dict:11/30(L)-- Current allocation mode is local Current file position is 8386 GPL Ghostscript 9.52: Unrecoverable error, exit code 1 Error: /undefined in getenv Operand stack: (outfile) Execution stack: %interp_exit .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- --nostringval-- --nostringval-- false 1 %stopped_push 1990 1 4 %oparray_pop 1989 1 4 %oparray_pop 1977 1 4 %oparray_pop 1833 1 4 %oparray_pop --nostringval-- %errorexec_pop .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- Dictionary stack: --dict:739/1123(ro)(G)-- --dict:0/20(G)-- --dict:76/200(L)-- --dict:5/30(L)-- --dict:11/30(L)-- Current allocation mode is local Current file position is 8386 GPL Ghostscript 9.52: Unrecoverable error, exit code 1 Error: /undefined in getenv Operand stack: (outfile) Execution stack: %interp_exit .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- --nostringval-- --nostringval-- false 1 %stopped_push 1990 1 4 %oparray_pop 1989 1 4 %oparray_pop 1977 1 4 %oparray_pop 1833 1 4 %oparray_pop --nostringval-- %errorexec_pop .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- Dictionary stack: --dict:739/1123(ro)(G)-- --dict:0/20(G)-- --dict:76/200(L)-- --dict:5/30(L)-- --dict:11/30(L)-- Current allocation mode is local Current file position is 8386 GPL Ghostscript 9.52: Unrecoverable error, exit code 1 Error: /undefined in getenv Operand stack: (outfile) Execution stack: %interp_exit .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- --nostringval-- --nostringval-- false 1 %stopped_push 1990 1 4 %oparray_pop 1989 1 4 %oparray_pop 1977 1 4 %oparray_pop 1833 1 4 %oparray_pop --nostringval-- %errorexec_pop .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- Dictionary stack: --dict:739/1123(ro)(G)-- --dict:0/20(G)-- --dict:76/200(L)-- --dict:5/30(L)-- --dict:11/30(L)-- Current allocation mode is local Current file position is 8386 GPL Ghostscript 9.52: Unrecoverable error, exit code 1 Error: /undefined in getenv Operand stack: (outfile) Execution stack: %interp_exit .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- --nostringval-- --nostringval-- false 1 %stopped_push 1990 1 4 %oparray_pop 1989 1 4 %oparray_pop 1977 1 4 %oparray_pop 1833 1 4 %oparray_pop --nostringval-- %errorexec_pop .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- Dictionary stack: --dict:739/1123(ro)(G)-- --dict:0/20(G)-- --dict:76/200(L)-- --dict:5/30(L)-- --dict:11/30(L)-- Current allocation mode is local Current file position is 8386 GPL Ghostscript 9.52: Unrecoverable error, exit code 1 Error: /undefined in getenv Operand stack: (outfile) Execution stack: %interp_exit .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- --nostringval-- --nostringval-- false 1 %stopped_push 1990 1 4 %oparray_pop 1989 1 4 %oparray_pop 1977 1 4 %oparray_pop 1833 1 4 %oparray_pop --nostringval-- %errorexec_pop .runexec2 --nostringval-- --nostringval-- --nostringval-- 2 %stopped_push --nostringval-- Dictionary stack: --dict:739/1123(ro)(G)-- --dict:0/20(G)-- --dict:76/200(L)-- --dict:5/30(L)-- --dict:11/30(L)-- Current allocation mode is local Current file position is 8386 GPL Ghostscript 9.52: Unrecoverable error, exit code 1 make[5]: Leaving directory '/<>/builddir' Built target docs make[4]: Leaving directory '/<>/builddir' /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles 0 make[3]: Leaving directory '/<>/builddir' make[2]: Leaving directory '/<>/builddir' make[1]: Leaving directory '/<>' debian/rules override_dh_auto_test make[1]: Entering directory '/<>' BABEL_LIBDIR=/<>/builddir/lib \ LD_LIBRARY_PATH=/<>/builddir/lib \ dh_auto_test cd builddir && make -j8 test ARGS\+=-j8 make[2]: Entering directory '/<>/builddir' Running tests... /usr/bin/ctest --force-new-ctest-process -j8 Test project /<>/builddir Start 1: test_align_1 Start 2: test_align_2 Start 3: test_align_3 Start 4: test_align_4 Start 5: test_align_5 Start 6: test_alias_1 Start 7: test_automorphism_1 Start 8: test_automorphism_2 1/229 Test #1: test_align_1 ..................... Passed 0.41 sec Start 9: test_automorphism_3 2/229 Test #2: test_align_2 ..................... Passed 0.47 sec Start 10: test_automorphism_4 3/229 Test #3: test_align_3 ..................... Passed 0.50 sec Start 11: test_automorphism_5 4/229 Test #7: test_automorphism_1 .............. Passed 1.02 sec Start 12: test_automorphism_6 5/229 Test #8: test_automorphism_2 .............. Passed 1.06 sec Start 13: test_automorphism_7 6/229 Test #9: test_automorphism_3 .............. Passed 1.00 sec Start 14: test_automorphism_8 7/229 Test #10: test_automorphism_4 .............. Passed 1.00 sec Start 15: test_automorphism_9 8/229 Test #11: test_automorphism_5 .............. Passed 0.92 sec Start 16: test_automorphism_10 9/229 Test #6: test_alias_1 ..................... Passed 1.31 sec Start 17: test_builder_1 10/229 Test #13: test_automorphism_7 .............. Passed 0.65 sec Start 18: test_builder_2 11/229 Test #12: test_automorphism_6 .............. Passed 0.80 sec Start 19: test_builder_3 12/229 Test #14: test_automorphism_8 .............. Passed 0.75 sec Start 20: test_builder_4 13/229 Test #15: test_automorphism_9 .............. Passed 0.75 sec Start 21: test_builder_5 14/229 Test #16: test_automorphism_10 ............. Passed 0.92 sec Start 22: test_builder_6 15/229 Test #4: test_align_4 ..................... Passed 2.59 sec Start 23: test_canonconsistent_1 16/229 Test #5: test_align_5 ..................... Passed 2.96 sec Start 24: test_canonconsistent_2 17/229 Test #20: test_builder_4 ................... Passed 1.64 sec Start 25: test_canonconsistent_3 18/229 Test #22: test_builder_6 ................... Passed 1.42 sec Start 26: test_canonfragment_1 19/229 Test #24: test_canonconsistent_2 ........... Passed 0.90 sec Start 27: test_canonstable_1 20/229 Test #21: test_builder_5 ................... Passed 1.83 sec Start 28: test_carspacegroup_1 21/229 Test #19: test_builder_3 ................... Passed 2.08 sec Start 29: test_carspacegroup_2 22/229 Test #26: test_canonfragment_1 ............. Passed 0.41 sec Start 30: test_carspacegroup_3 23/229 Test #28: test_carspacegroup_1 ............. Passed 0.43 sec Start 31: test_carspacegroup_4 24/229 Test #25: test_canonconsistent_3 ........... Passed 0.92 sec Start 32: test_cifspacegroup_1 25/229 Test #30: test_carspacegroup_3 ............. Passed 5.59 sec Start 33: test_cifspacegroup_2 26/229 Test #31: test_carspacegroup_4 ............. Passed 5.74 sec Start 34: test_cifspacegroup_3 27/229 Test #34: test_cifspacegroup_3 ............. Passed 0.06 sec Start 35: test_cifspacegroup_4 28/229 Test #29: test_carspacegroup_2 ............. Passed 7.19 sec Start 36: test_cifspacegroup_5 29/229 Test #32: test_cifspacegroup_1 ............. Passed 6.93 sec Start 37: test_cifspacegroup_6 30/229 Test #23: test_canonconsistent_1 ........... Passed 12.29 sec Start 38: test_cifspacegroup_7 31/229 Test #35: test_cifspacegroup_4 ............. Passed 6.32 sec Start 39: test_cifspacegroup_8 32/229 Test #36: test_cifspacegroup_5 ............. Passed 6.10 sec Start 40: test_cifspacegroup_9 33/229 Test #33: test_cifspacegroup_2 ............. Passed 7.79 sec Start 41: test_cifspacegroup_10 34/229 Test #37: test_cifspacegroup_6 ............. Passed 6.74 sec Start 42: test_cifspacegroup_11 35/229 Test #38: test_cifspacegroup_7 ............. Passed 6.29 sec Start 43: test_cifspacegroup_12 36/229 Test #41: test_cifspacegroup_10 ............ Passed 5.43 sec Start 44: test_cifspacegroup_13 37/229 Test #39: test_cifspacegroup_8 ............. Passed 6.67 sec Start 45: test_cistrans_1 38/229 Test #40: test_cifspacegroup_9 ............. Passed 6.03 sec Start 46: test_cistrans_2 39/229 Test #45: test_cistrans_1 .................. Passed 0.16 sec Start 47: test_cistrans_3 40/229 Test #46: test_cistrans_2 .................. Passed 0.17 sec Start 48: test_cistrans_4 41/229 Test #47: test_cistrans_3 .................. Passed 0.17 sec Start 49: test_cistrans_5 42/229 Test #49: test_cistrans_5 .................. Passed 0.07 sec Start 50: test_cistrans_6 43/229 Test #48: test_cistrans_4 .................. Passed 0.16 sec Start 51: test_cistrans_7 44/229 Test #50: test_cistrans_6 .................. Passed 0.40 sec Start 52: test_cistrans_8 45/229 Test #51: test_cistrans_7 .................. Passed 0.40 sec Start 53: test_cistrans_9 46/229 Test #44: test_cifspacegroup_13 ............ Passed 1.10 sec Start 54: test_conversion_1 47/229 Test #54: test_conversion_1 ................ Passed 0.38 sec Start 55: test_graphsym_1 48/229 Test #53: test_cistrans_9 .................. Passed 0.48 sec Start 56: test_graphsym_2 49/229 Test #42: test_cifspacegroup_11 ............ Passed 6.37 sec Start 57: test_graphsym_3 50/229 Test #52: test_cistrans_8 .................. Passed 0.61 sec Start 58: test_graphsym_4 51/229 Test #57: test_graphsym_3 .................. Passed 0.52 sec Start 59: test_graphsym_5 52/229 Test #55: test_graphsym_1 .................. Passed 0.69 sec Start 60: test_gzip_1 53/229 Test #58: test_graphsym_4 .................. Passed 0.62 sec Start 61: test_addh_1 54/229 Test #56: test_graphsym_2 .................. Passed 0.76 sec Start 62: test_implicitH_1 55/229 Test #59: test_graphsym_5 .................. Passed 0.53 sec Start 63: test_lssr_1 56/229 Test #62: test_implicitH_1 ................. Passed 0.45 sec Start 64: test_lssr_2 57/229 Test #43: test_cifspacegroup_12 ............ Passed 6.31 sec Start 65: test_lssr_3 58/229 Test #60: test_gzip_1 ...................... Passed 2.42 sec Start 66: test_lssr_4 59/229 Test #63: test_lssr_1 ...................... Passed 2.00 sec Start 67: test_lssr_5 60/229 Test #67: test_lssr_5 ...................... Passed 0.55 sec Start 68: test_isomorphism_1 61/229 Test #68: test_isomorphism_1 ............... Passed 0.42 sec Start 69: test_isomorphism_2 62/229 Test #69: test_isomorphism_2 ............... Passed 0.43 sec Start 70: test_isomorphism_3 63/229 Test #70: test_isomorphism_3 ............... Passed 0.67 sec Start 71: test_isomorphism_4 64/229 Test #71: test_isomorphism_4 ............... Passed 0.98 sec Start 72: test_isomorphism_5 65/229 Test #72: test_isomorphism_5 ............... Passed 1.00 sec Start 73: test_isomorphism_6 66/229 Test #73: test_isomorphism_6 ............... Passed 0.55 sec Start 74: test_isomorphism_7 67/229 Test #74: test_isomorphism_7 ............... Passed 0.41 sec Start 75: test_isomorphism_8 68/229 Test #75: test_isomorphism_8 ............... Passed 0.72 sec Start 76: test_isomorphism_9 69/229 Test #76: test_isomorphism_9 ............... Passed 0.56 sec Start 77: test_multicml_1 70/229 Test #77: test_multicml_1 .................. Passed 0.82 sec Start 78: test_periodic_1 71/229 Test #78: test_periodic_1 .................. Passed 0.17 sec Start 79: test_periodic_2 72/229 Test #79: test_periodic_2 .................. Passed 0.09 sec Start 80: test_periodic_3 73/229 Test #80: test_periodic_3 .................. Passed 0.53 sec Start 81: test_periodic_4 74/229 Test #81: test_periodic_4 .................. Passed 0.09 sec Start 82: test_regressions_1 75/229 Test #65: test_lssr_3 ...................... Passed 12.22 sec Start 83: test_regressions_221 76/229 Test #66: test_lssr_4 ...................... Passed 14.14 sec Start 84: test_regressions_222 77/229 Test #84: test_regressions_222 ............. Passed 0.71 sec Start 85: test_regressions_223 78/229 Test #85: test_regressions_223 ............. Passed 0.90 sec Start 86: test_regressions_224 79/229 Test #86: test_regressions_224 ............. Passed 0.82 sec Start 87: test_regressions_225 80/229 Test #87: test_regressions_225 ............. Passed 0.84 sec Start 88: test_regressions_226 81/229 Test #88: test_regressions_226 ............. Passed 0.61 sec Start 89: test_regressions_227 82/229 Test #89: test_regressions_227 ............. Passed 0.60 sec Start 90: test_regressions_228 83/229 Test #90: test_regressions_228 ............. Passed 0.83 sec Start 91: test_regressions_240 84/229 Test #91: test_regressions_240 ............. Passed 0.88 sec Start 92: test_regressions_241 85/229 Test #92: test_regressions_241 ............. Passed 1.14 sec Start 93: test_regressions_242 86/229 Test #93: test_regressions_242 ............. Passed 0.58 sec Start 94: test_regressions_1794 87/229 Test #94: test_regressions_1794 ............ Passed 0.73 sec Start 95: test_regressions_2111 88/229 Test #95: test_regressions_2111 ............ Passed 0.61 sec Start 96: test_rotor_1 89/229 Test #96: test_rotor_1 ..................... Passed 0.07 sec Start 97: test_rotor_2 90/229 Test #97: test_rotor_2 ..................... Passed 0.47 sec Start 98: test_rotor_3 91/229 Test #98: test_rotor_3 ..................... Passed 0.47 sec Start 99: test_rotor_4 92/229 Test #99: test_rotor_4 ..................... Passed 0.94 sec Start 100: test_shuffle_1 93/229 Test #17: test_builder_1 ...................***Failed Error regular expression found in output. Regex=[FAIL] 53.45 sec Starting forcefield.sdf /<>/test/buildertest.cpp:53: !pff->DetectExplosion() (FAIL) Start 101: test_shuffle_2 94/229 Test #100: test_shuffle_1 ................... Passed 8.24 sec Start 102: test_shuffle_3 95/229 Test #101: test_shuffle_2 ................... Passed 10.16 sec Start 103: test_shuffle_4 96/229 Test #103: test_shuffle_4 ................... Passed 0.88 sec Start 104: test_shuffle_5 97/229 Test #102: test_shuffle_3 ................... Passed 4.83 sec Start 105: test_smiles_1 98/229 Test #64: test_lssr_2 ...................... Passed 41.33 sec Start 106: test_smiles_2 99/229 Test #105: test_smiles_1 .................... Passed 0.85 sec Start 107: test_smiles_3 100/229 Test #106: test_smiles_2 .................... Passed 0.80 sec Start 108: test_spectrophore_1 101/229 Test #107: test_smiles_3 .................... Passed 0.73 sec Start 109: test_spectrophore_2 102/229 Test #109: test_spectrophore_2 .............. Passed 0.51 sec Start 110: test_spectrophore_3 103/229 Test #110: test_spectrophore_3 .............. Passed 0.50 sec Start 111: test_spectrophore_4 104/229 Test #111: test_spectrophore_4 .............. Passed 0.93 sec Start 112: test_spectrophore_5 105/229 Test #112: test_spectrophore_5 .............. Passed 0.89 sec Start 113: test_squareplanar_1 106/229 Test #113: test_squareplanar_1 .............. Passed 0.07 sec Start 114: test_squareplanar_2 107/229 Test #114: test_squareplanar_2 .............. Passed 0.08 sec Start 115: test_squareplanar_3 108/229 Test #115: test_squareplanar_3 .............. Passed 0.07 sec Start 116: test_squareplanar_4 109/229 Test #116: test_squareplanar_4 .............. Passed 0.07 sec Start 117: test_squareplanar_5 110/229 Test #117: test_squareplanar_5 .............. Passed 0.07 sec Start 118: test_stereo_1 111/229 Test #118: test_stereo_1 .................... Passed 0.11 sec Start 119: test_stereo_2 112/229 Test #104: test_shuffle_5 ................... Passed 5.52 sec Start 120: test_stereo_3 113/229 Test #119: test_stereo_2 .................... Passed 0.10 sec Start 121: test_stereo_4 114/229 Test #120: test_stereo_3 .................... Passed 0.11 sec Start 122: test_stereo_5 115/229 Test #121: test_stereo_4 .................... Passed 0.11 sec Start 123: test_stereo_6 116/229 Test #122: test_stereo_5 .................... Passed 0.12 sec Start 124: test_stereoperception_1 117/229 Test #124: test_stereoperception_1 .......... Passed 0.46 sec Start 125: test_stereoperception_2 118/229 Test #125: test_stereoperception_2 .......... Passed 0.53 sec Start 126: test_stereoperception_3 119/229 Test #126: test_stereoperception_3 .......... Passed 0.47 sec Start 127: test_stereoperception_4 120/229 Test #127: test_stereoperception_4 .......... Passed 0.57 sec Start 128: test_tautomer_1 121/229 Test #128: test_tautomer_1 .................. Passed 0.40 sec Start 129: test_tautomer_2 122/229 Test #129: test_tautomer_2 .................. Passed 0.77 sec Start 130: test_tautomer_3 123/229 Test #123: test_stereo_6 .................... Passed 4.04 sec Start 131: test_tautomer_4 124/229 Test #131: test_tautomer_4 .................. Passed 0.46 sec Start 132: test_tautomer_5 125/229 Test #130: test_tautomer_3 .................. Passed 1.77 sec Start 133: test_tautomer_6 126/229 Test #132: test_tautomer_5 .................. Passed 0.65 sec Start 134: test_tautomer_7 127/229 Test #133: test_tautomer_6 .................. Passed 0.54 sec Start 135: test_tautomer_8 128/229 Test #134: test_tautomer_7 .................. Passed 0.54 sec Start 136: test_tautomer_9 129/229 Test #135: test_tautomer_8 .................. Passed 0.41 sec Start 137: test_tautomer_10 130/229 Test #136: test_tautomer_9 .................. Passed 0.51 sec Start 138: test_tautomer_11 131/229 Test #137: test_tautomer_10 ................. Passed 0.42 sec Start 139: test_tautomer_12 132/229 Test #138: test_tautomer_11 ................. Passed 0.41 sec Start 140: test_tautomer_13 133/229 Test #139: test_tautomer_12 ................. Passed 0.51 sec Start 141: test_tautomer_14 134/229 Test #140: test_tautomer_13 ................. Passed 0.51 sec Start 142: test_tautomer_15 135/229 Test #141: test_tautomer_14 ................. Passed 0.44 sec Start 143: test_tautomer_16 136/229 Test #108: test_spectrophore_1 .............. Passed 11.33 sec Start 144: test_tautomer_17 137/229 Test #142: test_tautomer_15 ................. Passed 0.48 sec Start 145: test_tautomer_18 138/229 Test #143: test_tautomer_16 ................. Passed 0.52 sec Start 146: test_tautomer_19 139/229 Test #144: test_tautomer_17 ................. Passed 0.62 sec Start 147: test_tautomer_20 140/229 Test #145: test_tautomer_18 ................. Passed 0.58 sec Start 148: test_tautomer_21 141/229 Test #146: test_tautomer_19 ................. Passed 0.48 sec Start 149: test_tautomer_22 142/229 Test #147: test_tautomer_20 ................. Passed 0.42 sec Start 150: test_tautomer_23 143/229 Test #148: test_tautomer_21 ................. Passed 0.50 sec Start 151: test_tautomer_24 144/229 Test #151: test_tautomer_24 ................. Passed 0.37 sec Start 152: test_tautomer_25 145/229 Test #150: test_tautomer_23 ................. Passed 0.97 sec Start 153: test_tautomer_26 146/229 Test #152: test_tautomer_25 ................. Passed 0.52 sec Start 154: test_tautomer_27 147/229 Test #153: test_tautomer_26 ................. Passed 0.55 sec Start 155: test_tautomer_28 148/229 Test #155: test_tautomer_28 ................. Passed 0.42 sec Start 156: test_tetrahedral_1 149/229 Test #156: test_tetrahedral_1 ............... Passed 0.07 sec Start 157: test_tetrahedral_2 150/229 Test #157: test_tetrahedral_2 ............... Passed 0.07 sec Start 158: test_tetrahedral_3 151/229 Test #158: test_tetrahedral_3 ............... Passed 0.07 sec Start 159: test_tetrahedral_4 152/229 Test #159: test_tetrahedral_4 ............... Passed 0.07 sec Start 160: test_tetrahedral_5 153/229 Test #160: test_tetrahedral_5 ............... Passed 0.07 sec Start 161: test_tetranonplanar_1 154/229 Test #161: test_tetranonplanar_1 ............ Passed 0.07 sec Start 162: test_tetraplanar_1 155/229 Test #162: test_tetraplanar_1 ............... Passed 0.08 sec Start 163: test_uniqueid_1 156/229 Test #163: test_uniqueid_1 .................. Passed 0.07 sec Start 164: test_uniqueid_2 157/229 Test #149: test_tautomer_22 .................Child aborted***Exception: 2.85 sec test_runner: /<>/src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. Start 165: test_maereader_1 158/229 Test #164: test_uniqueid_2 .................. Passed 0.10 sec Start 166: test_maereader_2 159/229 Test #165: test_maereader_1 ................. Passed 0.46 sec Start 167: test_aromatest_1 160/229 Test #166: test_maereader_2 ................. Passed 0.60 sec Start 168: test_atom_1 161/229 Test #168: test_atom_1 ...................... Passed 0.08 sec Start 169: test_atom_2 162/229 Test #154: test_tautomer_27 .................Child aborted***Exception: 2.44 sec test_runner: /<>/src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. Start 170: test_atom_3 163/229 Test #169: test_atom_2 ...................... Passed 0.09 sec Start 171: test_atom_4 164/229 Test #170: test_atom_3 ...................... Passed 0.10 sec Start 172: test_bond_1 165/229 Test #171: test_atom_4 ...................... Passed 0.10 sec Start 173: test_cansmi_1 166/229 Test #172: test_bond_1 ...................... Passed 0.09 sec Start 174: test_charge_mmff94_1 167/229 Test #167: test_aromatest_1 ................. Passed 0.59 sec Start 175: test_charge_gasteiger_1 168/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.78 sec Start 176: test_datatest_1 169/229 Test #176: test_datatest_1 .................. Passed 0.07 sec Start 177: test_ffgaff_1 170/229 Test #174: test_charge_mmff94_1 ............. Passed 1.58 sec Start 178: test_ffghemical_1 171/229 Test #173: test_cansmi_1 .................... Passed 11.54 sec Start 179: test_ffmmff94_1 172/229 Test #177: test_ffgaff_1 .................... Passed 12.61 sec Start 180: test_ffmmff94_2 173/229 Test #178: test_ffghemical_1 ................***Failed Error regular expression found in output. Regex=[not ok] 20.83 sec # Testing Ghemical Force Field... ok 1 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, -0.000) ( 0.00, 0.01, 0.00) vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) vdw ( -0.499, -0.000, 4.757) ( -0.499, -0.000, 4.757) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) torsion ( 0.048, -0.001, 0.015) ( 0.050, 0.000, 0.015) ( 0.01, 0.00, 0.00) vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, -0.000) ( 0.00, 0.01, 0.00) vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-423.091, -0.090, -682.022) (-423.070, 0.000, -681.921) ( 0.01, 0.82, 0.01) bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) torsion ( -0.052, -0.001, 0.015) ( -0.050, 0.000, 0.015) ( 0.01, 0.00, 0.00) vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 18 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ok 19 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) ok 22 # gradients ok 23 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 24 # gradients ok 25 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08) bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10) angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04) torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00) vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06) bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12) angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01) torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03) vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00) electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00) 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15) bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13) angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00) torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00) vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09) bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05) angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03) torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00) vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00) electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00) 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24) bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13) angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06) torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00) vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00) electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00) 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82) bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75) angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56) torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00) vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00) electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00) 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42) bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28) bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36) angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07) torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01) vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07) bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07) angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08) torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00) vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04) bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05) angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02) torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01) vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05) bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01) angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02) torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00) vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03) torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02) vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03) bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03) angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00) torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02) vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01) bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02) angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00) torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00) vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01) bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03) angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00) torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01) vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06) bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41) angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01) torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00) vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06) bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02) angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00) torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00) vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00) electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00) 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17) bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08) angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04) torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01) vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01) bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03) angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00) torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00) vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00) electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00) 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01) bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22) angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00) torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00) vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00) electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00) 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04) bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04) angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00) torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00) vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01) bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02) angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00) torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01) vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02) bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11) angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00) torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02) vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00) electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00) 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01) bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57) angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01) torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13) vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00) electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00) 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02) bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02) angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01) torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01) vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02) bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04) angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00) torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00) vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02) bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03) angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00) torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00) vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01) torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03) vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00) electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00) 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01) bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01) angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00) torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05) vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01) electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00) 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01) bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01) angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01) torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03) vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00) electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00) 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01) bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01) angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01) torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00) vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02) bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01) angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01) torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00) vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01) bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01) angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01) torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00) vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02) bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03) angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01) torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00) vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00) bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02) angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01) torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01) vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00) electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00) 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16) bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01) angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02) bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02) angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03) bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03) angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02) bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02) angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01) torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00) vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02) bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01) angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02) torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00) vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02) bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01) angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03) torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01) vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02) bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01) angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05) torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01) vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03) bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03) angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00) torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00) vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04) bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01) angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02) torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01) vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05) bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01) angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01) torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01) vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 36 # gradients 1..36 Start 181: test_ffmmff94_3 174/229 Test #18: test_builder_2 ...................***Failed Error regular expression found in output. Regex=[FAIL]156.85 sec Starting filterset.sdf 56 137 135 /<>/test/buildertest.cpp:53: !pff->DetectExplosion() (FAIL) Start 182: test_ffmmff94_4 175/229 Test #61: test_addh_1 ...................... Passed 140.27 sec Start 183: test_ffmmff94_5 176/229 Test #180: test_ffmmff94_2 ..................***Failed Error regular expression found in output. Regex=[not ok] 86.37 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : cudpas.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 7 ( 1.017, 0.220, 3824.647) (-14343429.675, -9164729.773, 17709331.483) (1410089529.32, 202082296.36, 462931.83) bond (-14343575.427, -9164765.179, 17709357.359) (-14343561.130, -9164754.616, 17709374.892) ( 0.00, 0.00, 0.00) angle ( 0.161, -4.321, 0.634) ( 0.161, -4.321, 0.634) ( 0.00, 0.00, 0.00) strbnd (132.908, 28.573, -41.976) (132.908, 28.573, -41.976) ( 0.00, 0.00, 0.00) torsion ( -1.458, 0.196, -0.993) ( -1.458, 0.196, -0.993) ( 0.00, 0.00, 0.00) oop ( -0.667, 0.205, -0.391) ( -0.599, 0.208, -0.338) ( 4.52, 0.06, 2.06) vdw ( 0.804, 0.804, 0.804) ( -0.000, -0.000, 0.000) (64.60, 64.60, 64.60) electro ( 0.371, 0.092, -0.681) ( 0.371, 0.092, -0.681) ( 0.00, 0.00, 0.00) 8 ( 5.268, 3.371, 2.372) ( 5.106, 2.847, 2.181) ( 3.07, 15.55, 8.08) bond ( -3.938, 9.944, -2.319) ( -3.934, 9.949, -2.315) ( 0.12, 0.06, 0.17) angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) torsion ( 6.983, -0.028, -1.778) ( 6.983, -0.028, -1.777) ( 0.00, 0.00, 0.03) oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) vdw ( -0.431, 2.462, -0.599) ( -0.431, 2.462, -0.599) ( 0.00, 0.00, 0.00) electro ( 0.349, 4.906, 8.323) ( 0.349, 4.906, 8.323) ( 0.00, 0.00, 0.00) 9 ( -2.511, -6.083, -4.882) ( -2.526, -6.077, -4.837) ( 0.61, 0.10, 0.92) bond ( -6.810, -11.829, -2.865) ( -6.806, -11.826, -2.865) ( 0.05, 0.02, 0.00) angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) vdw ( 4.026, 3.106, 1.071) ( 4.026, 3.106, 1.071) ( 0.00, 0.00, 0.00) electro ( 15.202, -5.264, 3.534) ( 15.202, -5.264, 3.534) ( 0.00, 0.00, 0.00) 10 ( -2.778, -2.846, -3.120) ( -2.776, -2.846, -3.121) ( 0.07, 0.02, 0.01) bond ( -2.271, 0.708, -0.995) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 12.774, 14.685, 1.125) ( 12.774, 14.685, 1.124) ( 0.00, 0.00, 0.00) electro ( -4.489, -4.682, -2.489) ( -4.489, -4.682, -2.489) ( 0.00, 0.00, 0.00) 11 ( -3.605, 10.899, 6.811) ( -2.845, 13.555, 7.266) (21.07, 24.37, 6.67) bond ( 3.186, -2.271, -2.912) ( 3.195, -2.269, -2.901) ( 0.28, 0.09, 0.37) angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) vdw ( -3.712, 5.891, 1.330) ( -3.712, 5.891, 1.330) ( 0.00, 0.00, 0.00) electro ( 1.128, 13.377, 17.229) ( 1.128, 13.377, 17.229) ( 0.00, 0.00, 0.00) 12 ( 2.436, -3.637, -3.067) ( 2.157, -4.721, -3.248) (11.47, 29.80, 5.92) bond ( 10.583, -1.442, -7.783) ( 10.587, -1.441, -7.780) ( 0.04, 0.12, 0.04) angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) vdw ( -3.520, 1.338, -0.101) ( -3.520, 1.338, -0.101) ( 0.00, 0.00, 0.00) electro (-12.134, -4.771, -5.618) (-12.134, -4.771, -5.618) ( 0.00, 0.00, 0.00) 13 ( 4.448, -14.174, -1.964) ( 4.160, -15.213, -2.095) ( 6.48, 7.33, 6.69) bond ( -0.347, -2.238, 17.411) ( -0.347, -2.236, 17.418) ( 0.02, 0.09, 0.04) angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) vdw ( -3.147, 2.583, -3.029) ( -3.147, 2.583, -3.029) ( 0.00, 0.00, 0.00) electro ( -2.587, -17.613, -15.864) ( -2.587, -17.613, -15.864) ( 0.00, 0.00, 0.00) 14 ( 0.192, -0.325, 0.806) ( 0.190, -0.323, 0.810) ( 0.04, 0.05, 0.33) bond ( -0.265, 0.569, -1.211) ( -0.262, 0.573, -1.207) ( 0.08, 0.21, 0.34) angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) vdw ( 0.091, -0.575, 0.422) ( 0.091, -0.575, 0.422) ( 0.00, 0.00, 0.00) electro ( 0.910, -0.028, 1.678) ( 0.910, -0.028, 1.678) ( 0.00, 0.00, 0.00) 15 ( 0.274, 0.197, 1.159) ( 0.288, 0.199, 1.157) ( 0.39, 0.04, 0.21) bond ( -0.316, -1.110, -1.456) ( -0.317, -1.109, -1.453) ( 0.03, 0.13, 0.23) angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) vdw ( -0.908, -2.949, 3.824) ( -0.908, -2.949, 3.824) ( 0.00, 0.00, 0.00) electro ( 3.008, 4.252, -1.226) ( 3.008, 4.252, -1.226) ( 0.00, 0.00, 0.00) 16 ( 7.141, -0.806, -1.080) ( 7.157, -0.805, -1.081) ( 0.22, 0.07, 0.06) bond ( 0.218, 1.031, 1.173) ( 0.219, 1.034, 1.176) ( 0.02, 0.31, 0.28) angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) torsion ( 6.983, -0.026, -1.275) ( 6.983, -0.026, -1.275) ( 0.00, 0.00, 0.00) oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) vdw ( -0.070, -0.196, -0.349) ( -0.070, -0.196, -0.349) ( 0.00, 0.00, 0.00) electro ( 0.179, -1.246, -0.315) ( 0.179, -1.246, -0.315) ( 0.00, 0.00, 0.00) 17 (8687515.669, 3640130.454, -11422877.309) (8687524.258, 3640135.950, -11422865.986) ( 0.00, 0.00, 0.00) bond (8687514.725, 3640149.605, -11422900.677) (8687523.314, 3640155.103, -11422889.354) ( 0.00, 0.00, 0.00) angle (-15.588, 18.172, -6.064) (-15.588, 18.172, -6.064) ( 0.00, 0.00, 0.00) strbnd ( 13.735, -46.597, 38.224) ( 13.735, -46.597, 38.224) ( 0.00, 0.00, 0.00) torsion ( 1.518, 1.887, 1.756) ( 1.517, 1.887, 1.756) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) not ok 2 # gradients do not validate for molecule cudpas.xyz ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : fadvub.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 5 ( -9.336, -3.643, 1030.178) (8550015.927, 15303869.652, 17891983.304) (91577323.84, 420089851.63, 1736685.68) bond (8550212.000, 15304286.006, 17892430.577) (8550223.001, 15304302.195, 17892449.457) ( 0.00, 0.00, 0.00) angle (-13.456, 27.725, 5.456) (-13.456, 27.725, 5.456) ( 0.00, 0.00, 0.00) strbnd (-193.773, -460.328, -471.456) (-193.773, -460.328, -471.456) ( 0.00, 0.00, 0.00) torsion ( 0.145, 0.078, -0.126) ( 0.145, 0.078, -0.126) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.010, -0.019, -0.028) ( 0.010, -0.019, -0.028) ( 0.00, 0.00, 0.00) 6 (-2358659.565, -5034989.721, -5559920.809) (-2358656.529, -5034984.794, -5559915.345) ( 0.00, 0.00, 0.00) bond (-2358902.216, -5035870.411, -5560712.612) (-2358899.179, -5035865.482, -5560707.151) ( 0.00, 0.00, 0.00) angle (-65.324, 9.241, -34.455) (-65.323, 9.243, -34.453) ( 0.00, 0.02, 0.00) strbnd (314.570, 873.434, 822.007) (314.569, 873.432, 822.007) ( 0.00, 0.00, 0.00) torsion ( -3.078, -0.482, 1.200) ( -3.078, -0.482, 1.200) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 58.557, -292.511, -52.336) ( 58.466, -292.287, -52.451) ( 0.16, 0.08, 0.22) bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.13) angle ( 2.741, -36.795, -1.108) ( 2.743, -36.793, -1.106) ( 0.07, 0.01, 0.19) strbnd ( 44.919, -275.537, -56.422) ( 44.918, -275.538, -56.423) ( 0.00, 0.00, 0.00) torsion ( -0.210, 1.555, -1.139) ( -0.210, 1.555, -1.139) ( 0.00, 0.00, 0.00) oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 8 ( 0.037, 0.891, 1.097) ( 0.046, 0.896, 1.104) ( 0.03, 0.43, 0.67) bond ( 31.435, -5.461, -8.583) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.07) angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) torsion ( 0.945, 0.778, -0.187) ( 0.945, 0.778, -0.187) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-15.296, -0.509, 6.155) (-15.296, -0.509, 6.155) ( 0.00, 0.00, 0.00) electro (-38.015, -0.550, 12.986) (-38.015, -0.550, 12.986) ( 0.00, 0.00, 0.00) 9 ( -2.380, -1.931, -1.842) ( -1.318, -3.977, -0.678) (44.63, 105.95, 63.18) bond (-24.945, 7.707, 33.078) (-24.940, 7.712, 33.088) ( 0.02, 0.06, 0.03) angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) torsion ( 0.152, -0.729, -0.403) ( 0.152, -0.729, -0.403) ( 0.00, 0.00, 0.00) oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) vdw ( 5.536, -2.272, -2.926) ( 5.536, -2.271, -2.926) ( 0.00, 0.00, 0.00) electro ( 27.137, -11.176, -20.034) ( 27.137, -11.176, -20.034) ( 0.00, 0.00, 0.00) 10 ( 0.866, 0.376, 0.054) ( 0.342, 1.401, -0.511) (45.37, 38.49, 3.03) bond ( 7.221, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.04, 0.01, 0.04) angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) vdw ( 8.352, 2.775, 0.994) ( 8.352, 2.775, 0.994) ( 0.00, 0.00, 0.00) electro ( -9.548, 3.307, 3.960) ( -9.548, 3.307, 3.960) ( 0.00, 0.00, 0.00) 11 ( 0.852, 0.834, 0.900) ( 0.421, 1.644, 0.441) (36.76, 67.52, 41.33) bond ( -5.364, -10.246, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) vdw ( 20.575, 2.030, -4.066) ( 20.575, 2.030, -4.066) ( 0.00, 0.00, 0.00) electro (-32.933, 5.398, 16.284) (-32.933, 5.398, 16.284) ( 0.00, 0.00, 0.00) 12 ( 0.085, 1.124, 0.234) ( 0.092, 1.128, 0.236) ( 0.06, 0.38, 0.06) bond ( -2.109, -1.365, 0.666) ( -2.104, -1.362, 0.667) ( 0.19, 0.18, 0.09) angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) torsion ( 1.126, -0.868, 1.780) ( 1.126, -0.868, 1.780) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.040, 0.072, 0.008) ( 0.040, 0.072, 0.008) ( 0.00, 0.00, 0.00) electro ( -0.114, 6.850, 0.243) ( -0.114, 6.849, 0.243) ( 0.00, 0.00, 0.00) 13 ( -0.463, -0.113, 0.513) ( -0.462, -0.111, 0.512) ( 0.06, 0.03, 0.01) bond ( 0.776, -0.530, 0.119) ( 0.779, -0.528, 0.119) ( 0.20, 0.12, 0.01) angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.185, 0.938, -0.208) ( 1.185, 0.938, -0.208) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.238, -0.472, 0.378) ( -0.237, -0.469, 0.381) ( 0.02, 0.17, 0.11) bond ( 0.115, 1.125, 0.630) ( 0.115, 1.129, 0.630) ( 0.00, 0.33, 0.03) angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.178, 0.353, -1.221) ( 1.178, 0.353, -1.221) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.004, 0.003, -0.025) ( 0.004, 0.005, -0.021) ( 0.00, 0.00, 0.01) bond ( -0.077, 0.086, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.18) angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.771, 0.845, -0.531) ( 0.771, 0.845, -0.531) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-3093112.671, -4367676.863, -5320148.641) (-3093109.093, -4367672.295, -5320143.116) ( 0.00, 0.00, 0.00) bond (-3093110.669, -4367740.297, -5320201.363) (-3093107.092, -4367735.731, -5320195.836) ( 0.00, 0.00, 0.00) angle ( 46.657, -30.241, -2.299) ( 46.657, -30.241, -2.299) ( 0.00, 0.00, 0.00) strbnd (-47.449, 98.428, 57.074) (-47.449, 98.429, 57.074) ( 0.00, 0.00, 0.00) torsion ( 0.602, 0.541, -0.794) ( 0.602, 0.541, -0.794) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-2021971.236, -3748945.545, -4982615.322) (-2021968.379, -3748941.439, -4982609.860) ( 0.00, 0.00, 0.00) bond (-2022007.662, -3749017.090, -4982649.212) (-2022004.805, -3749012.983, -4982643.750) ( 0.00, 0.00, 0.00) angle (-20.835, -39.570, 38.228) (-20.835, -39.570, 38.228) ( 0.00, 0.00, 0.00) strbnd ( 58.018, 112.386, -5.872) ( 58.018, 112.386, -5.872) ( 0.00, 0.00, 0.00) torsion ( -0.831, 0.115, 0.251) ( -0.831, 0.115, 0.251) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-110.795, -196.448, -340.615) (-110.792, -196.447, -340.612) ( 0.00, 0.00, 0.00) bond ( -0.434, -2.158, 1.393) ( -0.434, -2.153, 1.395) ( 0.01, 0.21, 0.14) angle ( 5.478, 5.360, 9.975) ( 5.478, 5.360, 9.976) ( 0.01, 0.00, 0.00) strbnd (-114.668, -202.772, -353.491) (-114.669, -202.774, -353.490) ( 0.00, 0.00, 0.00) torsion ( 1.122, -0.509, -0.437) ( 1.122, -0.509, -0.437) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-82.673, -246.131, -273.944) (-82.667, -246.130, -273.944) ( 0.01, 0.00, 0.00) bond ( 3.013, -0.073, -0.794) ( 3.014, -0.074, -0.795) ( 0.05, 0.01, 0.08) angle ( 10.410, 28.220, 36.830) ( 10.410, 28.220, 36.831) ( 0.00, 0.00, 0.00) strbnd (-93.839, -273.043, -309.268) (-93.838, -273.043, -309.269) ( 0.00, 0.00, 0.00) torsion ( 0.140, -1.266, 0.649) ( 0.140, -1.266, 0.649) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -0.498, -0.301, -2.034) ( -0.497, -0.297, -2.034) ( 0.03, 0.12, 0.01) bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.24, 0.05) angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) torsion ( 0.642, 0.334, 0.593) ( 0.642, 0.334, 0.593) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.187, -1.200, 0.036) ( -0.187, -1.200, 0.036) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -0.127, -0.399, -0.559) ( -0.125, -0.397, -0.559) ( 0.03, 0.10, 0.01) bond (-16.919, -7.196, -8.595) (-16.917, -7.195, -8.594) ( 0.01, 0.02, 0.01) angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.205, 2.653, 6.215) ( -6.204, 2.653, 6.215) ( 0.00, 0.00, 0.00) electro ( 31.042, 1.133, -12.213) ( 31.041, 1.133, -12.213) ( 0.00, 0.01, 0.00) 22 ( 0.121, -0.329, -0.721) ( 0.126, -0.326, -0.716) ( 0.07, 0.11, 0.38) bond ( -4.935, -3.521, 6.016) ( -4.932, -3.519, 6.019) ( 0.06, 0.07, 0.06) angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.355, 0.467, 0.431) ( -0.355, 0.467, 0.431) ( 0.00, 0.00, 0.00) electro ( 8.206, 2.301, -2.990) ( 8.206, 2.301, -2.990) ( 0.00, 0.00, 0.00) 23 ( 0.103, -0.651, -0.565) ( 0.104, -0.645, -0.563) ( 0.01, 0.38, 0.12) bond ( -1.821, 3.584, -1.945) ( -1.821, 3.589, -1.943) ( 0.01, 0.13, 0.06) angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.241, 1.420, 1.426) ( -0.241, 1.420, 1.426) ( 0.00, 0.00, 0.00) electro ( 10.847, -0.941, -0.396) ( 10.847, -0.941, -0.396) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : fiybiy.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : fizgok.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : semdix.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) strbnd ( 1.588, -58.256, -38.139) ( -7.787, -18.552, 1.479) (590.29, 68.15, 103.88) torsion ( 0.018, -0.109, 0.079) ( 0.018, -0.109, 0.079) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.429, -0.108, 0.297) ( -0.428, -0.105, 0.297) ( 0.03, 0.03, 0.01) bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) torsion ( 0.201, 0.033, -0.143) ( 0.201, 0.033, -0.143) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.067, -1.332, -1.698) ( -4.067, -1.332, -1.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -2.195, 1.818, 0.104) ( -2.194, 1.818, 0.107) ( 0.02, 0.03, 0.03) bond ( 0.111, 0.118, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) torsion ( -1.974, 1.473, -0.111) ( -1.974, 1.473, -0.111) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.181, -2.872, -1.143) ( -4.181, -2.872, -1.143) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.308, 1.761, -0.877) ( 0.311, 1.761, -0.876) ( 0.10, 0.02, 0.04) bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.19, 0.00, 0.00) angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.998, -0.841) ( -0.003, 0.998, -0.841) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.167, -0.062, -0.400) ( -0.167, -0.062, -0.400) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 10 # gradients do not validate for molecule semdix.xyz ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : surdox02.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 2 ( -0.031, -0.005, -0.000) ( -0.036, 0.000, 0.210) ( 0.02, 0.00, 0.01) bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03) oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36) bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) torsion ( -4.285, 0.335, 9.829) ( -4.285, 0.335, 9.829) ( 0.00, 0.00, 0.00) oop ( 3.601, 1.017, -6.100) ( 3.104, 0.933, -5.286) (13.80, 8.25, 13.34) vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 5 ( 0.011, 0.000, 0.007) ( 0.314, 0.017, -0.395) ( 0.34, 0.00, 0.28) bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) torsion ( 2.685, -0.730, -3.574) ( 2.685, -0.730, -3.574) ( 0.00, 0.00, 0.00) oop ( -2.057, -0.336, 2.792) ( -1.758, -0.320, 2.387) (14.55, 0.54, 14.48) vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 6 ( -0.032, 0.038, -0.003) ( 0.117, 0.131, -0.383) ( 0.49, 0.35, 0.12) bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00) oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66) vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 8 ( -0.030, 0.041, -0.031) ( -0.521, 0.105, 0.787) ( 1.48, 0.26, 2.57) bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) torsion ( -4.280, -0.668, 9.814) ( -4.280, -0.668, 9.814) ( 0.00, 0.00, 0.00) oop ( 3.611, -0.800, -6.126) ( 3.114, -0.745, -5.311) (13.78, 4.38, 13.32) vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 9 ( 0.044, -0.007, 0.032) ( 0.346, -0.007, -0.371) ( 1.32, 0.00, 1.28) bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) torsion ( 2.677, 0.863, -3.551) ( 2.677, 0.863, -3.551) ( 0.00, 0.00, 0.00) oop ( -2.060, 0.232, 2.800) ( -1.761, 0.231, 2.396) (14.53, 0.03, 14.45) vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 10 ( -0.012, -0.017, -0.002) ( 0.139, -0.089, -0.384) ( 0.17, 0.12, 0.07) bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.965, -0.356, -5.158) ( 0.965, -0.356, -5.158) ( 0.00, 0.00, 0.00) oop ( -1.278, 0.666, 3.025) ( -1.130, 0.590, 2.642) (11.64, 5.06, 12.65) vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : valwou.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : vuwxug.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) ok 16 # gradients Start 184: test_ffmmff94_6 177/229 Test #184: test_ffmmff94_6 .................. Passed 0.12 sec Start 185: test_ffuff_1 178/229 Test #185: test_ffuff_1 .....................***Failed Error regular expression found in output. Regex=[not ok] 18.18 sec # Testing UFF Force Field... ok 1 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73) bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02) angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00) torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49) oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06) bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01) angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02) torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10) oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14) bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03) angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00) torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10) bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01) angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00) torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32) bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00) angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00) torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13) oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61) bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01) angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15) torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67) oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75) bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04) angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25) torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02) bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18) angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01) torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13) oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03) vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04) bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08) angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01) torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20) oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05) bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08) angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02) torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04) oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06) vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03) bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02) angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01) torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05) oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55) vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08) bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02) angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00) torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02) oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86) vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15) bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01) angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02) torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05) oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62) vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06) bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02) angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05) torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03) bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03) angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02) torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03) bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03) angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06) torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02) bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02) angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22) torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20) bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00) angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01) torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00) oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02) bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00) angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03) torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08) bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01) angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03) torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03) bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03) angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01) torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42) bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06) angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00) torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01) oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30) vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64) bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12) angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00) torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02) oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24) vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26) bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01) angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00) torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01) oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28) vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07) bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01) angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01) torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00) oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56) bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00) angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03) torsion ( 0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, 5.624, -9.738) ( 0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11) vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83) bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21) angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03) torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00) oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11) vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95) bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01) angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05) torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00) oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10) vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01) bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01) torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01) bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01) torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01) bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01) torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04) bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) angle ( 0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01) torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02) bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02) bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01) torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06) bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09) torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02) bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01) torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07) bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08) torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50) bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00) angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00) oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24) bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01) angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01) torsion ( 0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11) vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24) bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16) angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01) torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00) oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11) vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47) bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00) angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01) torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00) oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10) vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01) bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01) angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01) torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01) bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01) angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01) torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05) bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00) angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01) torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02) bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01) angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01) torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02) bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01) angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01) torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05) bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00) angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05) torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02) bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01) angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00) torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05) bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00) angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05) torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58) bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05) angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05) torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87) oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30) vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92) bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03) angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03) torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93) oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71) vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92) bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02) angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01) torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10) oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66) vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08) bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05) angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02) torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08) oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52) vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48) bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02) angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14) torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06) oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74) vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66) bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04) angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13) torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91) oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46) vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40) bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01) angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02) torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00) oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69) vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18) bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07) angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02) torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00) oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87) vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50) bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03) angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00) torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00) oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62) vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06) bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01) angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01) torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01) oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56) vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97) bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10) angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00) torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02) oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45) vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29) bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05) angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04) torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04) oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28) vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36) bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01) angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00) torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16) oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12) vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62) bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09) angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00) torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08) oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88) vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28) bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01) angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01) torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05) oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05) vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73) bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01) angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00) torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09) oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70) vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13) bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04) angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00) torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09) oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11) vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82) bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02) angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00) torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62) oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75) vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59) bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02) angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00) torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32) oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29) vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64) bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01) angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00) torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15) oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68) vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26) bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02) angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01) torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00) oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17) vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14) bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03) angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02) torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45) bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11) angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34) torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02) oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11) vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23) bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17) angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22) torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03) bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02) angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15) torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10) bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17) angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07) torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02) bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02) angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02) torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36) bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05) angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14) torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00) oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43) vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18) bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01) angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00) torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00) oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63) vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60) bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01) angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00) torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00) oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57) vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27) bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02) angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01) torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02) bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01) angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08) torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23) bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01) angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03) torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07) oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16) vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97) bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03) angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00) torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05) oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73) vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24) bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02) angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01) torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03) oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62) vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 14 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ok 15 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.049, -281.337, -143.091) ( 0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) torsion ( -0.005, 0.101, -0.352) ( 0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, -0.000) ( 0.00, 0.01, 0.00) vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (143.041, -0.049, 281.242) (143.058, -0.000, 281.292) ( 0.01, 0.24, 0.02) bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, -0.000) ( 0.00, 0.01, 0.00) vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (143.041, -0.049, -281.337) (143.058, -0.000, -281.292) ( 0.01, 0.24, 0.02) bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) torsion ( 0.325, -0.005, 0.101) ( 0.338, -0.000, 0.104) ( 0.44, 0.00, 0.03) oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-143.091, -0.049, 281.242) (-143.058, 0.000, 281.292) ( 0.02, 0.24, 0.02) bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-143.091, -0.049, -281.337) (-143.058, 0.000, -281.292) ( 0.02, 0.24, 0.02) bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) torsion ( -0.352, -0.005, 0.101) ( -0.338, 0.000, 0.104) ( 0.48, 0.00, 0.03) oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) oop ( -0.000, 0.006, 0.012) ( 0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 18 # gradients ok 19 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 22 # gradients ok 23 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 24 # gradients ok 25 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy V A L I D A T E G R A D I E N T S ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 36 # gradients 1..36 Start 186: test_formalcharge_1 179/229 Test #186: test_formalcharge_1 .............. Passed 0.69 sec Start 187: test_format_1 180/229 Test #187: test_format_1 .................... Passed 0.41 sec Start 188: test_formula_1 181/229 Test #188: test_formula_1 ................... Passed 1.10 sec Start 189: test_internalcoord_1 182/229 Test #189: test_internalcoord_1 ............. Passed 0.09 sec Start 190: test_invalidsmarts_1 183/229 Test #190: test_invalidsmarts_1 ............. Passed 0.14 sec Start 191: test_invalidsmiles_1 184/229 Test #191: test_invalidsmiles_1 ............. Passed 0.19 sec Start 192: test_iterators_1 185/229 Test #192: test_iterators_1 ................. Passed 1.33 sec Start 193: test_logp_psa_1 186/229 Test #193: test_logp_psa_1 .................. Passed 0.72 sec Start 194: test_math_1 187/229 Test #194: test_math_1 ...................... Passed 1.34 sec Start 195: test_math_2 188/229 Test #195: test_math_2 ...................... Passed 0.67 sec Start 196: test_math_3 189/229 Test #196: test_math_3 ...................... Passed 0.19 sec Start 197: test_math_4 190/229 Test #197: test_math_4 ...................... Passed 0.53 sec Start 198: test_mol_1 191/229 Test #198: test_mol_1 ....................... Passed 0.98 sec Start 199: test_pdbreadfile_1 192/229 Test #199: test_pdbreadfile_1 ............... Passed 0.86 sec Start 200: test_pdbreadfile_2 193/229 Test #200: test_pdbreadfile_2 ............... Passed 1.05 sec Start 201: test_pdbreadfile_3 194/229 Test #201: test_pdbreadfile_3 ............... Passed 1.19 sec Start 202: test_pdbreadfile_4 195/229 Test #202: test_pdbreadfile_4 ............... Passed 0.71 sec Start 203: test_phmodel_1 196/229 Test #203: test_phmodel_1 ................... Passed 0.84 sec Start 204: test_residue_1 197/229 Test #204: test_residue_1 ................... Passed 0.95 sec Start 205: test_ringtest_1 198/229 Test #205: test_ringtest_1 .................. Passed 1.71 sec Start 206: test_smartstest_1 199/229 Test #206: test_smartstest_1 ................ Passed 1.72 sec Start 207: test_smartsparse_1 200/229 Test #207: test_smartsparse_1 ............... Passed 0.18 sec Start 208: test_smilesmatch_1 201/229 Test #208: test_smilesmatch_1 ............... Passed 10.15 sec Start 209: test_unitcell_1 202/229 Test #209: test_unitcell_1 .................. Passed 0.19 sec Start 210: test_cmlreadfile_1 203/229 Test #210: test_cmlreadfile_1 ............... Passed 0.97 sec Start 211: inchiSamples.sdf_Test 204/229 Test #211: inchiSamples.sdf_Test ............ Passed 2.69 sec Start 212: inchiSamplesTechMan.sdf_Test 205/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 1.91 sec Start 213: inchiSteffen_PubChem.smi_Test 206/229 Test #27: test_canonstable_1 ............... Passed 248.07 sec Start 214: pytest_babel 207/229 Test #182: test_ffmmff94_4 ..................***Failed Error regular expression found in output. Regex=[not ok] 93.93 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : cudpas.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : fadvub.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : fiybiy.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-308756541.916, -308752028.657, -308760122.975) (2559.591, 7072.409, -1020.721) (100.00, 100.00, 100.00) bond (2541.533, 6684.255, -955.839) (2541.580, 6684.333, -955.812) ( 0.00, 0.00, 0.00) angle (173.568, 639.160, -65.422) (173.570, 639.162, -65.420) ( 0.00, 0.00, 0.00) strbnd (-144.631, -276.312, 37.639) (-144.633, -276.314, 37.638) ( 0.00, 0.00, 0.00) torsion ( 7.947, 5.760, -8.057) ( 7.947, 5.760, -8.057) ( 0.00, 0.00, 0.00) oop ( 2.878, 1.802, -2.532) ( 2.706, 1.158, -1.938) ( 5.99, 35.74, 23.46) vdw (-16.180, 6.368, -14.895) (-16.179, 6.368, -14.895) ( 0.00, 0.00, 0.00) electro ( -5.399, 11.941, -12.238) ( -5.399, 11.941, -12.238) ( 0.00, 0.00, 0.00) 2 (442.363, -292.878, -613.553) (442.372, -292.879, -613.543) ( 0.00, 0.00, 0.00) bond (411.026, 98.471, -403.987) (411.036, 98.469, -403.978) ( 0.00, 0.00, 0.00) angle (-18.577, -421.878, -121.735) (-18.578, -421.876, -121.734) ( 0.00, 0.00, 0.00) strbnd ( 53.249, 25.178, -81.515) ( 53.249, 25.177, -81.515) ( 0.00, 0.00, 0.00) torsion ( -0.854, 1.539, -0.493) ( -0.854, 1.539, -0.493) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) 3 ( -3.332, -0.771, -4.720) ( -3.373, -0.696, -4.670) ( 1.22, 5.77, 1.06) bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) torsion ( 0.620, -1.033, -0.613) ( 0.620, -1.033, -0.613) ( 0.00, 0.00, 0.00) oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) vdw ( 0.084, -0.148, 0.146) ( 0.084, -0.148, 0.146) ( 0.00, 0.00, 0.00) electro ( 1.801, -0.251, 4.081) ( 1.801, -0.251, 4.081) ( 0.00, 0.00, 0.00) 4 ( -0.035, -0.697, -1.737) ( -0.057, -0.653, -1.708) ( 0.08, 3.12, 1.69) bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) torsion ( 1.066, -0.214, -0.828) ( 1.066, -0.214, -0.828) ( 0.00, 0.00, 0.00) oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) vdw ( -3.295, -0.516, -0.423) ( -3.295, -0.516, -0.423) ( 0.00, 0.00, 0.00) electro ( -1.303, 0.769, 0.769) ( -1.303, 0.769, 0.769) ( 0.00, 0.00, 0.00) 5 (304.364, -2870.739, 825.304) (304.340, -2870.640, 825.347) ( 0.01, 0.00, 0.01) bond (497.004, -3006.994, 776.206) (497.011, -3006.947, 776.217) ( 0.00, 0.00, 0.00) angle (-199.845, -11.251, 22.243) (-199.844, -11.251, 22.243) ( 0.00, 0.00, 0.00) strbnd ( 13.954, 151.334, 37.913) ( 13.953, 151.334, 37.913) ( 0.00, 0.00, 0.00) torsion ( 2.129, -0.613, -0.561) ( 2.129, -0.613, -0.561) ( 0.00, 0.00, 0.00) oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) 6 (-1198.535, -31734.372, -1510.017) (5674.533, -1360.641, 10411.420) (573.46, 95.71, 789.49) bond (5893.193, -1307.207, 9942.951) (5893.249, -1307.155, 9943.052) ( 0.00, 0.00, 0.00) angle (-224.876, -255.394, 493.570) (-224.873, -255.394, 493.570) ( 0.00, 0.00, 0.00) strbnd (-13.982, 204.696, -34.658) (-13.983, 204.695, -34.659) ( 0.00, 0.00, 0.00) torsion ( 21.433, 5.744, 2.048) ( 21.433, 5.744, 2.048) ( 0.00, 0.00, 0.00) oop ( 1.145, 0.345, 0.078) ( 0.593, 0.373, 0.012) (48.23, 0.96, 0.51) vdw ( -1.941, -9.023, 7.435) ( -1.941, -9.023, 7.435) ( 0.00, 0.00, 0.00) electro ( 0.056, 0.119, -0.038) ( 0.056, 0.119, -0.038) ( 0.00, 0.00, 0.00) 7 (-5534.270, 3327.267, -6472.736) (-5533.472, 3328.371, -6472.553) ( 0.01, 0.03, 0.00) bond (-5484.531, 3370.359, -6465.102) (-5484.484, 3370.388, -6465.039) ( 0.00, 0.00, 0.00) angle ( 9.708, 16.347, -35.504) ( 9.709, 16.348, -35.503) ( 0.01, 0.01, 0.00) strbnd (-50.894, -15.087, 32.375) (-50.894, -15.087, 32.374) ( 0.00, 0.00, 0.00) torsion (-11.866, -29.878, -5.705) (-11.866, -29.878, -5.705) ( 0.00, 0.00, 0.00) oop ( -4.223, -4.386, 0.125) ( -3.472, -3.312, 0.245) (17.77, 24.48, 1.50) vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) 8 ( 53.088, 3.579, 21.435) ( 52.701, 2.904, 21.313) ( 0.73, 18.86, 0.57) bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) angle (-15.359, 6.633, -0.033) (-15.359, 6.634, -0.032) ( 0.00, 0.02, 0.01) strbnd ( 59.542, -25.998, 16.557) ( 59.542, -25.998, 16.557) ( 0.00, 0.00, 0.00) torsion ( 7.477, 21.451, 3.766) ( 7.477, 21.452, 3.766) ( 0.01, 0.00, 0.00) oop ( 1.482, 1.879, 0.378) ( 1.093, 1.199, 0.250) (26.27, 36.22, 4.86) vdw ( 6.161, -11.104, 6.304) ( 6.161, -11.104, 6.304) ( 0.00, 0.00, 0.00) electro ( -0.483, -0.198, -0.425) ( -0.483, -0.198, -0.425) ( 0.00, 0.00, 0.00) 9 ( -9.084, -4.369, -15.820) ( -9.067, -4.355, -15.811) ( 0.19, 0.32, 0.06) bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) torsion ( -9.648, -5.756, -1.454) ( -9.647, -5.755, -1.454) ( 0.01, 0.01, 0.00) oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) vdw ( -0.008, -0.013, -0.005) ( -0.008, -0.013, -0.005) ( 0.00, 0.00, 0.00) electro ( 0.035, -0.507, -1.570) ( 0.035, -0.507, -1.570) ( 0.00, 0.00, 0.00) 10 ( 40.513, 6.060, 30.530) ( 39.019, 6.566, 30.535) ( 3.69, 8.34, 0.02) bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) angle ( -8.687, -20.588, -3.846) ( -8.687, -20.586, -3.844) ( 0.00, 0.01, 0.04) strbnd ( 20.252, 40.603, 34.260) ( 20.252, 40.603, 34.260) ( 0.00, 0.00, 0.00) torsion ( 25.352, -12.828, -0.676) ( 25.352, -12.828, -0.676) ( 0.00, 0.00, 0.00) oop ( 3.269, -0.290, 0.133) ( 1.773, 0.210, 0.131) (45.76, 14.48, 0.03) vdw ( -6.565, 9.113, 7.712) ( -6.565, 9.114, 7.712) ( 0.00, 0.00, 0.00) electro ( 0.380, -0.978, 0.575) ( 0.380, -0.978, 0.575) ( 0.00, 0.00, 0.00) 11 (-878.488, -1396.336, -3525.182) (-876.432, -1397.033, -3525.096) ( 0.23, 0.05, 0.00) bond (-722.955, -1470.126, -3449.380) (-722.945, -1470.109, -3449.330) ( 0.00, 0.00, 0.00) angle (-61.134, 88.946, -84.756) (-61.134, 88.948, -84.755) ( 0.00, 0.00, 0.00) strbnd (-42.700, -43.823, 2.786) (-42.700, -43.823, 2.785) ( 0.00, 0.00, 0.02) torsion (-40.326, 18.059, 0.445) (-40.326, 18.060, 0.445) ( 0.00, 0.00, 0.00) oop ( -6.353, -0.172, 0.706) ( -4.307, -0.888, 0.742) (32.20, 12.33, 2.52) vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 12 ( 39.405, -61.015, -31.257) ( 39.517, -61.180, -31.349) ( 0.28, 0.27, 0.29) bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) angle ( 3.654, -21.309, -7.929) ( 3.656, -21.308, -7.926) ( 0.05, 0.01, 0.03) strbnd ( 26.793, -48.889, -13.699) ( 26.792, -48.890, -13.700) ( 0.00, 0.00, 0.01) torsion ( -1.179, 2.512, 1.554) ( -1.179, 2.512, 1.554) ( 0.00, 0.00, 0.00) oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) vdw ( -4.950, 10.148, -11.468) ( -4.950, 10.148, -11.468) ( 0.00, 0.00, 0.00) electro ( 2.564, -14.432, 2.958) ( 2.564, -14.432, 2.958) ( 0.00, 0.00, 0.00) 13 (-92.433, -34.880, 8.188) (-92.428, -34.874, 8.193) ( 0.01, 0.02, 0.07) bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) angle (-28.130, -3.797, 10.351) (-28.128, -3.795, 10.353) ( 0.01, 0.05, 0.02) strbnd (-63.748, -31.633, 11.142) (-63.749, -31.634, 11.141) ( 0.00, 0.00, 0.01) torsion ( -0.048, -0.117, -0.009) ( -0.047, -0.117, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 14.039, 8.402, 0.354) ( 14.039, 8.402, 0.354) ( 0.00, 0.00, 0.00) electro (-11.554, -8.782, -1.928) (-11.554, -8.782, -1.928) ( 0.00, 0.00, 0.00) 14 (-3239.503, -3646.138, 722.775) (-3239.470, -3646.101, 722.788) ( 0.00, 0.00, 0.00) bond (-3433.785, -3732.924, 634.631) (-3433.754, -3732.887, 634.644) ( 0.00, 0.00, 0.00) angle ( 70.068, -62.176, 104.567) ( 70.070, -62.175, 104.568) ( 0.00, 0.00, 0.00) strbnd (117.288, 153.372, -20.738) (117.287, 153.371, -20.739) ( 0.00, 0.00, 0.00) torsion ( 1.214, 0.331, 0.501) ( 1.214, 0.331, 0.501) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 15 ( -0.026, 0.010, -0.014) ( -0.021, 0.015, -0.008) ( 0.01, 0.01, 0.01) bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) torsion ( 1.466, -0.661, 4.894) ( 1.466, -0.661, 4.894) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.383, 2.710, -0.265) ( 0.383, 2.710, -0.265) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 16.561, -15.520, -2.162) ( 16.432, -15.594, -2.177) ( 0.78, 0.48, 0.69) bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) angle ( 20.793, -10.385, 28.968) ( 20.794, -10.384, 28.968) ( 0.00, 0.00, 0.00) strbnd (-19.677, 2.712, -49.283) (-19.677, 2.712, -49.283) ( 0.00, 0.01, 0.00) torsion ( -4.715, -4.753, 1.717) ( -4.715, -4.753, 1.717) ( 0.00, 0.00, 0.00) oop ( 1.678, 1.363, -0.227) ( 1.547, 1.286, -0.244) ( 7.81, 5.62, 0.39) vdw ( 16.770, -6.894, 15.374) ( 16.770, -6.894, 15.374) ( 0.00, 0.00, 0.00) electro ( 3.104, 0.438, -0.425) ( 3.104, 0.438, -0.425) ( 0.00, 0.00, 0.00) 17 ( 6.743, 4.053, 1.597) ( 6.735, 4.051, 1.597) ( 0.11, 0.06, 0.01) bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) torsion ( 6.362, 3.673, 0.946) ( 6.362, 3.673, 0.946) ( 0.00, 0.00, 0.00) oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) vdw ( 0.266, -0.515, 0.178) ( 0.266, -0.515, 0.178) ( 0.00, 0.00, 0.00) electro ( 0.782, -0.573, 1.246) ( 0.782, -0.573, 1.246) ( 0.00, 0.00, 0.00) 18 ( 0.217, 0.493, 0.221) ( 0.206, 0.487, 0.223) ( 0.23, 0.29, 0.04) bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) vdw ( -0.041, -0.120, 0.756) ( -0.041, -0.120, 0.756) ( 0.00, 0.00, 0.00) electro ( -0.054, 0.202, 1.184) ( -0.054, 0.202, 1.184) ( 0.00, 0.00, 0.00) 19 ( 6.062, 4.020, 0.420) ( 6.053, 4.016, 0.420) ( 0.14, 0.10, 0.01) bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) torsion ( 5.960, 3.686, 0.928) ( 5.960, 3.686, 0.928) ( 0.00, 0.00, 0.00) oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) vdw ( -0.311, 0.431, 0.320) ( -0.311, 0.431, 0.320) ( 0.00, 0.00, 0.00) electro ( -0.514, 0.997, 0.277) ( -0.514, 0.997, 0.277) ( 0.00, 0.00, 0.00) 20 ( -9.030, 34.851, 13.921) ( -9.116, 34.800, 13.911) ( 0.95, 0.14, 0.07) bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) angle ( 9.654, 33.423, 57.856) ( 9.654, 33.424, 57.857) ( 0.00, 0.00, 0.00) strbnd (-17.755, 3.018, -43.959) (-17.756, 3.018, -43.959) ( 0.00, 0.00, 0.00) torsion ( -3.486, -1.217, 1.481) ( -3.486, -1.216, 1.481) ( 0.01, 0.00, 0.00) oop ( 2.066, 0.765, -0.788) ( 1.980, 0.712, -0.799) ( 4.18, 4.07, 0.85) vdw ( -0.357, 1.042, 3.094) ( -0.357, 1.042, 3.094) ( 0.00, 0.00, 0.00) electro ( -0.217, -0.257, -4.695) ( -0.217, -0.257, -4.695) ( 0.00, 0.00, 0.00) 21 ( -0.495, -2.098, -0.326) ( -0.494, -2.097, -0.324) ( 0.07, 0.05, 0.08) bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) torsion ( -1.102, -0.113, -0.584) ( -1.102, -0.113, -0.584) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.270, 2.722, 2.692) ( 2.270, 2.722, 2.692) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-16.103, -22.396, 10.518) (-16.102, -22.395, 10.520) ( 0.01, 0.00, 0.02) bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) angle ( 7.017, 12.179, -2.583) ( 7.017, 12.179, -2.583) ( 0.00, 0.01, 0.01) strbnd (-24.373, -33.464, 12.861) (-24.373, -33.464, 12.861) ( 0.00, 0.00, 0.00) torsion ( 0.647, 0.118, -0.442) ( 0.647, 0.118, -0.442) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.452, -1.184, 0.469) ( 0.452, -1.184, 0.469) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-16.751, -24.319, -1.579) (-16.750, -24.317, -1.576) ( 0.01, 0.00, 0.15) bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) angle ( 9.129, 12.007, -0.266) ( 9.129, 12.007, -0.266) ( 0.00, 0.00, 0.00) strbnd (-25.517, -34.950, -1.720) (-25.517, -34.950, -1.720) ( 0.00, 0.00, 0.00) torsion ( -1.782, -0.524, -0.766) ( -1.782, -0.524, -0.766) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.264, -1.525, -0.325) ( 2.264, -1.525, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.015, 0.012, -0.005) ( 0.016, 0.015, -0.005) ( 0.00, 0.00, 0.00) bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.391, 1.319, 0.118) ( 1.391, 1.319, 0.118) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.020, 0.026, -0.001) ( 0.022, 0.027, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.363, 1.458, 0.117) ( 1.363, 1.458, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.026, 0.017, -0.033) ( 0.027, 0.018, -0.030) ( 0.00, 0.00, 0.01) bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.266, 1.548, -0.816) ( 2.266, 1.548, -0.816) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : fizgok.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : semdix.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) oop ( 0.198, -0.175, -0.000) ( 0.000, 0.000, 0.000) ( 3.92, 3.06, 0.00) vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) angle ( 7.295, 120.177, 129.586) ( 20.180, -3.487, 8.720) (176.64, 102.90, 93.27) strbnd (-14.765, -14.120, -27.929) (-14.765, -14.120, -27.929) ( 0.00, 0.00, 0.00) torsion ( -0.134, -0.002, -0.023) ( -0.134, -0.002, -0.023) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 1.487, 0.031, -0.630) ( 1.487, 0.034, -0.628) ( 0.03, 0.01, 0.11) bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) torsion ( 0.808, 0.281, -0.424) ( 0.808, 0.281, -0.424) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.315, 2.363, -3.639) ( -0.315, 2.363, -3.639) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 2.274, 1.301, 1.990) ( 2.275, 1.302, 1.993) ( 0.05, 0.06, 0.13) bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.06, 0.02, 0.17) angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) torsion ( 1.708, 1.558, 1.379) ( 1.708, 1.558, 1.379) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.052, 0.375, -0.040) ( -0.052, 0.375, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.287, 0.303, 1.097) ( -0.284, 0.304, 1.098) ( 0.09, 0.02, 0.07) bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) torsion ( -0.465, 0.501, 1.811) ( -0.465, 0.501, 1.811) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.602, 4.078, -3.744) ( 0.602, 4.078, -3.743) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 0.027, -0.048, -0.004) ( 0.028, -0.045, -0.003) ( 0.00, 0.01, 0.00) bond ( 0.677, -1.444, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.18, 0.00) angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.886, 2.671, 5.206) ( 1.886, 2.671, 5.206) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -0.020, -0.275, -1.782) ( -0.016, -0.275, -1.781) ( 0.01, 0.02, 0.05) bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.31, 0.00, 0.00) angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.196, 6.886, 3.148) ( 0.196, 6.887, 3.148) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.017, -0.035, 0.021) ( 0.018, -0.033, 0.022) ( 0.00, 0.01, 0.00) bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.01) angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.327, 2.468, 5.201) ( -0.327, 2.468, 5.201) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.020, 0.014, 0.024) ( 0.021, 0.016, 0.026) ( 0.00, 0.00, 0.00) bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.109, -0.174, 0.989) ( -0.109, -0.174, 0.989) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.006, -0.004) ( 0.002, -0.006, -0.003) ( 0.00, 0.00, 0.00) bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.136, 1.497, 4.705) ( 1.136, 1.497, 4.705) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.003, -0.001, -0.007) ( -0.002, 0.000, -0.004) ( 0.00, 0.00, 0.00) bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.140, 0.214, -2.244) ( -8.140, 0.214, -2.244) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.003, -0.001) ( -0.011, 0.001, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.20, 0.00) angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.546, -0.738, 2.827) ( -5.546, -0.738, 2.827) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.003, -0.025, -0.005) ( -0.002, -0.022, -0.004) ( 0.00, 0.01, 0.00) bond ( -0.112, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.071, -1.319, -1.693) ( -4.071, -1.319, -1.693) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.008, -0.012, -0.007) ( -0.007, -0.011, -0.004) ( 0.00, 0.00, 0.00) bond ( 0.110, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.185, -3.066, -1.377) ( -4.185, -3.066, -1.377) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.012, -0.006, 0.002) ( -0.009, -0.006, 0.002) ( 0.00, 0.00, 0.00) bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.490, -0.521, -0.624) ( -0.490, -0.521, -0.624) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 10 # gradients do not validate for molecule semdix.xyz ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : surdox02.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : valwou.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (347.774, -1073726.035, -747537.251) (-140482.021, 15067.863, 375601.540) (40494.63, 101.40, 150.25) bond (-140573.705, 15076.610, 375866.026) (-140573.252, 15076.921, 375867.166) ( 0.00, 0.00, 0.00) angle (-64.630, 3.260, 16.438) (-64.630, 3.260, 16.438) ( 0.00, 0.00, 0.00) strbnd (155.148, -11.408, -281.735) (155.148, -11.408, -281.735) ( 0.00, 0.00, 0.00) torsion ( -0.285, 0.214, -0.175) ( -0.285, 0.214, -0.175) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -27.934, -26.089) ( -0.002, -0.007, 0.009) (99.83, 99.98, 100.03) electro ( 0.679, 0.390, -0.483) ( 0.679, 0.390, -0.483) ( 0.00, 0.00, 0.00) 2 ( 41.928, 82.697, -72.334) ( 41.935, 82.700, -72.328) ( 0.02, 0.00, 0.01) bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) angle (-45.805, 72.063, 209.360) (-45.805, 72.065, 209.361) ( 0.00, 0.00, 0.00) strbnd ( 93.925, 12.594, -281.996) ( 93.926, 12.593, -281.996) ( 0.00, 0.01, 0.00) torsion ( 0.854, -0.338, -0.202) ( 0.854, -0.338, -0.202) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) 3 ( 0.433, -15.139, 3.665) ( 0.434, -15.137, 3.670) ( 0.04, 0.01, 0.12) bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.01, 0.05, 0.10) angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) torsion ( -0.646, 0.197, -0.229) ( -0.646, 0.197, -0.229) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.743, 1.442, -2.047) ( -2.743, 1.442, -2.047) ( 0.00, 0.00, 0.00) electro ( 12.063, -5.316, 8.802) ( 12.063, -5.316, 8.802) ( 0.00, 0.00, 0.00) 4 ( -3.887, -5.366, 4.973) ( -3.882, -5.365, 4.974) ( 0.15, 0.01, 0.02) bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.31, 0.00, 0.01) angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) torsion ( 0.120, 0.048, 0.587) ( 0.120, 0.048, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.065, 8.962, -10.226) ( -6.065, 8.962, -10.226) ( 0.00, 0.00, 0.00) electro ( 7.250, -2.679, 17.955) ( 7.250, -2.678, 17.955) ( 0.00, 0.00, 0.00) 5 (286979.241, 486699.853, -423074.385) (286979.814, 486700.764, -423073.601) ( 0.00, 0.00, 0.00) bond (287216.115, 487392.334, -423695.040) (287216.687, 487393.245, -423694.257) ( 0.00, 0.00, 0.00) angle ( 20.712, 39.190, -241.615) ( 20.713, 39.193, -241.613) ( 0.00, 0.01, 0.00) strbnd (-263.645, -722.844, 864.834) (-263.646, -722.848, 864.833) ( 0.00, 0.00, 0.00) torsion ( 0.128, -0.519, -1.142) ( 0.128, -0.519, -1.142) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) 6 ( 26.832, 288.156, -257.909) ( 26.836, 288.157, -257.909) ( 0.02, 0.00, 0.00) bond ( 1.492, -0.032, 0.116) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) angle ( 0.155, 3.898, -0.935) ( 0.155, 3.899, -0.935) ( 0.00, 0.03, 0.06) strbnd ( 27.124, 289.716, -259.052) ( 27.124, 289.715, -259.053) ( 0.00, 0.00, 0.00) torsion ( -0.062, 0.093, 0.822) ( -0.062, 0.093, 0.822) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) 7 (117.903, 229.558, -173.046) (117.905, 229.560, -173.043) ( 0.00, 0.00, 0.00) bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) angle (-24.949, -57.548, 37.491) (-24.948, -57.547, 37.491) ( 0.00, 0.00, 0.00) strbnd (148.533, 296.023, -208.690) (148.534, 296.022, -208.689) ( 0.00, 0.00, 0.00) torsion ( -0.264, 0.115, -0.213) ( -0.264, 0.115, -0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) 8 (160917.426, 742061.841, -687625.982) (160917.968, 742063.086, -687624.842) ( 0.00, 0.00, 0.00) bond (161227.268, 742483.807, -688401.698) (161227.811, 742485.051, -688400.556) ( 0.00, 0.00, 0.00) angle ( 19.881, 275.489, 54.642) ( 19.882, 275.492, 54.644) ( 0.01, 0.00, 0.00) strbnd (-303.592, -732.095, 750.882) (-303.595, -732.096, 750.879) ( 0.00, 0.00, 0.00) torsion ( 0.684, 0.345, 1.079) ( 0.684, 0.345, 1.079) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) 9 ( 6.059, 152.788, -37.859) ( 6.060, 152.791, -37.855) ( 0.02, 0.00, 0.01) bond ( 4.898, 2.109, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) angle ( 53.008, -276.332, -24.441) ( 53.007, -276.330, -24.441) ( 0.00, 0.00, 0.00) strbnd (-59.833, 443.469, -12.659) (-59.831, 443.469, -12.659) ( 0.00, 0.00, 0.00) torsion ( -0.709, 0.364, -0.205) ( -0.709, 0.364, -0.205) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -2.000, -26.102) ( -0.047, -0.116, 0.025) (95.82, 94.18, 100.10) electro ( 2.654, 1.360, 1.237) ( 2.654, 1.360, 1.237) ( 0.00, 0.00, 0.00) 10 (551.230, 86.180, -561.224) (551.229, 86.185, -561.228) ( 0.00, 0.00, 0.00) bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) angle (-12015518.642, -12015588.086, -12015519.663) ( -1.419, -70.863, -2.440) (100.00, 100.00, 100.00) strbnd ( 75.722, 271.483, -63.280) ( 75.722, 271.483, -63.280) ( 0.00, 0.00, 0.00) torsion ( -0.175, 0.113, -0.031) ( -0.175, 0.113, -0.031) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.007, 0.005, 0.018) ( -0.007, 0.005, 0.018) ( 0.00, 0.00, 0.00) electro ( 1.000, -0.888, -0.542) ( 1.000, -0.888, -0.542) ( 0.00, 0.00, 0.00) 11 (217.418, 340.580, -353.643) (217.424, 340.586, -353.639) ( 0.00, 0.00, 0.00) bond ( 1.773, 2.387, -5.001) ( 1.776, 2.390, -4.997) ( 0.17, 0.13, 0.06) angle ( 23.219, -132.141, 58.806) ( 23.222, -132.138, 58.810) ( 0.01, 0.00, 0.01) strbnd (198.974, 489.081, -407.429) (198.973, 489.081, -407.432) ( 0.00, 0.00, 0.00) torsion ( 0.219, -0.022, -0.188) ( 0.219, -0.021, -0.188) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 12 ( -0.371, 1.846, 2.314) ( -0.365, 1.852, 2.318) ( 0.22, 0.34, 0.18) bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) torsion ( 0.587, -0.155, -0.852) ( 0.587, -0.155, -0.852) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -8.466, -6.866, 4.327) ( -8.466, -6.866, 4.327) ( 0.00, 0.00, 0.00) electro ( -0.008, 4.230, -3.551) ( -0.008, 4.230, -3.551) ( 0.00, 0.00, 0.00) 13 ( 0.056, 0.067, 0.042) ( 0.061, 0.073, 0.048) ( 0.03, 0.04, 0.02) bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.37, 0.15, 0.04) angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.270, -2.767, 10.903) ( -1.270, -2.767, 10.903) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 1.399, 6.760, 1.519) ( 1.405, 6.764, 1.525) ( 0.46, 0.06, 0.41) bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) torsion ( -0.359, -0.601, 0.910) ( -0.359, -0.601, 0.910) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.302, 7.315, -2.058) ( -4.302, 7.315, -2.058) ( 0.00, 0.00, 0.01) electro ( -5.406, 7.757, -11.009) ( -5.406, 7.757, -11.009) ( 0.00, 0.00, 0.00) 15 ( 0.104, 0.048, 0.032) ( 0.109, 0.054, 0.038) ( 0.06, 0.03, 0.02) bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.258, 11.689, 0.842) ( 1.258, 11.689, 0.842) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 5.307, 2.200, -0.453) ( 5.312, 2.206, -0.447) ( 0.08, 0.29, 0.28) bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.04) angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) torsion ( -0.617, 0.758, 0.147) ( -0.617, 0.758, 0.147) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.864, -7.283, -8.807) ( 3.864, -7.283, -8.807) ( 0.00, 0.00, 0.00) electro ( -2.596, 5.226, -3.979) ( -2.596, 5.226, -3.979) ( 0.00, 0.00, 0.00) 17 ( 0.158, 0.014, -0.017) ( 0.164, 0.019, -0.012) ( 0.09, 0.01, 0.01) bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.998, -3.170, -1.845) ( 10.999, -3.170, -1.845) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 0.026, 0.044, 0.073) ( 0.032, 0.049, 0.078) ( 0.02, 0.02, 0.04) bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.05, 0.10, 0.05) angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 12.034, 5.846, 10.972) ( 12.034, 5.846, 10.972) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.824, -0.205, -2.495) ( -0.823, -0.202, -2.494) ( 0.06, 0.07, 0.04) bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.056, -1.996, 2.604) ( -2.056, -1.996, 2.604) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -2.833, -0.250, -4.729) ( -2.830, -0.249, -4.728) ( 0.10, 0.03, 0.02) bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.04, 0.01) angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.754, -1.856, 2.071) ( -2.754, -1.856, 2.071) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.041, -0.047, 0.035) ( 0.042, -0.045, 0.036) ( 0.00, 0.01, 0.00) bond ( -1.200, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.11, 0.06) angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.175, -0.716, 3.222) ( -0.175, -0.716, 3.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.003, 0.010, 0.028) ( 0.004, 0.012, 0.031) ( 0.00, 0.00, 0.01) bond ( 1.021, -1.245, -1.972) ( 1.022, -1.244, -1.970) ( 0.06, 0.07, 0.10) angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.293, -0.868, 2.781) ( 0.293, -0.868, 2.781) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.812, -3.339, -1.364) ( -2.809, -3.338, -1.363) ( 0.11, 0.03, 0.07) bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.14, 0.04, 0.01) angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.654, 1.519, 1.812) ( 1.654, 1.519, 1.812) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.201, -0.295, -0.157) ( -0.200, -0.294, -0.153) ( 0.02, 0.03, 0.05) bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.01, 0.15) angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.122, 3.768, 3.930) ( 3.122, 3.768, 3.930) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.001, 0.010, -0.001) ( 0.003, 0.012, 0.000) ( 0.00, 0.00, 0.00) bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.05) angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.304, 2.769, 0.813) ( 0.304, 2.769, 0.813) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.008, 0.017, 0.022) ( 0.009, 0.019, 0.024) ( 0.00, 0.00, 0.00) bond ( 1.332, -1.439, -1.930) ( 1.333, -1.438, -1.928) ( 0.07, 0.07, 0.09) angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.581, 3.259, 0.491) ( 0.581, 3.259, 0.491) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -2.968, -0.236, -1.152) ( -2.967, -0.235, -1.149) ( 0.03, 0.02, 0.27) bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.01, 0.15) angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.213, -2.289, -2.804) ( 3.213, -2.289, -2.804) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -2.246, -0.348, -0.479) ( -2.245, -0.344, -0.479) ( 0.04, 0.12, 0.04) bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.770, -2.643, -2.145) ( 2.770, -2.643, -2.145) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.005, 0.010, 0.014) ( 0.007, 0.012, 0.015) ( 0.00, 0.00, 0.00) bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.11, 0.06) angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.909, -0.318, -0.501) ( 2.909, -0.318, -0.501) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.018, -0.015, 0.030) ( -0.016, -0.013, 0.032) ( 0.00, 0.00, 0.00) bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.09, 0.08, 0.07) angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.065, -0.725, -0.268) ( 3.065, -0.725, -0.268) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.014, 0.002, 0.011) ( 0.016, 0.003, 0.013) ( 0.00, 0.00, 0.00) bond ( -0.897, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.14, 0.01, 0.11) angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.949, 0.458, 0.868) ( 0.949, 0.458, 0.868) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 14 # gradients do not validate for molecule valwou.xyz ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : vuwxug.xyz ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) ok 16 # gradients Start 215: pytest_sym 208/229 Test #214: pytest_babel ..................... Passed 91.13 sec Start 216: pytest_smartssym 209/229 Test #216: pytest_smartssym ................. Passed 30.02 sec Start 217: pytest_fastsearch 210/229 Test #217: pytest_fastsearch ................ Passed 5.32 sec Start 218: pytest_distgeom 211/229 Test #179: test_ffmmff94_1 ..................***Failed Error regular expression found in output. Regex=[not ok]310.24 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.088, -43.878, -2145.042) (519.076, 72.304, 2193.312) (4577.47, 264.78, 202.25) bond (486.833, 79.202, 2150.494) (486.847, 79.219, 2150.535) ( 0.00, 0.02, 0.00) angle ( 25.153, -22.089, 50.816) ( 25.154, -22.089, 50.816) ( 0.00, 0.00, 0.00) strbnd ( 2.946, 4.640, -16.734) ( 2.946, 4.640, -16.734) ( 0.00, 0.00, 0.00) torsion (-732696.527, -732690.702, -732693.073) ( -0.425, 5.400, 3.029) (100.00, 100.00, 100.00) oop ( 0.187, 1.452, 0.904) ( 0.139, 1.425, 0.874) ( 0.89, 1.82, 2.67) vdw ( 0.068, 0.005, -0.059) ( 0.068, 0.005, -0.059) ( 0.00, 0.00, 0.00) electro ( 1.808, 0.815, -1.511) ( 1.808, 0.815, -1.511) ( 0.00, 0.00, 0.00) 7 (-15277.353, -11772.159, -69625.131) (-15277.220, -11772.035, -69624.589) ( 0.00, 0.00, 0.00) bond (-15285.311, -11783.990, -69621.065) (-15285.178, -11783.866, -69620.523) ( 0.00, 0.00, 0.00) angle ( 8.261, 12.673, -3.959) ( 8.261, 12.673, -3.959) ( 0.00, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) not ok 4 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw ( -1.120, -2.000, -59.171) ( 0.006, -0.007, 0.000) (100.52, 99.63, 100.00) electro ( -0.108, -0.006, -0.055) ( -0.108, -0.006, -0.055) ( 0.00, 0.00, 0.00) 2 (20346.490, 973468.490, -38919.751) (20346.445, 973470.854, -38920.288) ( 0.00, 0.00, 0.00) bond (20259.619, 973153.532, -39047.733) (20260.235, 973155.819, -39047.119) ( 0.00, 0.00, 0.00) angle (169.288, 163.246, -32.716) (169.289, 163.247, -32.716) ( 0.00, 0.00, 0.00) strbnd (-73.907, 141.376, 160.856) (-73.908, 141.376, 160.857) ( 0.00, 0.00, 0.00) torsion ( -2.530, -0.324, -8.423) ( -2.530, -0.324, -8.422) ( 0.02, 0.00, 0.00) oop ( 1.293, -0.486, 4.039) ( 0.633, -0.410, 2.886) (51.01, 3.69, 28.53) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 (-37.142, -329.346, 17.457) (-37.127, -329.379, 17.574) ( 0.04, 0.01, 0.67) bond ( -6.461, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.07, 0.03, 0.01) angle ( 3.793, -39.878, 4.328) ( 3.795, -39.876, 4.329) ( 0.04, 0.00, 0.00) strbnd (-32.601, -284.640, 11.648) (-32.601, -284.640, 11.648) ( 0.00, 0.00, 0.00) torsion ( 0.581, -2.468, 9.251) ( 0.581, -2.468, 9.252) ( 0.00, 0.01, 0.01) oop ( -0.133, 0.144, -1.664) ( -0.124, 0.105, -1.549) ( 0.12, 0.57, 6.90) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 (-12.324, 0.313, 2.202) (-12.320, 0.525, 2.071) ( 0.04, 6.64, 5.94) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.19, 0.06) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.144, 2.224, -1.213) ( -0.144, 2.224, -1.212) ( 0.00, 0.01, 0.10) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( -4.069, -2.064, -4.072) ( -4.069, -2.064, -4.072) ( 0.00, 0.00, 0.00) electro ( 2.860, 0.931, 1.223) ( 2.860, 0.931, 1.223) ( 0.00, 0.00, 0.00) 5 (-38.998, -422.055, -18.783) (-39.009, -421.977, -18.987) ( 0.03, 0.02, 1.09) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( -0.092, -52.201, -3.560) ( -0.091, -52.200, -3.560) ( 0.02, 0.00, 0.01) strbnd (-34.966, -371.248, -12.528) (-34.966, -371.248, -12.527) ( 0.00, 0.00, 0.00) torsion ( -0.385, 0.948, -5.775) ( -0.385, 0.948, -5.774) ( 0.00, 0.02, 0.02) oop ( 0.190, -0.431, 1.969) ( 0.172, -0.360, 1.763) ( 0.34, 3.09, 10.46) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro (-4998.300, 0.460, -0.319) ( 1.700, 0.460, -0.319) (100.03, 0.00, 0.00) 6 (63885.451, 2434074.418, 109574.076) (63886.302, 2434078.507, 109576.644) ( 0.00, 0.00, 0.00) bond (63556.892, 2433758.895, 109604.088) (63558.087, 2433763.105, 109605.283) ( 0.00, 0.00, 0.00) angle ( 58.452, 35.990, -42.303) ( 58.452, 35.991, -42.303) ( 0.00, 0.00, 0.00) strbnd (272.701, 290.762, 18.171) (272.701, 290.761, 18.170) ( 0.00, 0.00, 0.01) torsion ( 5.219, 0.191, 1.865) ( 5.219, 0.191, 1.865) ( 0.01, 0.00, 0.02) oop ( 0.319, 0.563, -4.035) ( -0.025, 0.442, -2.660) (10.96, 6.85, 34.08) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -1.640, -1.072, -2.584) ( -1.661, -1.914, -1.925) ( 1.27, 78.55, 25.50) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.671, 5.496, -2.753) ( -1.671, 5.496, -2.753) ( 0.01, 0.00, 0.00) electro ( -7.348, -1.206, 0.459) ( -7.348, -1.206, 0.459) ( 0.00, 0.00, 0.00) 8 ( -1.137, 5.123, 9.978) ( -1.116, 6.015, 9.596) ( 1.88, 17.42, 3.82) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.270, -5.384, 2.004) ( 4.270, -5.384, 2.003) ( 0.00, 0.00, 0.00) electro ( 0.618, -3.031, 0.873) ( 0.618, -3.031, 0.873) ( 0.00, 0.00, 0.00) 9 ( 1.733, -4.364, -7.908) ( 1.750, -4.645, -7.745) ( 0.96, 6.46, 2.05) bond ( 6.676, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.02, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -1.408, 0.055, -175.116) (-105.679, -11.756, -101.239) (7406.12, 64.96, 42.19) torsion ( 0.228, 1.677, 2.170) ( 0.228, 1.677, 2.170) ( 0.00, 0.00, 0.00) oop ( -1.763, -7.356, -2.212) ( -0.667, -2.174, 0.745) (62.17, 70.44, 133.69) vdw (-14342.597, -1538.448, -28421.273) (-14342.590, -1538.368, -28420.301) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.050, 42.795) ( -7.359, 32.657, 42.795) ( 0.00, 163.54, 0.00) 10 (-45.875, 81.391, -115.785) (-43.958, 91.663, -110.215) ( 4.18, 12.62, 4.81) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.05, 0.02, 0.01) angle (-18.247, 13.119, -37.409) (-18.245, 13.121, -37.409) ( 0.01, 0.01, 0.00) strbnd (-41.872, 55.412, -91.636) (-41.872, 55.410, -91.637) ( 0.00, 0.00, 0.00) torsion ( 3.489, 5.715, 16.285) ( 3.490, 5.716, 16.285) ( 0.00, 0.00, 0.00) oop ( -1.615, -16.947, -0.260) ( 0.296, -6.680, 5.308) (118.34, 60.58, 144.96) vdw ( 3.422, 0.682, 1.760) ( 3.422, 0.683, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.749, -0.511, -0.640) ( -0.749, -0.511, -0.640) ( 0.00, 0.00, 0.00) 11 ( -5.845, -1.806, -0.596) ( -5.838, -1.645, -0.050) ( 0.12, 8.90, 32.61) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 0.354, -2.257, -5.910) ( 0.354, -2.257, -5.909) ( 0.00, 0.00, 0.01) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -1.749, -4.577, -0.728) ( -1.749, -4.577, -0.728) ( 0.01, 0.00, 0.00) electro ( 1.031, -1.237, -0.573) ( 1.031, -1.237, -0.573) ( 0.00, 0.00, 0.00) 12 ( 0.458, -0.084, -0.311) ( 0.464, -0.116, -0.436) ( 0.27, 0.27, 3.88) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.631, -2.460, 0.736) ( -1.631, -2.460, 0.736) ( 0.00, 0.00, 0.00) electro ( 0.626, 0.175, 0.064) ( 0.626, 0.175, 0.064) ( 0.00, 0.00, 0.00) 13 ( -3.979, 5.370, -0.125) ( -3.975, 5.386, -0.068) ( 0.10, 0.30, 0.72) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.45, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.067, 9.876, 1.543) (-11.067, 9.876, 1.543) ( 0.00, 0.00, 0.00) electro ( -3.414, 0.594, -0.768) ( -3.414, 0.594, -0.768) ( 0.00, 0.00, 0.00) 14 ( 6.705, -4.367, 4.211) ( 6.714, -4.350, 4.240) ( 0.13, 0.39, 0.69) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.05, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( 0.677, -0.087, 4.709) ( 0.677, -0.087, 4.710) ( 0.00, 0.00, 0.03) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.273, 2.674, 0.550) ( 2.273, 2.674, 0.550) ( 0.00, 0.00, 0.00) electro ( -0.002, -0.119, -0.262) ( -0.002, -0.119, -0.262) ( 0.00, 0.00, 0.00) 15 ( -4.888, 0.238, -0.800) ( -4.839, 0.241, -0.503) ( 1.01, 0.06, 23.76) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.05, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.398, 9.226, 0.817) ( 0.398, 9.227, 0.817) ( 0.00, 0.00, 0.00) electro ( 0.215, -0.347, 0.121) ( 0.215, -0.347, 0.121) ( 0.00, 0.00, 0.00) 16 ( -0.456, 1.290, 1.360) ( -0.463, 1.300, 1.227) ( 0.32, 0.79, 9.82) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.478, 2.911, 2.875) (-10.478, 2.911, 2.875) ( 0.00, 0.01, 0.00) electro ( -0.492, 1.139, -0.655) ( -0.492, 1.139, -0.655) ( 0.00, 0.00, 0.00) 17 ( -0.574, 0.889, 1.268) ( -0.566, 0.895, 1.272) ( 0.44, 0.54, 0.38) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.493, -6.017, 0.932) (-14.493, -6.017, 0.932) ( 0.00, 0.00, 0.00) electro ( -0.249, 0.234, -0.282) ( -0.249, 0.234, -0.282) ( 0.00, 0.00, 0.00) 18 ( -0.904, 0.386, 0.691) ( -0.900, 0.396, 0.665) ( 0.36, 0.39, 1.78) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.02) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.484, -11.788, -0.892) ( -1.484, -11.788, -0.892) ( 0.00, 0.00, 0.00) electro ( -0.294, 1.027, -0.017) ( -0.294, 1.027, -0.017) ( 0.00, 0.00, 0.00) 19 ( -0.964, 0.132, -0.098) ( -0.954, 0.136, -0.066) ( 0.97, 0.05, 0.31) bond ( -3.439, 12.609, 1.190) ( -3.434, 12.614, 1.190) ( 0.16, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.130, -8.504, -1.966) ( 11.130, -8.504, -1.966) ( 0.00, 0.00, 0.00) electro ( -0.751, -0.278, -0.064) ( -0.751, -0.278, -0.064) ( 0.00, 0.00, 0.00) 20 ( -0.784, 0.249, -0.172) ( -0.788, 0.256, -0.243) ( 0.34, 0.18, 1.22) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.02) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.272, -7.216, -2.097) ( 11.272, -7.216, -2.097) ( 0.00, 0.00, 0.00) electro ( -0.983, -0.098, -0.036) ( -0.983, -0.098, -0.036) ( 0.00, 0.00, 0.00) 21 ( 1.008, 1.428, -1.031) ( 1.018, 1.359, -1.267) ( 1.04, 4.85, 22.92) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.696, 2.282, -0.924) ( -0.696, 2.282, -0.924) ( 0.00, 0.00, 0.00) electro ( 0.336, 1.583, -0.667) ( 0.336, 1.583, -0.667) ( 0.00, 0.00, 0.00) 22 ( -0.597, -2.196, 1.427) ( -0.591, -2.191, 1.432) ( 0.32, 0.26, 0.38) bond ( -1.000, -2.333, -inf) (-3517029359.480, -250877.520, -1626014.083) (351702935847.96, 10751793.73, nan) angle ( -0.678, -1.554, 0.261) ( -0.678, -1.554, 0.261) ( 0.00, 0.00, 0.00) strbnd (494.320, -15.747, -24.262) (494.320, -15.747, -24.262) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.005, 0.019) ( -0.000, 0.005, 0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-5261.947, -5400.807, -5405.744) ( 0.001, 93646.859, 90965.808) (100.00, 1833.94, 1782.76) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.480, -958695906.280, -1482472844.940) (4775262.011, 598584.513, -395866.286) (229355857.45, 100.06, 99.97) bond (4776833.590, 596787.230, -395687.318) (4776843.191, 596790.138, -395684.468) ( 0.00, 0.00, 0.00) angle ( 36.251, -8.982, 4.413) ( 36.251, -8.982, 4.413) ( 0.00, 0.00, 0.00) strbnd (-482.578, -29.145, 27.970) (-482.578, -29.146, 27.969) ( 0.00, 0.00, 0.00) torsion ( -0.006, 0.248, -0.125) ( -0.006, 0.248, -0.125) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-1134.855, 1832.219, -214.068) (-1134.846, 1832.256, -214.074) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -1.400, 3.118, -1.326) ( -1.396, 3.123, -1.324) ( 0.31, 0.14, 0.15) bond ( -0.866, -18.508, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.11) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( -0.106, -1.770, -0.017) ( -0.106, -1.770, -0.017) ( 0.00, 0.01, 0.00) electro ( 5.013, 1.093, 1.089) ( 5.013, 1.093, 1.089) ( 0.00, 0.00, 0.00) 25 ( 0.032, -0.136, -0.156) ( 0.036, -0.131, -0.150) ( 0.01, 0.07, 0.10) bond ( -3.869, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.08, 0.03, 0.40) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.270, 9.042, -0.843) ( 7.270, 9.042, -0.843) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.000, 0.136, 0.000) ( 0.299, 0.142, 0.006) ( 0.00, 0.08, 0.00) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.07, 0.03, 0.42) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.514, -1.389, 0.277) ( -0.514, -1.389, 0.277) ( 0.01, 0.00, 0.00) electro ( 3.620, -0.079, 0.578) ( 3.620, -0.079, 0.578) ( 0.00, 0.00, 0.00) 27 ( -0.126, 0.197, 0.315) ( -0.121, 0.203, 0.322) ( 0.07, 0.12, 0.22) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.29, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-22626.008, -22675.563, -23711.067) ( 0.001, 26566.787, -8577.094) (100.00, 217.16, 63.83) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-8122223.076, 5138183.576, -48609.960) (-8122215.381, 5138188.383, -48607.078) ( 0.00, 0.00, 0.01) bond (-8123055.866, 5138577.265, -48751.643) (-8123048.172, 5138582.070, -48748.764) ( 0.00, 0.00, 0.01) angle (-75.527, 59.599, 55.910) (-75.525, 59.600, 55.911) ( 0.00, 0.00, 0.00) strbnd (900.513, -452.449, 85.102) (900.511, -452.451, 85.104) ( 0.00, 0.00, 0.00) torsion ( -0.780, -1.045, 2.995) ( -0.780, -1.045, 2.995) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.683, -1.579, 0.134) ( -1.683, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.267, 1.788, -2.458) ( 10.267, 1.788, -2.458) ( 0.00, 0.00, 0.00) 29 (-179.785, 88.057, -259.075) (-179.874, 88.195, -259.003) ( 0.05, 0.16, 0.03) bond ( -3.266, 7.248, 5.606) ( -3.264, 7.254, 5.609) ( 0.06, 0.08, 0.06) angle (-14.423, 2.450, -31.162) (-14.422, 2.451, -31.160) ( 0.01, 0.05, 0.01) strbnd (-166.648, 78.309, -229.573) (-166.649, 78.307, -229.572) ( 0.00, 0.00, 0.00) torsion ( -0.381, 1.010, -1.575) ( -0.381, 1.010, -1.575) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.899, -0.356, -3.193) ( 3.899, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.119, 0.661, 1.451) ( 0.119, 0.661, 1.451) ( 0.00, 0.00, 0.00) 30 ( -0.802, 1.690, 0.036) ( -0.084, 0.767, -0.427) (57.52, 54.60, 1.66) bond ( -1.273, -3.809, 6.038) ( -1.269, -3.807, 6.047) ( 0.26, 0.04, 0.15) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.246, 0.346, 0.261) ( -0.246, 0.346, 0.261) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.876, -1.165, -6.750) ( 6.876, -1.165, -6.750) ( 0.00, 0.00, 0.00) electro ( -2.280, -0.962, -4.230) ( -2.280, -0.962, -4.230) ( 0.00, 0.00, 0.00) 31 ( 0.530, -1.502, -0.897) ( 0.216, -1.096, -0.685) (16.67, 27.04, 19.04) bond ( 0.060, 0.328, -0.548) ( 0.058, 0.330, -0.546) ( 0.01, 0.06, 0.12) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.692, 3.031, -1.121) ( 3.692, 3.031, -1.121) ( 0.00, 0.00, 0.00) electro ( -2.439, -0.660, 1.798) ( -2.439, -0.660, 1.798) ( 0.00, 0.00, 0.00) 32 ( -1.174, 1.159, 0.262) ( -1.472, 1.550, 0.467) (25.39, 33.66, 5.38) bond ( -3.496, -0.110, -5.186) ( -3.493, -0.110, -5.181) ( 0.07, 0.01, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.977, 2.404, -1.524) ( 8.978, 2.404, -1.524) ( 0.00, 0.00, 0.00) electro ( -8.612, 0.598, 6.229) ( -8.612, 0.598, 6.229) ( 0.00, 0.00, 0.00) 33 (-122.517, 86.954, -6.020) (-122.519, 86.959, -6.016) ( 0.00, 0.01, 0.06) bond ( -0.018, -1.675, -1.612) ( -0.019, -1.671, -1.608) ( 0.00, 0.21, 0.29) angle ( 80.478, -40.198, 31.393) ( 80.479, -40.198, 31.395) ( 0.00, 0.00, 0.00) strbnd ( inf, inf, inf) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 13.745, 3.046, -11.261) ( nan, nan, nan) angle ( 6.629, -3.882, -4.590) ( 6.630, -3.882, -4.589) ( 0.01, 0.01, 0.02) strbnd ( -nan, -nan, -nan) (-209.587, 144.632, 72.343) ( nan, nan, nan) torsion ( -0.410, 0.087, 0.128) ( -0.410, 0.087, 0.128) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.277, 2.919, 6.683) ( nan, nan, nan) ( nan, nan, nan) electro (-28.040, 0.694, 5.120) (-28.040, 0.694, 5.120) ( 0.00, 0.00, 0.00) 35 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (390931.533, 1780447.734, -22619.765) ( nan, nan, nan) angle (-67.863, 14.967, 5.252) (-67.863, 14.967, 5.251) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 91.413, -176.975, -9.652) ( nan, nan, nan) torsion ( -2.159, 0.483, 0.682) ( -2.159, 0.483, 0.682) ( 0.00, 0.00, 0.00) oop ( 0.045, -0.010, -0.003) ( 0.044, -0.010, -0.003) ( 0.00, 0.00, 0.00) vdw ( -6.800, -9.818, 0.409) ( nan, nan, nan) ( nan, nan, nan) electro ( 1.751, 4.927, -0.130) ( 1.751, 4.927, -0.130) ( 0.00, 0.00, 0.00) 36 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.009, -1.855, -0.710) ( nan, nan, nan) angle (-138.240, -115.601, 105.525) (-138.239, -115.602, 105.524) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (117.788, 171.155, -91.768) ( nan, nan, nan) torsion ( -0.543, -0.042, -0.662) ( -0.543, -0.042, -0.662) ( 0.00, 0.00, 0.01) oop ( -1.345, 0.383, -2.911) ( -0.584, 0.340, -1.719) (56.56, 1.63, 40.95) vdw (7321.421, 8792.483, 25706.616) ( nan, nan, nan) ( nan, nan, nan) electro (-14.933, -16.834, -49.533) (-14.932, -16.834, -49.533) ( 0.00, 0.00, 0.00) 37 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.064, -1.702, -0.491) ( nan, nan, nan) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 0.823, 1.075, 0.277) ( nan, nan, nan) torsion ( -0.235, 1.152, -3.484) ( -0.235, 1.152, -3.483) ( 0.00, 0.00, 0.01) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -1.135, 2.111, 0.753) ( nan, nan, nan) ( nan, nan, nan) electro ( -5.315, 0.788, -1.191) ( -5.315, 0.788, -1.191) ( 0.00, 0.00, 0.00) 38 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.609, 1.156, 0.432) ( nan, nan, nan) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 0.292, -0.874, -0.249) ( nan, nan, nan) torsion ( 0.329, -0.829, 2.686) ( 0.329, -0.829, 2.686) ( 0.00, 0.00, 0.01) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -1.088, -1.996, -0.608) ( nan, nan, nan) ( nan, nan, nan) electro ( -1.550, 0.343, -0.266) ( -1.550, 0.343, -0.266) ( 0.00, 0.00, 0.00) 39 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.162, 1.769, 0.453) ( nan, nan, nan) angle (-20.062, 14.667, -5.818) (-20.061, 14.667, -5.818) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-219.296, 183.535, -67.180) ( nan, nan, nan) torsion ( -1.008, 0.152, 1.995) ( -1.008, 0.152, 1.995) ( 0.00, 0.00, 0.00) oop ( -0.445, -0.351, 2.516) ( -0.108, -0.266, 1.316) (15.04, 3.00, 47.68) vdw ( -0.425, -0.597, -0.160) ( nan, nan, nan) ( nan, nan, nan) electro ( -1.029, 0.970, 0.044) ( -1.029, 0.970, 0.044) ( 0.00, 0.00, 0.00) 40 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 75945.319, -375355973.672) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -3.029, 14971.836) ( 0.000, 0.000, 14969.832) ( 0.00, 100.00, 0.01) 41 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.748, -1.006, 0.287) ( nan, nan, nan) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( -nan, -nan, -nan) ( 0.646, 0.352, -0.007) ( nan, nan, nan) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.901, -0.092, 2.547) ( nan, nan, nan) ( nan, nan, nan) electro ( -1.223, -1.139, 0.163) ( -1.223, -1.139, 0.163) ( 0.00, 0.00, 0.00) 42 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.372, 0.918, 0.310) ( nan, nan, nan) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -1.480, 0.664, 0.304) ( nan, nan, nan) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.727, -6.629, 2.401) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.224, 0.888, -1.394) ( -0.224, 0.888, -1.394) ( 0.00, 0.00, 0.00) 43 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.873, 0.804, -0.109) ( nan, nan, nan) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -nan, -nan, -nan) ( -1.440, -0.145, 0.136) ( nan, nan, nan) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.749, -0.357, 0.004) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.657, 0.007, -0.114) ( -0.657, 0.007, -0.114) ( 0.00, 0.00, 0.00) 44 ( 7.960, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-398161.197, -497676.465, 12256.500) ( nan, nan, nan) angle (-22.935, 18.377, 1.139) (-22.935, 18.377, 1.139) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 53.510, 66.505, 1.107) ( nan, nan, nan) torsion ( 0.051, -0.023, 0.700) ( 0.051, -0.023, 0.700) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.003, 0.071) ( 0.004, -0.002, 0.034) ( 0.00, 0.00, 0.26) vdw (-9191.232, -28834.355, 7330.604) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.575, -5.077, -1.039) ( -0.575, -5.077, -1.039) ( 0.00, 0.00, 0.00) 45 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -2.024, 1.474, 0.312) ( nan, nan, nan) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( -nan, -nan, -nan) ( 0.669, 0.039, -0.071) ( nan, nan, nan) torsion ( 0.028, -0.039, 0.366) ( 0.028, -0.039, 0.366) ( 0.00, 0.00, 0.01) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.088, -0.887, -0.070) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.481, -0.922, -0.120) ( -0.481, -0.922, -0.120) ( 0.00, 0.00, 0.00) 46 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.545, -0.547, 0.145) ( nan, nan, nan) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 2.263, 1.431, -0.188) ( nan, nan, nan) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.384, -10.493, -1.864) ( nan, nan, nan) ( nan, nan, nan) electro ( -2.026, -0.196, -0.226) ( -2.026, -0.196, -0.226) ( 0.00, 0.00, 0.00) 47 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 2.066, 0.651, 4.280) ( nan, nan, nan) angle (108.836, -33.493, -47.440) (108.836, -33.492, -47.439) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-302.924, 174.920, 104.534) ( nan, nan, nan) torsion ( -0.555, -1.212, 0.452) ( -0.555, -1.212, 0.452) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.302, 0.037, -1.857) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-415288.644, 690746.651, 13322.336) ( nan, nan, nan) angle (-81.949, -49.249, -1.033) (-81.949, -49.249, -1.034) ( 0.00, 0.00, 0.02) strbnd ( -nan, -nan, -nan) (110.804, -18.579, -1.301) ( nan, nan, nan) torsion ( 0.069, 0.038, 0.173) ( 0.069, 0.038, 0.173) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.140, 5.072, 0.545) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-636152.742, 747044.976, -129451.684) ( nan, nan, nan) angle ( 0.002, 15.508, 89.487) ( 0.002, 15.508, 89.487) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 47.073, -69.624, -72.045) ( nan, nan, nan) torsion ( -0.094, -0.082, -0.012) ( -0.094, -0.082, -0.012) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.913, 1.673, 1.180) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-382096.418, 404225.010, 21565.851) ( nan, nan, nan) angle ( 51.066, 47.871, 7.488) ( 51.066, 47.871, 7.488) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 9.629, -93.764, -10.331) ( nan, nan, nan) torsion ( -0.725, -0.711, 0.486) ( -0.725, -0.711, 0.486) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.667, -0.063, 1.179) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-1635166.494, -129045.284, 263784.571) ( nan, nan, nan) angle ( -8.612, -12.136, -59.325) ( -8.612, -12.136, -59.325) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 81.563, 22.290, 43.196) ( nan, nan, nan) torsion ( 0.045, 0.762, 0.653) ( 0.045, 0.762, 0.653) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.148, 6.757, -3.276) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-1083253.652, -263393.867, 137263.208) ( nan, nan, nan) angle (-23.107, 81.436, -26.086) (-23.107, 81.436, -26.086) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 92.950, -58.083, 15.473) ( nan, nan, nan) torsion ( -0.028, -0.113, -0.441) ( -0.028, -0.113, -0.441) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.823, 0.716, -0.845) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-1525891.785, -207294.775, -38794.119) ( nan, nan, nan) angle ( -4.796, 22.297, 69.507) ( -4.796, 22.297, 69.507) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 77.889, -7.736, -65.031) ( nan, nan, nan) torsion ( -0.006, 0.063, -0.101) ( -0.006, 0.063, -0.101) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.849, 4.643, -0.412) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.044, 0.449, -1.019) ( nan, nan, nan) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -0.688, -1.108, -0.508) ( nan, nan, nan) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.125, -1.895, -0.415) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.004, -0.056, -0.056) ( nan, nan, nan) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( -0.720, -1.271, 0.377) ( nan, nan, nan) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.731, -0.053, 1.600) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.177, 1.777, -3.216) ( nan, nan, nan) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -nan, -nan, -nan) ( -0.304, 0.067, 1.171) ( nan, nan, nan) torsion ( -0.722, -0.481, -0.305) ( -0.722, -0.481, -0.305) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.767, 17.554, 231.986) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.135, 2.009, 2.147) ( nan, nan, nan) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -nan, -nan, -nan) ( -0.177, -0.030, -0.939) ( nan, nan, nan) torsion ( -0.491, -1.196, 1.088) ( -0.491, -1.196, 1.088) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (4827.290, -5024.132, -20812.403) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.040, -1.499, 1.930) ( nan, nan, nan) angle ( 75.166, -35.381, -25.913) ( 75.167, -35.381, -25.913) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.200, 0.028, 0.026) ( 0.200, 0.028, 0.026) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.623, 0.643, -2.641) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-8458773.881, 6916159.036, -539362.878) ( nan, nan, nan) angle (-24.507, -26.841, 40.163) (-24.507, -26.841, 40.163) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 94.660, 5.217, -66.567) ( nan, nan, nan) torsion ( 0.458, 0.637, 0.973) ( 0.458, 0.637, 0.973) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.641, -3.197, -0.100) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-8327556.532, 6681010.118, 624517.394) ( nan, nan, nan) angle (-19.108, -19.428, -46.944) (-19.108, -19.428, -46.944) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 85.774, -6.849, 77.880) ( nan, nan, nan) torsion ( -0.157, -0.180, -0.166) ( -0.157, -0.180, -0.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.258, -2.066, -0.720) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.133, -2.001, 0.581) ( nan, nan, nan) angle (124.857, 1.008, -25.069) (124.858, 1.008, -25.069) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-444.869, 4.259, 81.778) ( nan, nan, nan) torsion ( 0.603, -0.054, -0.322) ( 0.603, -0.054, -0.322) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.595, 2.615, 0.905) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.580, 1.891, -0.905) ( nan, nan, nan) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -nan, -nan, -nan) ( -0.325, 0.488, 0.279) ( nan, nan, nan) torsion ( 0.920, 0.562, 0.585) ( 0.920, 0.562, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.028, -3.240, -1.832) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.610, 0.315, 1.636) ( nan, nan, nan) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -nan, -nan, -nan) ( -0.282, 0.382, 0.365) ( nan, nan, nan) torsion ( -0.229, -0.498, 0.182) ( -0.229, -0.498, 0.182) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.192, -2.673, -0.436) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.086, 1.087, 1.870) ( nan, nan, nan) ( nan, nan, nan) electro ( 5.654, 0.700, 1.604) ( 5.654, 0.700, 1.604) ( 0.00, 0.00, 0.00) 65 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-17.080, -2.760, 0.384) ( nan, nan, nan) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( -nan, -nan, -nan) ( 0.390, 0.135, -0.958) ( nan, nan, nan) torsion ( 0.081, -0.505, -0.038) ( 0.081, -0.505, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.225, 1.129, 7.259) ( nan, nan, nan) ( nan, nan, nan) electro ( 23.303, 0.588, -9.016) ( 23.303, 0.588, -9.016) ( 0.00, 0.00, 0.00) not ok 14 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle ( -1.000, -179769313486231570814527423731704356798070567525844996598917476803157260780028538760589558632766878171540458953514382464234321326889464182768467546703537516986049910576551282076245490090389328944075868508455133942304583236903222948165808559332123348274797826204144723168738177180919299881250404026184124858368.000, 7644.796) (-304.275, -293.729, -6.337) (30327.47, 100.00, 100.08) strbnd (208.363, 51.049, 349.424) (208.361, 51.048, 349.424) ( 0.00, 0.00, 0.00) torsion ( 14.044, 14.432, -11.570) ( 14.044, 14.432, -11.570) ( 0.00, 0.00, 0.00) oop ( 3.473, 4.602, -4.091) ( 2.788, 4.779, -3.099) (19.71, 3.84, 24.24) vdw ( -3.255, -249.224, -40.734) ( -3.255, -249.220, -40.734) ( 0.00, 0.00, 0.00) electro ( 0.099, -0.647, 0.076) ( 0.099, -0.647, 0.076) ( 0.00, 0.00, 0.00) 6 ( -9.713, -52.587, -76.909) ( -9.495, -51.898, -78.505) ( 2.24, 1.31, 2.08) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 2.831, -41.826, -85.658) ( 2.833, -41.824, -85.657) ( 0.07, 0.01, 0.00) strbnd ( 31.272, -3.443, -1.425) ( 31.271, -3.444, -1.425) ( 0.00, 0.02, 0.01) torsion ( 0.744, 3.468, 3.919) ( 0.744, 3.468, 3.920) ( 0.00, 0.00, 0.02) oop ( -1.509, -4.934, 6.723) ( -1.299, -4.253, 5.125) (13.92, 13.80, 23.77) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 40.866, 87.805, -34.794) ( 40.888, 87.763, -35.064) ( 0.05, 0.05, 0.77) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.141, -7.021) ( 0.098, -1.141, -7.020) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 32.188, -0.057, -16.456) ( 32.189, -0.057, -16.455) ( 0.00, 0.00, 0.00) electro ( 0.019, 0.222, -0.042) ( 0.019, 0.222, -0.042) ( 0.00, 0.00, 0.00) 8 ( 0.150, -32.502, 6.410) ( 0.160, -32.495, 6.364) ( 0.16, 0.02, 0.72) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 1.214, 0.160, -0.189) ( 1.214, 0.160, -0.189) ( 0.00, 0.00, 0.00) electro ( -0.202, -0.913, 0.075) ( -0.202, -0.913, 0.075) ( 0.00, 0.00, 0.00) 9 ( 45.060, 3.815, 2.798) ( 45.063, 3.814, 2.711) ( 0.01, 0.03, 3.14) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 2.172, 1.479, -0.391) ( 2.172, 1.479, -0.391) ( 0.00, 0.00, 0.00) electro ( -0.254, 0.746, -0.182) ( -0.254, 0.746, -0.182) ( 0.00, 0.00, 0.00) 10 (-27.316, -32.113, -6.127) (-27.303, -32.047, -5.595) ( 0.05, 0.20, 8.68) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.199, -0.867, -7.273) ( -0.199, -0.867, -7.272) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 6.168, -7.653, -3.309) ( 6.168, -7.653, -3.309) ( 0.00, 0.00, 0.00) electro ( -0.185, 1.424, -0.638) ( -0.185, 1.424, -0.638) ( 0.00, 0.00, 0.00) 11 (-27.304, -21.929, 3.788) (-27.301, -21.941, 3.621) ( 0.01, 0.05, 4.43) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( -0.204, -2.574, 0.298) ( -0.204, -2.574, 0.298) ( 0.00, 0.00, 0.00) electro ( -0.081, -0.387, 0.732) ( -0.081, -0.387, 0.732) ( 0.00, 0.00, 0.00) 12 ( -2.336, 3.607, -2.226) ( -2.332, 3.613, -2.156) ( 0.17, 0.19, 3.18) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.631, 0.266, -0.016) ( 0.631, 0.266, -0.016) ( 0.00, 0.00, 0.00) electro ( 0.718, -0.157, 0.043) ( 0.718, -0.157, 0.043) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.334, -0.546) ( -2.633, -4.329, -0.522) ( 0.12, 0.11, 1.33) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.154, -0.287, -0.014) ( 1.154, -0.287, -0.014) ( 0.00, 0.00, 0.00) electro ( 0.542, -0.928, 0.135) ( 0.542, -0.928, 0.135) ( 0.00, 0.00, 0.00) 14 (-17.868, 220.124, 46.899) (-17.844, 220.192, 46.808) ( 0.13, 0.03, 0.19) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.949, -3.219, 5.210) ( -0.949, -3.219, 5.210) ( 0.00, 0.00, 0.00) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw (-43.948, 205.303, 28.835) (-43.948, 205.306, 28.835) ( 0.00, 0.00, 0.00) electro ( -0.231, 0.292, 0.861) ( -0.231, 0.292, 0.861) ( 0.00, 0.00, 0.00) 15 ( 11.291, -136.913, 112.874) ( 8.595, -134.478, 116.158) (23.87, 1.78, 2.91) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 2.047, -26.776, 21.881) ( 2.047, -26.776, 21.881) ( 0.01, 0.00, 0.00) strbnd ( 5.915, -107.918, 95.287) ( 5.914, -107.919, 95.285) ( 0.02, 0.00, 0.00) torsion ( 0.384, -0.427, -0.388) ( 0.384, -0.427, -0.389) ( 0.01, 0.01, 0.01) oop ( 3.052, -2.239, -4.223) ( 0.355, 0.195, -0.937) (88.36, 108.73, 77.80) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 3.170, 5.798, -1.894) ( 3.168, 5.787, -1.873) ( 0.06, 0.19, 1.15) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.765, 2.431, -4.158) ( 0.765, 2.431, -4.158) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.055, 0.121, -0.179) ( -1.055, 0.121, -0.179) ( 0.00, 0.00, 0.00) electro ( -0.607, 0.720, 0.379) ( -0.607, 0.720, 0.379) ( 0.00, 0.00, 0.00) 17 (13885.950, 24780.196, 28079.252) (13885.817, 24780.554, 28079.353) ( 0.00, 0.00, 0.00) bond (13837.930, 24843.082, 27954.003) (13838.020, 24843.233, 27954.178) ( 0.00, 0.00, 0.00) angle ( 42.300, -98.920, 66.972) ( 42.300, -98.920, 66.972) ( 0.00, 0.00, 0.00) strbnd ( 2.657, 38.294, 56.691) ( 2.657, 38.294, 56.691) ( 0.00, 0.00, 0.00) torsion ( 0.904, -2.034, 1.360) ( 0.904, -2.034, 1.360) ( 0.00, 0.00, 0.00) oop ( 0.262, -0.444, 0.265) ( 0.040, -0.237, 0.191) ( 5.82, 9.17, 1.95) vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 18 (-15.697, -32.525, 9.706) (-15.704, -32.488, 9.891) ( 0.04, 0.11, 1.90) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 1.351, 0.967, -0.680) ( 1.351, 0.967, -0.680) ( 0.00, 0.00, 0.00) electro ( -2.347, -0.662, -0.411) ( -2.347, -0.662, -0.411) ( 0.00, 0.00, 0.00) 19 ( -0.000, -14.704, -9.063) (-10.123, -14.703, -9.062) ( 0.00, 0.01, 0.01) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd (2459904.613, 2459869.952, 2459885.289) ( 10.859, -23.802, -8.465) (100.00, 100.00, 100.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (4531934.147, -730251.454, -5800776.194) (4532063.112, -730410.544, -5800458.055) ( 0.00, 0.02, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 2.866, 82.326, 55.991) ( 2.868, 82.328, 55.993) ( 0.04, 0.00, 0.00) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -8.963, 45.910, 27.752) ( -8.963, 45.911, 27.752) ( 0.00, 0.00, 0.00) strbnd ( 8.384, -15.459, 1.658) ( 8.384, -15.459, 1.658) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.732, 48.430, 34.635) ( 10.732, 48.431, 34.635) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -3.299, -13.325, -6.327) ( -3.298, -13.324, -6.326) ( 0.03, 0.01, 0.02) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -4.458, -1.548, -6.014) ( -4.458, -1.547, -6.014) ( 0.01, 0.02, 0.01) strbnd ( 6.588, -10.166, -6.290) ( 6.588, -10.166, -6.290) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.522, 5.531, -0.269) ( 0.522, 5.531, -0.269) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.430, 15.379, -4.406) ( 6.432, 15.380, -4.405) ( 0.04, 0.00, 0.02) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.543, -1.953, 0.588) ( -0.543, -1.953, 0.588) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.678, 7.103, 4.939) ( 7.679, 7.104, 4.942) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.511, -0.916, -0.273) ( -0.511, -0.916, -0.273) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.801, 13.836, -7.785) ( 10.802, 13.837, -7.784) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.919, -1.414, 0.517) ( -0.919, -1.414, 0.517) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 16 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-21.077, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -161.432, -2116.995) (-639.965, 2295.301, 611.466) (57039.75, 1521.84, 128.88) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (28786.328, 35137.453, -14713.084) (28787.567, 35136.911, -14714.354) ( 0.00, 0.00, 0.01) bond (28598.406, 34348.954, -14549.015) (28598.559, 34349.145, -14548.929) ( 0.00, 0.00, 0.00) angle ( -7.156, 245.899, -45.643) ( -7.156, 245.900, -45.643) ( 0.01, 0.00, 0.00) strbnd (220.408, 550.054, -137.985) (220.409, 550.055, -137.984) ( 0.00, 0.00, 0.00) torsion ( -3.070, -8.681, 6.934) ( -3.070, -8.681, 6.934) ( 0.00, 0.00, 0.00) oop ( -8.241, 4.391, 9.069) ( -7.157, 3.657, 7.712) (13.16, 16.73, 14.97) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-72.440, 17.052, -3.162) (-72.434, 17.058, -3.158) ( 0.01, 0.03, 0.11) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -1.619, 1.819, 16.060) ( -1.619, 1.819, 16.060) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-76.774, -23.282, -9.178) (-76.768, -23.275, -9.174) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.421, -0.680) ( 0.018, 0.421, -0.679) ( 0.00, 0.01, 0.04) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.953, -8.475, 10.753) ( -5.953, -8.475, 10.753) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-23.376, -48.825, 154.779) (-23.618, -49.099, 155.083) ( 1.03, 0.56, 0.20) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 1.004, 1.148, -1.303) ( 1.005, 1.149, -1.301) ( 0.15, 0.10, 0.09) strbnd (-62.682, -79.271, 120.137) (-62.681, -79.270, 120.138) ( 0.00, 0.00, 0.00) torsion ( 8.553, -3.149, 10.382) ( 8.553, -3.148, 10.383) ( 0.00, 0.02, 0.00) oop ( -0.292, 0.253, -0.587) ( -0.541, -0.026, -0.288) ( 7.26, 7.06, 17.53) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (140645.822, 215463.235, -1636.213) (140647.602, 215464.789, -1635.770) ( 0.00, 0.00, 0.03) bond (140247.438, 214911.538, -1335.930) (140247.877, 214912.268, -1335.702) ( 0.00, 0.00, 0.02) angle ( 50.592, 70.450, -90.441) ( 50.593, 70.450, -90.439) ( 0.00, 0.00, 0.00) strbnd (377.123, 478.389, -228.150) (377.124, 478.390, -228.148) ( 0.00, 0.00, 0.00) torsion ( -9.277, 2.624, 13.354) ( -9.277, 2.624, 13.355) ( 0.00, 0.00, 0.00) oop ( -9.189, -4.878, -3.714) ( -7.851, -4.055, -3.502) (14.56, 16.87, 5.71) vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-87.421, -220.478, 63.434) (-87.873, -220.147, 63.847) ( 0.52, 0.15, 0.65) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle (-48.564, -59.696, 7.228) (-48.563, -59.695, 7.230) ( 0.00, 0.00, 0.02) strbnd (-56.749, -115.622, 47.602) (-56.748, -115.621, 47.603) ( 0.00, 0.00, 0.00) torsion ( 9.463, 5.428, -3.787) ( 9.464, 5.429, -3.786) ( 0.01, 0.01, 0.01) oop ( 4.718, -2.210, -3.763) ( 4.262, -1.886, -3.357) ( 9.67, 14.67, 10.79) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-431.948, -648.660, 585.708) (-431.940, -648.648, 585.720) ( 0.00, 0.00, 0.00) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 4.262, -4.268, -4.267) ( 4.262, -4.268, -4.267) ( 0.01, 0.01, 0.01) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw (-480.324, -588.641, 565.434) (-480.321, -588.634, 565.439) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-103.387, -132.531, 7.759) (-104.068, -132.753, 7.713) ( 0.66, 0.17, 0.60) bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.390, 0.248, -0.244) ( 0.391, 0.249, -0.242) ( 0.04, 0.03, 0.04) strbnd (-125.962, -104.132, 40.203) (-125.961, -104.131, 40.204) ( 0.00, 0.00, 0.00) torsion (-12.976, -2.398, -4.139) (-12.976, -2.397, -4.139) ( 0.00, 0.01, 0.00) oop ( 2.966, -0.094, 1.988) ( 2.281, -0.322, 1.934) (23.09, 2.14, 2.70) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-24.341, 20.918, -73.285) (-24.333, 20.923, -73.279) ( 0.03, 0.02, 0.01) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 3.144, 3.131, -3.145) ( 3.144, 3.132, -3.145) ( 0.01, 0.02, 0.01) oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw (-12.257, -1.457, 0.699) (-12.257, -1.457, 0.699) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 60.778, -35.075, 47.750) ( 60.782, -35.070, 47.755) ( 0.01, 0.01, 0.01) bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 8.549, 3.275, 0.014) ( 8.549, 3.275, 0.014) ( 0.01, 0.01, 0.00) oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.513, -13.798, 3.623) ( -3.513, -13.798, 3.623) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-70.718, 37.625, 0.008) (-70.710, 37.629, 0.015) ( 0.01, 0.01, 0.01) bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-11.829, -8.889, 0.015) (-11.829, -8.889, 0.015) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 38.746, -47.499, -52.128) ( 38.753, -47.490, -52.122) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.222, -3.358, 3.643) ( 14.222, -3.358, 3.643) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-48.033, 57.491, 30.800) (-48.025, 57.495, 30.807) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, 4.847, -7.829) ( -0.014, 4.847, -7.828) ( 0.00, 0.01, 0.00) oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.892, -3.098, 14.088) ( -3.892, -3.098, 14.088) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-23.903, 8.328, 75.882) (-23.896, 8.333, 75.891) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.657, -10.885, 5.076) ( -8.657, -10.885, 5.076) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 23.937, 8.330, -75.948) ( 23.943, 8.335, -75.943) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.704, -10.883, -5.128) ( 8.704, -10.883, -5.128) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 38.573, 47.325, -52.224) ( 38.580, 47.330, -52.218) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.049, 3.198, 3.547) ( 14.049, 3.198, 3.547) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-172.740, -172.062, 23.070) (-173.536, -172.557, 22.762) ( 0.46, 0.29, 1.33) bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle (-52649854.623, -52649783.745, -52649758.649) (-140.040, -69.160, -44.065) (100.00, 100.00, 100.00) strbnd (-860.290, -112.812, -39.906) (-860.290, -112.810, -39.905) ( 0.00, 0.00, 0.00) torsion ( 0.840, 2.252, 6.536) ( 0.840, 2.252, 6.536) ( 0.00, 0.00, 0.00) oop ( 3.459, 2.408, -1.189) ( 3.123, 2.166, -0.685) ( 9.71, 10.03, 42.40) vdw (-24.657, -2.988, -122.433) (-24.656, -2.987, -122.432) ( 0.00, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-82.103, 58.340, -20.394) (-83.333, 59.245, -19.695) ( 1.50, 1.55, 3.43) bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle (-50.082, 22.435, 5.273) (-50.081, 22.436, 5.274) ( 0.00, 0.01, 0.03) strbnd (-65.695, 15.354, 4.470) (-65.694, 15.355, 4.471) ( 0.00, 0.01, 0.02) torsion ( 1.790, 4.847, 8.953) ( 1.791, 4.847, 8.954) ( 0.02, 0.01, 0.00) oop ( 5.303, -7.012, -8.067) ( 4.068, -6.112, -7.374) (23.29, 12.82, 8.58) vdw ( -9.170, 10.586, -4.139) ( -9.170, 10.586, -4.139) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -5.439, -75.084, 24.275) ( -5.436, -75.078, 24.280) ( 0.07, 0.01, 0.02) bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 13.782, -4.263, 9.042) ( 13.782, -4.263, 9.042) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-720.971, -268.783, -185.403) (-720.950, -268.779, -185.399) ( 0.00, 0.00, 0.00) bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 6.206, -6.195, -6.209) ( 6.206, -6.194, -6.209) ( 0.01, 0.01, 0.00) oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw (-711.949, -243.337, -108.356) (-711.936, -243.337, -108.358) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (513.721, -876.025, 815.800) (513.731, -876.009, 815.815) ( 0.00, 0.00, 0.00) bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw (557.862, -820.254, 791.276) (557.864, -820.245, 791.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 54.086, 26.747, 52.598) ( 54.090, 26.754, 52.603) ( 0.01, 0.03, 0.01) bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 6.104, -2.342, 0.015) ( 6.105, -2.342, 0.016) ( 0.01, 0.02, 0.00) oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -7.761, 4.548, 8.469) ( -7.761, 4.548, 8.469) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-449.227, -83.806, -688.080) (-449.216, -83.806, -688.061) ( 0.00, 0.00, 0.00) bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-390.338, -37.285, -688.073) (-390.336, -37.288, -688.061) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 (1241.035, -495.156, -273.272) (1241.065, -495.152, -273.270) ( 0.00, 0.00, 0.00) bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw (1225.802, -475.934, -202.451) (1225.826, -475.934, -202.455) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 70.827, 37.121, -0.161) ( 70.834, 37.125, -0.154) ( 0.01, 0.01, 0.11) bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.954, -9.393, -0.154) ( 11.954, -9.393, -0.154) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (41795.256, 265.566, 19882.485) (41797.528, 265.633, 19882.905) ( 0.01, 0.03, 0.00) bond (41177.931, 258.553, 19978.601) (41178.183, 258.616, 19978.707) ( 0.00, 0.02, 0.00) angle (148.708, 0.801, -67.633) (148.709, 0.801, -67.632) ( 0.00, 0.03, 0.00) strbnd (9716.161, 9642.425, 9176.671) (-22.596, 8.921, -482.564) (100.23, 99.91, 105.26) torsion ( -5.806, 17.611, 5.096) ( -5.806, 17.610, 5.096) ( 0.00, 0.01, 0.00) oop ( 2.941, 0.190, 1.806) ( 3.074, -0.098, -1.171) ( 4.54, 5.50, 164.84) vdw ( 33.553, -14.123, -108.358) ( 33.553, -14.122, -108.356) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -5.771, 74.922, 24.257) ( -5.767, 74.931, 24.262) ( 0.06, 0.01, 0.02) bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 13.451, 4.116, 9.024) ( 13.451, 4.116, 9.024) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-24.267, -12.832, 73.346) (-24.260, -12.829, 73.355) ( 0.03, 0.03, 0.01) bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 3.313, -3.302, 3.315) ( 3.314, -3.302, 3.315) ( 0.01, 0.02, 0.01) oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw (-12.353, 9.721, -0.793) (-12.353, 9.721, -0.793) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (492.138, -100.559, -936.607) (492.146, -100.560, -936.582) ( 0.00, 0.00, 0.00) bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw (433.264, -54.039, -936.601) (433.266, -54.042, -936.582) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-42.819, 35.260, -49.621) (-42.813, 35.267, -49.613) ( 0.01, 0.02, 0.02) bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 12.952, 10.736, -5.480) ( 12.952, 10.736, -5.480) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-51.369, 38.295, 46.605) (-51.363, 38.302, 46.611) ( 0.01, 0.02, 0.01) bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 4.401, 13.771, 2.478) ( 4.401, 13.771, 2.478) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-36.415, 0.014, 70.590) (-36.413, 0.021, 70.598) ( 0.01, 0.01, 0.01) bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.106, 0.021, 11.717) ( 10.106, 0.021, 11.717) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-51.276, -39.370, -47.406) (-51.270, -39.365, -47.397) ( 0.01, 0.01, 0.02) bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 4.494, -14.834, -3.265) ( 4.495, -14.834, -3.265) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-52.105, -38.646, 47.219) (-52.099, -38.641, 47.225) ( 0.01, 0.01, 0.01) bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.666, -14.110, 3.092) ( 3.666, -14.110, 3.092) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 27.730, -9.797, 68.691) ( 27.736, -9.793, 68.700) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 12.497, 9.424, -2.116) ( 12.497, 9.424, -2.115) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-54.858, -35.580, -24.300) (-54.849, -35.574, -24.295) ( 0.02, 0.02, 0.02) bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.109, 3.500, -14.180) ( -3.109, 3.500, -14.180) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 3.497, 53.442, 17.211) ( 3.502, 53.446, 17.215) ( 0.15, 0.01, 0.02) bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.120, 8.665, -10.775) ( -5.120, 8.665, -10.775) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 47.275, -52.234, -38.741) ( 47.281, -52.228, -38.736) ( 0.01, 0.01, 0.01) bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.148, 3.537, -14.205) ( 3.148, 3.537, -14.205) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -0.022, 7886.145, 15647.903) (15350.933, 7887.594, 15649.592) (33652.36, 0.02, 0.01) bond (15005.155, 7924.458, 15399.808) (15005.255, 7924.513, 15399.914) ( 0.00, 0.00, 0.00) angle (110.511, -51.863, 74.775) (110.512, -51.861, 74.775) ( 0.00, 0.00, 0.00) strbnd (257.638, 17.104, 193.026) (257.639, 17.106, 193.027) ( 0.00, 0.01, 0.00) torsion ( -7.711, 2.956, 2.728) ( -7.711, 2.956, 2.728) ( 0.00, 0.01, 0.01) oop ( -5.996, -11.633, -13.794) ( -3.906, -10.242, -12.211) (34.85, 11.96, 11.47) vdw (-10.856, 5.122, -8.641) (-10.856, 5.122, -8.641) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -8.349, 75.922, -23.920) ( -8.345, 75.930, -23.913) ( 0.04, 0.01, 0.03) bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.873, 5.115, -8.674) ( 10.873, 5.115, -8.674) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 (15349.233, -7887.656, 15649.026) (15351.376, -7889.039, 15650.738) ( 0.01, 0.02, 0.01) bond (15005.128, -7924.526, 15399.780) (15005.228, -7924.471, 15399.885) ( 0.00, 0.00, 0.00) angle (110.110, 52.109, 75.292) (110.111, 52.111, 75.292) ( 0.00, 0.00, 0.00) strbnd (258.866, -19.179, 193.220) (258.867, -19.178, 193.221) ( 0.00, 0.01, 0.00) torsion ( -8.133, -2.623, 3.309) ( -8.132, -2.622, 3.309) ( 0.00, 0.01, 0.01) oop ( -5.894, 11.635, -13.892) ( -3.853, 10.194, -12.288) (34.63, 12.38, 11.55) vdw (-10.844, -5.072, -8.682) (-10.844, -5.072, -8.682) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-135.116, -18.051, -2.904) (-135.567, -17.668, -3.324) ( 0.33, 2.12, 14.48) bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle (-26.821, -1.875, -15.901) (-26.820, -1.874, -15.900) ( 0.00, 0.07, 0.01) strbnd (-80.644, 13.195, -18.925) (-80.643, 13.196, -18.924) ( 0.00, 0.01, 0.01) torsion ( -1.936, 8.172, -4.314) ( -1.936, 8.172, -4.313) ( 0.01, 0.00, 0.01) oop ( 0.694, -7.333, 3.231) ( 0.237, -6.957, 2.805) (31.69, 5.13, 13.17) vdw (-14.272, -3.325, -2.746) (-14.272, -3.325, -2.746) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-37.474, 0.010, -70.779) (-37.471, 0.017, -70.770) ( 0.01, 0.01, 0.01) bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( 9.047, 0.017, -11.890) ( 9.047, 0.017, -11.889) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 23.948, 8.288, 75.874) ( 23.954, 8.293, 75.883) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.715, -10.925, 5.068) ( 8.715, -10.925, 5.068) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-54.888, 35.528, -24.119) (-54.879, 35.532, -24.114) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.139, -3.543, -13.999) ( -3.139, -3.543, -13.999) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -8.369, -75.904, -23.901) ( -8.365, -75.898, -23.893) ( 0.04, 0.01, 0.03) bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.852, -5.083, -8.655) ( 10.853, -5.083, -8.655) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 37.514, -49.771, 56.169) ( 37.521, -49.763, 56.173) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 13.978, -3.161, -3.485) ( 13.978, -3.161, -3.485) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 61.773, 28.876, 24.019) ( 61.782, 28.881, 24.023) ( 0.01, 0.02, 0.02) bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( 4.745, -6.584, 7.702) ( 4.745, -6.584, 7.703) ( 0.01, 0.00, 0.01) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 4.607, 8.347, -10.288) ( 4.607, 8.347, -10.288) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-52.401, 20.202, 0.250) (-52.394, 20.208, 0.254) ( 0.01, 0.03, 0.08) bond (-30.816, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 0.044, 11.828, -8.854) ( 0.045, 11.828, -8.854) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 37.521, 49.779, 56.156) ( 37.528, 49.784, 56.160) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 13.985, 3.182, -3.498) ( 13.985, 3.182, -3.498) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-135.102, 18.026, -2.924) (-135.553, 17.657, -3.344) ( 0.33, 2.05, 14.38) bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle (-26.821, 1.872, -15.901) (-26.820, 1.874, -15.900) ( 0.00, 0.07, 0.01) strbnd (-80.644, -13.197, -18.925) (-80.643, -13.196, -18.924) ( 0.00, 0.01, 0.01) torsion ( -1.915, -8.209, -4.315) ( -1.915, -8.209, -4.314) ( 0.01, 0.00, 0.01) oop ( 0.694, 7.333, 3.231) ( 0.237, 6.957, 2.805) (31.69, 5.13, 13.17) vdw (-14.279, 3.350, -2.764) (-14.279, 3.350, -2.764) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 47.313, 52.188, -38.594) ( 47.319, 52.192, -38.589) ( 0.01, 0.01, 0.01) bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.186, -3.573, -14.059) ( 3.186, -3.573, -14.059) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 3.505, -53.432, 17.181) ( 3.510, -53.425, 17.185) ( 0.15, 0.01, 0.02) bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.112, -8.644, -10.805) ( -5.112, -8.644, -10.805) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 61.767, -28.867, 23.986) ( 61.776, -28.860, 23.990) ( 0.01, 0.02, 0.02) bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( 4.745, 6.584, 7.702) ( 4.745, 6.584, 7.703) ( 0.01, 0.00, 0.01) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 4.600, -8.326, -10.321) ( 4.600, -8.326, -10.321) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-52.401, -20.199, 0.238) (-52.394, -20.192, 0.242) ( 0.01, 0.04, 0.08) bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 0.045, -11.812, -8.865) ( 0.045, -11.811, -8.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 18 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) torsion ( 70.749, -633.845, -636.198) ( -5.520, -1.696, -4.180) (107.80, 99.73, 99.34) oop ( -0.507, 3.766, 0.103) ( -0.257, 3.897, -0.619) (12.66, 3.49, 7.44) vdw ( 9.852, -22.961, 36.536) ( 9.852, -22.961, 36.536) ( 0.00, 0.00, 0.00) electro ( -0.152, -0.142, 0.255) ( -0.152, -0.142, 0.255) ( 0.00, 0.00, 0.00) 12 ( -3.017, 21.385, 28.237) ( -3.033, 21.451, 28.226) ( 0.52, 0.31, 0.04) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-11.889, -9.336, -18.120) (-11.887, -9.334, -18.118) ( 0.02, 0.02, 0.01) strbnd ( -8.651, 24.094, 47.011) ( -8.653, 24.093, 47.011) ( 0.03, 0.00, 0.00) torsion ( -1.019, 3.080, -1.693) ( -1.019, 3.080, -1.693) ( 0.00, 0.00, 0.00) oop ( 0.515, -1.521, 0.175) ( 0.495, -1.460, 0.157) ( 1.05, 3.99, 0.31) vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 13 (-13.718, -4.471, 1.046) (-13.713, -4.464, 1.066) ( 0.04, 0.15, 1.92) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) vdw ( 6.098, -3.945, 0.021) ( 6.098, -3.945, 0.021) ( 0.00, 0.00, 0.00) electro ( -4.911, 1.516, -0.094) ( -4.911, 1.516, -0.094) ( 0.00, 0.00, 0.00) 14 ( 9.348, -11.292, 3.754) ( 9.354, -11.287, 3.775) ( 0.07, 0.05, 0.54) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( -1.202, -inf, -inf) ( 5.290, -4.929, -10.059) (540.12, nan, nan) oop ( -0.454, 0.667, 1.366) ( -0.186, 0.497, 1.019) (12.15, 11.36, 25.35) vdw (-1580.556, -460.345, -28485.591) (-1580.779, -460.571, -28484.205) ( 0.01, 0.05, 0.00) electro ( -0.223, 6.185, -17.628) ( -0.222, 6.185, -17.628) ( 0.00, 0.00, 0.00) 15 (-10946.970, 50406.088, 32890.955) (-10947.199, 50405.433, 32892.430) ( 0.00, 0.00, 0.00) bond (-10955.662, 50459.708, 32862.077) (-10955.573, 50459.978, 32862.237) ( 0.00, 0.00, 0.00) angle (-15.297, -55.490, 80.105) (-15.297, -55.490, 80.105) ( 0.00, 0.00, 0.00) strbnd ( 20.033, 4.394, -50.564) ( 20.033, 4.394, -50.563) ( 0.00, 0.00, 0.00) torsion ( 1.518, -1.335, 2.556) ( 1.518, -1.335, 2.556) ( 0.00, 0.00, 0.00) oop ( 0.465, 1.896, -2.756) ( 0.148, 0.971, -1.441) (14.76, 48.80, 47.70) vdw ( 1.257, -1.254, -0.025) ( 1.257, -1.254, -0.025) ( 0.00, 0.00, 0.00) electro ( 0.715, -1.831, -0.438) ( 0.715, -1.831, -0.438) ( 0.00, 0.00, 0.00) 16 ( 7.207, -0.983, -0.081) ( 7.207, -0.980, -0.081) ( 0.01, 0.34, 0.00) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.010) ( 0.000, 0.000, -0.010) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.379, -0.016, 0.002) ( -0.379, -0.016, 0.002) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 1.673, 0.121, 2.617) ( 1.675, 0.122, 2.619) ( 0.07, 0.01, 0.10) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.977, -3.068, 0.151) ( -3.977, -3.068, 0.151) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.661, 1.771, -3.665) ( 3.663, 1.772, -3.662) ( 0.03, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.008, 0.005) ( -0.003, 0.008, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.797, -1.860, -0.972) ( -1.797, -1.860, -0.972) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.951, 1.749, -2.987) ( -0.950, 1.750, -2.984) ( 0.08, 0.04, 0.10) bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.837, -0.301, -0.770) ( 1.837, -0.301, -0.770) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 3.189, -1.423, 1.333) ( 3.190, -1.420, 1.334) ( 0.03, 0.21, 0.05) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.739, 1.585, 0.705) ( 6.739, 1.585, 0.705) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.294, 2.287, 1.805) ( 1.295, 2.289, 1.806) ( 0.07, 0.08, 0.10) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.284, -1.517, 1.384) ( 4.285, -1.517, 1.384) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (23220.332, -53606.185, 7500.350) (23220.447, -53605.896, 7500.429) ( 0.00, 0.00, 0.00) bond (23316.476, -53641.927, 7442.661) (23316.591, -53641.638, 7442.740) ( 0.00, 0.00, 0.00) angle (-116.315, -36.152, 103.831) (-116.315, -36.152, 103.831) ( 0.00, 0.00, 0.00) strbnd ( 21.682, 66.763, -46.713) ( 21.682, 66.763, -46.713) ( 0.00, 0.00, 0.00) torsion ( -0.772, -0.472, -0.982) ( -0.772, -0.472, -0.982) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.740, 5.603, 1.553) ( -0.740, 5.603, 1.553) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (657.512, -103349.539, 19059.389) (657.629, -103349.060, 19059.518) ( 0.02, 0.00, 0.00) bond (630.683, -103428.233, 18993.945) (630.799, -103427.754, 18994.074) ( 0.02, 0.00, 0.00) angle ( 70.104, 20.068, 106.946) ( 70.104, 20.068, 106.946) ( 0.00, 0.00, 0.00) strbnd (-36.887, 52.488, -42.988) (-36.887, 52.488, -42.988) ( 0.00, 0.00, 0.00) torsion ( 1.049, 0.015, 0.046) ( 1.049, 0.015, 0.046) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.437, 6.124, 1.440) ( -7.437, 6.124, 1.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (24355.185, -92188.424, 51920.548) (24355.324, -92188.029, 51920.755) ( 0.00, 0.00, 0.00) bond (24427.233, -92201.750, 51991.778) (24427.372, -92201.355, 51991.985) ( 0.00, 0.00, 0.00) angle (-73.741, -63.757, -78.419) (-73.741, -63.757, -78.419) ( 0.00, 0.00, 0.00) strbnd ( 2.021, 75.866, 8.515) ( 2.021, 75.866, 8.515) ( 0.00, 0.00, 0.00) torsion ( 0.182, -0.312, -0.638) ( 0.182, -0.312, -0.638) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.510, 1.529, -0.687) ( -0.510, 1.529, -0.687) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 20 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -0.861, -0.468, 113.900) (1568998404.756, -1896539833.969, -133363373.514) (135071318723.33, 88695051924.35, 117087993.91) bond (1568998326.111, -1896540648.651, -133363642.883) (1568998706.086, -1896540188.905, -133363433.604) ( 0.00, 0.00, 0.00) angle ( 0.874, -0.348, -3.399) ( 0.874, -0.348, -3.399) ( 0.00, 0.00, 0.00) strbnd (-302.203, 355.283, 63.516) (-302.203, 355.283, 63.516) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.001, -0.027) ( 0.000, 0.001, -0.027) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, -0.000, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -0.763, -0.000, -0.763) ( 0.591, 0.408, 0.057) (103.33, 0.00, 62.52) bond ( 19.836, -3.815, -2.289) ( 20.012, -3.507, -2.215) ( 0.88, 8.06, 3.24) angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) torsion ( 2.062, -2.039, -1.411) ( 2.062, -2.039, -1.411) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.098, 1.833, -0.970) ( 2.098, 1.833, -0.970) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.763, -0.000, 0.763) ( 0.407, 0.328, 0.000) (27.19, 0.00, 58.18) bond ( 5.341, -8.392, -19.073) ( 4.964, -8.806, -19.042) ( 7.06, 4.93, 0.16) angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.343, 7.365, 7.454) ( -2.343, 7.365, 7.454) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.763, 0.763, -0.763) ( 0.456, 0.370, -0.029) (23.39, 29.99, 55.97) bond ( -9.155, -14.496, 13.733) ( -9.097, -14.023, 14.490) ( 0.63, 3.26, 5.51) angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.629, 5.473, -4.157) ( -3.629, 5.473, -4.157) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.763, -0.763, 0.763) ( 0.342, 0.355, 0.375) (32.15, 85.26, 29.60) bond ( 22.125, -13.733, -2.289) ( 21.268, -13.820, -2.821) ( 3.87, 0.64, 23.26) angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.860, 4.268, -7.366) ( -2.860, 4.268, -7.366) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.000, -0.000, -0.000) ( 0.297, 0.643, 0.083) ( 0.00, 0.00, 0.00) bond (-16.785, -2.289, 19.073) (-17.004, -1.602, 19.181) ( 1.31, 30.02, 0.56) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.374, 6.569, -3.122) ( -1.374, 6.569, -3.122) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 1.526, -0.763, -0.763) ( 1.239, -0.448, 0.210) (18.79, 24.06, 74.21) bond ( 16.022, -1.526, -8.392) ( 15.850, -1.095, -7.959) ( 1.07, 28.25, 5.17) angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) vdw ( -1.369, 2.241, -0.524) ( -1.369, 2.241, -0.524) ( 0.01, 0.00, 0.00) electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 27 ( -0.763, 0.763, -1.526) ( 0.241, 0.617, 0.043) (76.62, 11.11, 102.80) bond ( 4.578, -10.681, -17.548) ( 5.059, -10.229, -17.298) (10.51, 4.23, 1.42) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.881, 2.501, 7.260) ( -1.881, 2.501, 7.260) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.763, -1.526, -1.526) ( 0.900, -0.477, -0.920) (10.49, 68.73, 39.68) bond ( 8.392, 3.815, -3.052) ( 7.824, 3.624, -3.204) ( 6.78, 4.99, 5.00) angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 29 ( -0.000, 0.763, -0.763) ( 0.408, 0.492, 0.034) ( 0.00, 20.66, 60.77) bond ( -0.763, 3.052, 6.104) ( -1.093, 2.731, 5.748) (25.20, 10.51, 5.83) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.276, 1.562, -4.719) ( 1.276, 1.562, -4.719) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.000, -0.000, -0.763) ( 0.503, 0.033, 0.110) ( 0.00, 0.00, 66.61) bond ( 0.763, -0.763, -1.526) ( 0.388, -0.566, -1.874) (28.60, 15.06, 22.85) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.935, -1.599, 1.951) ( 2.935, -1.598, 1.951) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 1.526, 0.763, -0.763) ( 0.434, 0.171, 0.139) (71.53, 45.15, 68.81) bond ( -0.763, 2.289, 6.104) ( -1.114, 1.980, 6.035) (26.79, 13.51, 1.12) angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.432, -4.699, -2.901) ( 1.432, -4.699, -2.901) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 1.526, 0.763, -0.000) ( 1.764, 0.236, -0.007) (15.58, 40.21, 0.00) bond ( -1.526, 0.763, 1.526) ( -0.495, 1.092, 2.244) (67.56, 25.11, 47.04) angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -44.187, -41.642) ( 0.000, -0.000, 0.000) (100.00, 100.00, 100.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 2.289, -0.763, -3.052) ( 2.857, -0.584, -1.758) (24.81, 13.68, 42.38) bond ( 1.526, -1.526, 1.526) ( 2.132, -0.511, 2.445) (39.71, 66.50, 60.24) angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) torsion ( -0.362, 0.161, 0.350) ( -0.362, 0.161, 0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.880, 0.449, -0.507) ( -0.880, 0.449, -0.507) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 3.052, 0.763, 2.289) ( 2.501, 0.335, 0.768) (18.06, 32.64, 66.44) bond ( 0.763, -0.763, -1.526) ( 1.205, -1.082, -2.204) (33.74, 24.35, 44.44) angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) torsion ( 0.691, -0.398, 0.573) ( 0.691, -0.398, 0.573) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.801, 1.934, -1.586) ( -3.801, 1.934, -1.586) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-928931019249861.125, -928931897147248.750, -928931380082097.500) (340290355.746, -537606983.677, -20541913.411) (100.00, 100.00, 100.00) bond (340293397.522, -537607144.928, -20539690.399) (340293481.964, -537607012.003, -20539637.919) ( 0.00, 0.00, 0.00) angle ( -2.057, -1.346, 1.164) ( -2.057, -1.346, 1.164) ( 0.00, 0.00, 0.00) strbnd ( -4.995, 29.662, 5.479) ( -4.995, 29.662, 5.479) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.009, -0.021) ( 0.013, 0.009, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-3119.256, 0.020, -2282.146) (-3119.180, 0.000, -2282.114) ( 0.00, 0.04, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-650.024, -84.686, 210.571) (-648.901, -83.677, 211.126) ( 0.17, 1.19, 0.26) bond ( -0.000, -3.052, -0.000) ( 0.456, -2.296, 0.220) ( 0.00, 24.77, 0.00) angle ( -0.286, -0.348, -13238.537) ( 0.791, 0.501, -0.004) (30.81, 29.50, 100.00) strbnd (-21.323, 26.733, 10.977) (-21.323, 26.733, 10.977) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.009, -0.021) ( 0.013, 0.009, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-3119.256, 0.020, -2282.146) (-3119.180, 0.000, -2282.114) ( 0.00, 0.04, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 1.526, 1.526, -0.000) ( -0.085, 0.512, 0.470) (105.56, 66.44, 0.00) bond ( 1.526, -0.000, -1.526) ( 1.074, -0.388, -2.972) (29.64, 0.00, 94.77) angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) torsion ( -1.294, -1.410, -0.283) ( -1.294, -1.410, -0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.213, -1.512, 2.730) ( 1.213, -1.512, 2.730) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( -0.000, -1.526, -0.000) ( 0.979, 1.146, -0.618) ( 0.00, 175.13, 0.00) bond ( -1.526, 3.052, -0.000) ( -0.805, 4.074, 0.318) (47.26, 33.50, 0.00) angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) torsion ( -0.812, -0.268, 1.374) ( -0.812, -0.268, 1.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, -2.450, -0.070) ( -3.688, -2.450, -0.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -0.000, -0.000, -1.526) ( 0.205, 1.937, -0.195) ( 0.00, 0.00, 87.21) bond ( -0.000, 4.578, -1.526) ( -0.322, 6.026, -1.065) ( 0.00, 31.63, 30.20) angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) vdw ( 2.643, -1.092, 0.226) ( 2.643, -1.092, 0.226) ( 0.00, 0.00, 0.00) electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 40 ( -0.000, -0.000, -1.526) ( 0.842, -0.019, -0.308) ( 0.00, 0.00, 79.79) bond ( -1.526, -0.000, -1.526) ( -1.263, 0.699, -1.917) (17.24, 0.00, 25.61) angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.356, -1.876, 0.673) ( 0.356, -1.876, 0.673) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( -1.526, -1.526, -3.052) ( 0.307, 0.252, -0.640) (120.15, 116.51, 79.04) bond ( -0.000, -0.000, 1.526) ( -1.051, 0.653, 1.696) ( 0.00, 0.00, 11.14) angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.169, -3.430, -0.490) ( 0.169, -3.430, -0.490) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 1.526, -0.000, -0.000) ( 0.243, -0.053, 0.092) (84.10, 0.00, 0.00) bond ( -0.000, -0.000, -1.526) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 17.06) angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.770, -3.358, 1.668) ( 1.770, -3.358, 1.668) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 1.526, 1.526, 1.526) ( 0.648, 0.421, -0.097) (57.50, 72.38, 106.38) bond ( -1.526, 1.526, 1.526) ( -0.597, 1.363, 0.420) (60.87, 10.66, 72.49) angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.837, -1.382, 1.047) ( 0.837, -1.382, 1.047) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -1.526, -0.000, -0.000) ( -0.943, 0.969, 0.814) (38.19, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.00) angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.412, -1.966, 1.403) ( 1.412, -1.966, 1.403) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -0.000, 1.526, -0.000) ( 0.694, 0.889, 1.380) ( 0.00, 41.75, 0.00) bond ( -1.526, 1.526, 1.526) ( -1.899, 0.820, 1.195) (24.47, 46.24, 21.69) angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.069, -0.370, 0.672) ( 2.069, -0.370, 0.672) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 1.526, 6.104, -0.000) ( -0.275, 5.595, -1.178) (118.02, 8.33, 0.00) bond ( -1.526, 1.526, 4.578) ( -0.743, 1.943, 5.651) (51.30, 27.31, 23.45) angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) torsion ( -1.592, -0.804, 0.067) ( -1.592, -0.804, 0.067) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.295, 2.311, -2.984) ( 3.295, 2.311, -2.984) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-445.557, 877.380, -1206.970) (-447.342, 876.673, -1209.389) ( 0.40, 0.08, 0.20) bond ( 1.526, -0.000, -0.000) ( 0.406, -0.386, -0.423) (73.38, 0.00, 0.00) angle ( 51.313, -108.618, 148.466) ( 51.313, -108.619, 148.468) ( 0.00, 0.00, 0.00) strbnd (-502.073, 982.400, -1355.904) (-502.064, 982.410, -1355.911) ( 0.00, 0.00, 0.00) torsion ( 0.212, 0.335, -0.102) ( 0.212, 0.335, -0.102) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -1.526, -0.000, -3.052) ( -1.482, 0.447, -3.116) ( 2.89, 0.00, 2.10) bond ( -0.000, 1.526, 1.526) ( -0.976, 1.038, 0.787) ( 0.00, 31.97, 48.42) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.258, 0.641, -1.165) ( -0.258, 0.641, -1.165) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.023, -1.158, -0.240) ( -0.023, -1.158, -0.240) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( -0.000, -1.526, -1.526) ( 0.562, -1.268, -1.504) ( 0.00, 16.93, 1.42) bond ( -0.000, 1.526, -3.052) ( -0.234, 0.800, -3.498) ( 0.00, 47.55, 14.63) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.174, -1.121, -0.335) ( 1.174, -1.121, -0.335) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.293, 0.533, 0.901) ( 1.293, 0.533, 0.901) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -3.052, -1.526, -3.052) ( -1.927, -0.688, -1.324) (36.87, 54.94, 56.60) bond ( 1.526, -1.526, -1.526) ( 1.132, -1.683, -2.125) (25.78, 10.31, 39.26) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -1291.993, -1289.748) ( -0.000, -0.376, 1.175) (100.00, 99.97, 100.09) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 (-480.652, 727.844, 463.867) (-479.927, 728.998, 466.968) ( 0.15, 0.16, 0.67) bond ( -1.526, 1.526, -1.526) ( -0.459, 0.603, -1.364) (69.93, 60.51, 10.64) angle ( 34.322, -62.751, -39.285) ( 34.322, -62.751, -39.284) ( 0.00, 0.00, 0.00) strbnd (-516.911, 791.205, 507.261) (-516.908, 791.209, 507.257) ( 0.00, 0.00, 0.00) torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.509, 0.506, 0.815) ( 2.509, 0.506, 0.815) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -3.052, 1.526, 1.526) ( -3.071, 3.124, 2.545) ( 0.64, 104.70, 66.77) bond ( -1.526, 1.526, -1.526) ( -0.579, 0.431, -1.606) (62.07, 71.73, 5.26) angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) torsion ( -0.584, 1.864, 0.711) ( -0.584, 1.864, 0.711) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.397, -2.115, 1.261) ( -1.397, -2.115, 1.261) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( -0.000, -1.526, -1.526) ( 0.050, -0.820, 1.786) ( 0.00, 46.26, 217.02) bond ( -1.526, 3.052, 3.052) ( -1.593, 2.827, 2.597) ( 4.42, 7.38, 14.91) angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) torsion ( 1.205, 0.631, 0.053) ( 1.205, 0.631, 0.053) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.458, -1.381, -0.125) ( 1.458, -1.380, -0.125) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -1.526, -1.526, -3.052) ( -1.734, -1.345, 0.145) (13.63, 11.84, 104.76) bond ( -0.000, -0.000, 4.578) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 12.16) angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.169, 0.414, -1.794) ( 0.169, 0.414, -1.794) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -3.052, -1.526, 1.526) ( -0.873, -1.100, -0.214) (71.38, 27.89, 114.03) bond ( -1.526, -0.000, -0.000) ( -0.655, -0.057, -0.193) (57.06, 0.00, 0.00) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.318, 3.967, -0.070) ( -0.318, 3.967, -0.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -1.526, -3.052, 1.526) ( -1.937, -2.202, 0.813) (26.92, 27.84, 46.72) bond ( -0.000, -0.000, -0.000) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.00) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.348, 1.802, 0.792) ( -2.348, 1.802, 0.792) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 1.526, -1.526, 1.526) ( -0.215, -0.700, 1.700) (114.09, 54.12, 11.41) bond ( -1.526, -3.052, 1.526) ( -1.423, -3.013, 1.849) ( 6.75, 1.27, 21.21) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.581, 2.055, -0.126) ( -1.581, 2.055, -0.126) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -1.526, -1.526, -1.526) ( -1.060, -1.277, -1.212) (30.55, 16.33, 20.55) bond ( -0.000, -0.000, -1.526) ( -0.340, 0.463, 0.108) ( 0.00, 0.00, 107.09) angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.108, 0.416, 0.164) ( 2.108, 0.416, 0.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -3.052, -0.000, -0.000) ( -1.067, -1.137, -0.342) (65.02, 0.00, 0.00) bond ( -1.526, -1.526, 1.526) ( -1.368, -2.484, 1.248) (10.36, 62.82, 18.18) angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.585, 0.023, 0.236) ( 2.586, 0.023, 0.236) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -1.526, -3.052, -3.052) ( -0.350, -1.907, -0.419) (77.04, 37.51, 86.27) bond ( -1.526, -1.526, -3.052) ( 0.061, -0.358, -2.467) (104.02, 76.56, 19.16) angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.785, -0.177, 1.332) ( 2.785, -0.177, 1.332) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 (-388306338.501, 484265663.147, 38549398.804) (-388306242.983, 484265783.552, 38549455.496) ( 0.00, 0.00, 0.00) bond (-388306443.787, 484265684.509, 38549374.390) (-388306347.957, 484265803.031, 38549428.732) ( 0.00, 0.00, 0.00) angle ( -9.648, -7.249, -6.115) ( -9.648, -7.249, -6.115) ( 0.00, 0.00, 0.00) strbnd (113.997, -15.694, 36.035) (113.997, -15.694, 36.036) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.001) ( 0.001, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.624, 3.463, -3.156) ( 0.624, 3.463, -3.156) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 (-394694529.724, 464517041.016, 34249961.853) (-394694431.638, 464517158.225, 34250014.982) ( 0.00, 0.00, 0.00) bond (-394694526.672, 464517149.353, 34249969.482) (-394694428.971, 464517262.794, 34250019.865) ( 0.00, 0.00, 0.00) angle ( 8.917, 7.612, -0.483) ( 8.917, 7.612, -0.483) ( 0.00, 0.00, 0.00) strbnd ( -5.805, -111.817, -0.258) ( -5.805, -111.817, -0.258) ( 0.00, 0.00, 0.01) torsion ( 0.002, 0.002, 0.002) ( 0.002, 0.002, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.781, -0.366, -4.145) ( -5.781, -0.366, -4.145) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 (-424767791.748, 508071144.104, 43171572.876) (-424767686.801, 508071266.051, 43171632.305) ( 0.00, 0.00, 0.00) bond (-424767829.895, 508071218.872, 43171525.574) (-424767727.709, 508071341.652, 43171582.122) ( 0.00, 0.00, 0.00) angle ( 1.908, 2.475, -10.356) ( 1.908, 2.475, -10.356) ( 0.00, 0.00, 0.00) strbnd ( 39.251, -78.946, 63.610) ( 39.252, -78.946, 63.610) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.001, 0.001) ( 0.002, 0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.252, 0.869, -3.072) ( -0.252, 0.869, -3.072) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( -0.000, -0.000, -1.526) ( 0.791, -0.990, 0.797) ( 0.00, 0.00, 152.22) bond ( 1.526, -0.000, -1.526) ( 0.670, 0.108, -0.162) (56.12, 0.00, 89.40) angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.086, 3.217, 6.821) ( 2.086, 3.217, 6.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( -0.000, -0.000, -3.052) ( 1.610, 1.579, -0.234) ( 0.00, 0.00, 92.33) bond ( -1.526, -0.000, -1.526) ( -0.304, 0.227, -0.424) (80.06, 0.00, 72.18) angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.962, 4.367, 4.233) ( -2.962, 4.367, 4.234) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 ( -1.000, -179769313486231570814527423731704356798070567525844996598917476803157260780028538760589558632766878171540458953514382464234321326889464182768467546703537516986049910576551282076245490090389328944075868508455133942304583236903222948165808559332123348274797826204144723168738177180919299881250404026184124858368.000, -5573583355218.893) (381703283.373, -507800913.220, 4559282.617) (38170328437.29, 100.00, 100.00) bond (381703497.314, -507806088.257, 4662664.795) (381703590.402, -507805965.661, 4662716.542) ( 0.00, 0.00, 0.00) angle ( 1.201, 0.901, -0.184) ( 1.201, 0.901, -0.184) ( 0.00, 0.00, 0.00) strbnd (-13.304, -2.364, 10.087) (-13.304, -2.364, 10.087) ( 0.00, 0.00, 0.00) torsion ( 0.018, 0.014, -0.001) ( 0.018, 0.014, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-295.329, 5055.031, -103448.702) (-294.944, 5053.890, -103443.827) ( 0.13, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 1.526, -0.000, 1.526) ( 0.528, 0.306, 0.183) (65.41, 0.00, 87.97) bond ( -0.000, -3.052, -0.000) ( 0.214, -2.092, 0.090) ( 0.00, 31.46, 0.00) angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.665, 1.173, -1.679) ( -0.665, 1.173, -1.679) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( -3.052, -1.526, -1.526) ( 0.141, 0.202, 0.038) (104.62, 113.23, 102.49) bond ( -1.526, -0.000, 3.052) ( -0.946, 0.945, 2.919) (38.01, 0.00, 4.35) angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.205, 2.066, -3.136) ( -1.205, 2.066, -3.136) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( -0.000, -0.000, -0.000) ( 0.644, 0.298, 0.579) ( 0.00, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.088, 0.103, 0.158) ( 0.00, 0.00, 0.00) angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.009, 3.464, -4.415) ( -1.009, 3.464, -4.415) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( 1.526, 1.526, 3.052) ( -0.718, 0.164, 0.765) (147.04, 89.28, 74.95) bond ( 1.526, -1.526, 1.526) ( 1.819, -0.560, 2.484) (19.19, 63.31, 62.78) angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.710, 1.884, -0.522) ( -0.710, 1.884, -0.522) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( -1.526, -1.526, -0.000) ( 0.739, 0.198, 0.279) (148.46, 112.98, 0.00) bond ( 1.526, -0.000, -0.000) ( 1.850, 0.749, -0.682) (21.26, 0.00, 0.00) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.539, 3.907, 6.334) ( 0.539, 3.907, 6.334) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 1.526, 3.052, -0.000) ( 0.707, 1.327, -0.059) (53.68, 56.53, 0.00) bond ( -1.526, -1.526, -1.526) ( -0.820, 0.235, -0.914) (46.28, 115.42, 40.10) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -15416.484, -15414.600) ( -0.034, 1.225, 0.313) (96.98, 100.01, 100.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 (-717.163, -41.199, 135.803) (-717.571, -42.266, 134.687) ( 0.06, 2.59, 0.82) bond ( -0.000, 3.052, -0.000) ( -0.024, 0.221, -0.017) ( 0.00, 92.76, 0.00) angle (184.598, 16.987, -37.565) (184.599, 16.987, -37.566) ( 0.00, 0.00, 0.00) strbnd ( -0.109, -35601.266, -38222.456) (-12.797, 36.622, 17.910) (138.03, 100.10, 100.05) torsion ( 0.018, 0.012, 0.000) ( 0.018, 0.012, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (13620162.820, -2499206.619, -8439305.445) (13621305.993, -2499719.604, -8439223.805) ( 0.01, 0.02, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( -1.526, -0.000, -4.578) ( 2.202, 2.050, -2.129) (244.28, 0.00, 53.49) bond ( -0.000, -0.000, -0.000) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.00) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.551, 1.076, -0.128) ( -0.551, 1.076, -0.128) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.163, -0.276, 0.005) ( -0.163, -0.276, 0.005) ( 0.00, 0.00, 0.00) electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) not ok 22 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop (-1372996.631, -1373010.050, -1373018.852) ( 3.640, -0.704, -8.252) (100.00, 100.00, 100.00) vdw (-2734.115, 437.269, 924.907) (-2734.053, 437.262, 924.904) ( 0.00, 0.00, 0.00) electro ( -0.147, 0.050, 0.194) ( -0.147, 0.050, 0.194) ( 0.00, 0.00, 0.00) 2 ( 45.588, 118.113, 13.122) ( 46.562, 117.543, 12.027) ( 2.14, 0.48, 8.35) bond ( 98.789, 35.375, 63.685) ( 98.796, 35.377, 63.687) ( 0.01, 0.01, 0.00) angle (134.392, 186.697, -33.436) (134.392, 186.699, -33.435) ( 0.00, 0.00, 0.00) strbnd (-160.612, -105.719, -49.197) (-160.613, -105.721, -49.198) ( 0.00, 0.00, 0.00) torsion (-21.377, -5.608, 33.715) (-21.377, -5.608, 33.715) ( 0.00, 0.01, 0.00) oop ( -2.408, 1.395, 3.145) ( -1.441, 0.821, 2.047) (40.15, 41.16, 34.91) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 3 (14118.021, 12656.755, 2974.729) (14118.419, 12656.949, 2972.586) ( 0.00, 0.00, 0.07) bond (14302.698, 12799.167, 2985.101) (14302.798, 12799.261, 2985.132) ( 0.00, 0.00, 0.00) angle (-71.883, 54.814, 15.644) (-71.881, 54.815, 15.644) ( 0.00, 0.00, 0.00) strbnd (-120.470, -187.830, -35.628) (-120.472, -187.831, -35.629) ( 0.00, 0.00, 0.00) torsion ( 2.690, -2.210, -3.806) ( 2.690, -2.210, -3.805) ( 0.00, 0.00, 0.01) oop ( -1.354, -0.120, 9.013) ( -1.057, -0.021, 6.840) (21.95, 1.19, 24.11) vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 4 ( 81.936, 849.981, -61.178) ( 89.188, 849.238, -63.324) ( 8.85, 0.09, 3.51) bond ( 48.875, 958.885, -44.389) ( 48.880, 958.912, -44.385) ( 0.01, 0.00, 0.01) angle (158.693, 98.850, -21.500) (158.694, 98.850, -21.499) ( 0.00, 0.00, 0.00) strbnd (-99.980, -199.243, -13.064) (-99.980, -199.243, -13.065) ( 0.00, 0.00, 0.01) torsion (-13.368, 1.192, 2.101) (-13.368, 1.192, 2.101) ( 0.00, 0.00, 0.01) oop ( -3.464, -6.313, 16.629) ( 3.784, -7.083, 14.479) (209.22, 12.19, 12.93) vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 5 ( 12.816, 88.452, 21.355) ( 12.707, 88.955, 22.482) ( 0.85, 0.57, 5.28) bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) angle ( 0.863, 17.237, 39.460) ( 0.862, 17.236, 39.460) ( 0.01, 0.00, 0.00) strbnd ( 2.886, 74.582, -9.311) ( 2.887, 74.583, -9.311) ( 0.00, 0.00, 0.00) torsion ( 7.880, -0.659, -1.004) ( 7.880, -0.659, -1.004) ( 0.00, 0.00, 0.00) oop ( 0.594, -4.269, -9.723) ( 0.485, -3.774, -8.597) ( 6.46, 11.60, 11.57) vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 6 ( 95.044, -75.103, 8.410) ( 95.066, -75.129, 8.346) ( 0.02, 0.03, 0.75) bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) angle ( 80.678, -119.285, 4.270) ( 80.681, -119.283, 4.270) ( 0.00, 0.00, 0.01) strbnd ( 19.090, 40.912, -2.651) ( 19.090, 40.912, -2.651) ( 0.00, 0.00, 0.00) torsion ( 0.218, -0.037, 3.598) ( 0.218, -0.037, 3.599) ( 0.00, 0.00, 0.03) oop ( -6.403, 11.218, -0.192) ( -6.388, 11.186, -0.257) ( 0.23, 0.29, 1.25) vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 7 (2694.953, -513.885, -871.084) (2695.019, -513.881, -871.064) ( 0.00, 0.00, 0.00) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) torsion ( -0.921, 1.235, 5.114) ( -0.921, 1.235, 5.116) ( 0.00, 0.01, 0.03) oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) vdw (2694.322, -506.022, -877.303) (2694.384, -506.030, -877.307) ( 0.00, 0.00, 0.00) electro ( 0.573, -0.846, 0.119) ( 0.573, -0.846, 0.119) ( 0.00, 0.00, 0.00) 8 ( 1.874, -2.241, -1.262) ( 1.878, -2.228, -1.243) ( 0.25, 0.57, 1.51) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) torsion ( 0.142, -0.361, -1.099) ( 0.142, -0.361, -1.097) ( 0.00, 0.00, 0.11) oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) vdw ( 8.262, -12.441, 4.453) ( 8.262, -12.440, 4.453) ( 0.00, 0.00, 0.00) electro ( 2.470, 0.281, 0.201) ( 2.470, 0.281, 0.201) ( 0.00, 0.00, 0.00) 9 ( 10.778, 162.262, -208.705) ( 11.025, 161.904, -209.029) ( 2.29, 0.22, 0.16) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) angle (-54.020, 85.449, -223.719) (-54.019, 85.450, -223.718) ( 0.00, 0.00, 0.00) strbnd ( 73.902, 51.332, 5.574) ( 73.901, 51.331, 5.573) ( 0.00, 0.00, 0.01) torsion (-16.043, 23.917, 8.332) (-16.043, 23.917, 8.333) ( 0.00, 0.00, 0.01) oop ( -0.599, 0.874, 1.927) ( -0.359, 0.510, 1.601) (14.39, 31.84, 16.91) vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 10 ( 27.654, 4.673, -5.191) ( 27.659, 4.687, -5.174) ( 0.02, 0.30, 0.33) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 29.504, 9.648, -11.100) ( 29.505, 9.648, -11.100) ( 0.00, 0.00, 0.00) electro ( 0.928, 1.460, -0.026) ( 0.928, 1.460, -0.026) ( 0.00, 0.00, 0.00) 11 ( 0.648, -0.195, -0.087) ( 0.605, -0.099, -0.004) ( 2.81, 1.89, 0.72) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) vdw ( 5.214, 2.264, -2.778) ( 5.214, 2.264, -2.778) ( 0.00, 0.00, 0.00) electro ( 0.494, 0.376, 0.108) ( 0.494, 0.376, 0.108) ( 0.00, 0.00, 0.00) 12 ( 0.802, 0.480, -0.255) ( 0.806, 0.474, -0.278) ( 0.32, 0.26, 0.57) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 2.669, 0.072, -2.386) ( 2.669, 0.072, -2.386) ( 0.01, 0.00, 0.00) electro ( 0.663, -1.746, 0.127) ( 0.663, -1.746, 0.127) ( 0.00, 0.00, 0.00) 13 ( -0.000, -186.150, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.000, 0.000, 0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.027, 1.934, -0.640) ( nan, nan, nan) angle ( -0.635, -0.016, -0.076) ( -0.635, -0.016, -0.076) ( 0.02, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.014, -0.035, -0.106) ( 0.014, -0.035, -0.106) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.899, -1.047, 0.746) ( 3.900, -1.047, 0.746) ( 0.00, 0.00, 0.00) electro ( -1.341, -0.230, 0.051) ( -1.341, -0.230, 0.051) ( 0.00, 0.00, 0.00) 15 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.644, -7.156, 2.713) ( -4.644, -7.156, 2.713) ( 0.00, 0.00, 0.00) electro ( 0.520, -0.438, -0.087) ( 0.520, -0.438, -0.087) ( 0.00, 0.00, 0.00) 16 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 11.937, 3.005, 15.854) ( nan, nan, nan) angle ( 20.210, 19.293, -7.596) ( 20.211, 19.294, -7.595) ( 0.01, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.805, -0.837, -0.640) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.129, 1.047, -2.546) ( -0.107, 0.959, -2.259) ( 0.28, 8.42, 11.28) vdw ( -3.615, -3.578, 0.276) ( -3.615, -3.578, 0.276) ( 0.00, 0.00, 0.00) electro (-16.956, -0.435, -6.169) (-16.956, -0.435, -6.169) ( 0.00, 0.00, 0.00) 17 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.609, -0.012, 3.962) ( nan, nan, nan) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( -nan, -nan, -nan) ( 0.099, -7.392, 3.327) ( nan, nan, nan) torsion ( 0.922, -1.464, -2.002) ( 0.922, -1.464, -2.002) ( 0.01, 0.00, 0.00) oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) vdw ( -5.776, 64.347, -45.311) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.213, 0.382, -0.135) ( 0.213, 0.382, -0.135) ( 0.00, 0.00, 0.00) 18 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 2.429, -1.577, 1.181) ( nan, nan, nan) angle ( 5.695, 13.252, 5.982) ( 5.695, 13.253, 5.982) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 6.066, 0.668, 3.413) ( nan, nan, nan) torsion ( 12.132, 4.625, -18.774) ( 12.132, 4.626, -18.774) ( 0.00, 0.00, 0.00) oop ( 0.303, -0.650, -1.490) ( 0.193, -0.670, -1.291) ( 3.32, 1.29, 13.38) vdw ( -0.728, 0.545, -1.870) ( nan, nan, nan) ( nan, nan, nan) electro ( -2.439, -1.050, 0.306) ( -2.439, -1.050, 0.306) ( 0.00, 0.00, 0.00) 19 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 14.561, -7.071, -16.792) ( nan, nan, nan) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -nan, -nan, -nan) ( -1.106, -2.672, 1.852) ( nan, nan, nan) torsion ( -1.425, 1.443, -1.826) ( -1.425, 1.443, -1.826) ( 0.00, 0.00, 0.00) oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) vdw ( -1.145, 5.909, 5.183) ( nan, nan, nan) ( nan, nan, nan) electro ( -4.263, -1.677, 2.615) ( -4.263, -1.677, 2.615) ( 0.00, 0.00, 0.00) 20 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.171, 21.251, -4.285) ( nan, nan, nan) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -nan, -nan, -nan) ( -3.416, -1.230, 2.715) ( nan, nan, nan) torsion ( -0.179, 0.072, 2.059) ( -0.179, 0.072, 2.059) ( 0.00, 0.00, 0.00) oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) vdw ( 3.604, -3.503, -3.942) ( nan, nan, nan) ( nan, nan, nan) electro ( -3.223, -8.024, 0.674) ( -3.223, -8.024, 0.674) ( 0.00, 0.00, 0.00) 21 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.615, -1.084, 0.142) ( nan, nan, nan) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -nan, -nan, -nan) ( -0.614, 0.250, -1.435) ( nan, nan, nan) torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.164, 5.849, 3.461) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.285, 1.036, -3.312) ( nan, nan, nan) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( -nan, -nan, -nan) ( 0.973, -1.118, 0.103) ( nan, nan, nan) torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.247, 1.847, 3.771) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.123, -17.808, 3.465) ( nan, nan, nan) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( -nan, -nan, -nan) ( 3.367, -1.380, -2.585) ( nan, nan, nan) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.936, 7.541, 2.573) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.412, 2.415, 0.798) ( 0.412, 2.415, 0.798) ( 0.00, 0.00, 0.00) 24 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.060, 1.794, 1.599) ( nan, nan, nan) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -nan, -nan, -nan) ( -0.521, 0.527, -1.117) ( nan, nan, nan) torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.442, -1.211, -1.495) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-13.629, 0.945, 12.421) ( nan, nan, nan) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( -nan, -nan, -nan) ( 0.054, 4.162, -0.502) ( nan, nan, nan) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.261, -3.967, -2.676) ( nan, nan, nan) ( nan, nan, nan) electro ( 2.320, -1.769, -0.932) ( 2.320, -1.769, -0.932) ( 0.00, 0.00, 0.00) 26 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (685933.779, 71129.439, -245095.317) ( nan, nan, nan) angle ( 6.804, -18.998, 13.528) ( 6.804, -18.998, 13.528) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -4.089, 0.536, -9.166) ( nan, nan, nan) torsion ( -0.055, 0.080, -0.131) ( -0.055, 0.080, -0.131) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.399, -0.112, 6.698) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-15.143, -5.937, -10.037) ( nan, nan, nan) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -nan, -nan, -nan) ( -1.544, -1.203, 1.548) ( nan, nan, nan) torsion ( 0.028, 0.243, -2.349) ( 0.028, 0.243, -2.349) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.958, 2.828, 0.258) ( nan, nan, nan) ( nan, nan, nan) electro ( 17.597, 11.417, 3.046) ( 17.597, 11.417, 3.046) ( 0.00, 0.00, 0.00) 28 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.464, -1.202, 2.697) ( nan, nan, nan) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -0.222, -0.567, -1.132) ( nan, nan, nan) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.713, 3.703, -0.678) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.087, -1.215, -1.050) ( nan, nan, nan) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 0.115, 0.045, 1.331) ( nan, nan, nan) torsion (-124828.949, -124828.649, -124828.673) ( -0.135, 0.165, 0.141) (100.00, 100.00, 100.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (180.256, 420.373, 400.972) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.433, 0.852, -0.093) ( nan, nan, nan) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( -nan, -nan, -nan) ( 0.598, -0.582, 1.034) ( nan, nan, nan) torsion ( 0.156, 0.431, 1.549) ( 0.156, 0.431, 1.549) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.476, -0.125, 0.015) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.312, -0.902, 2.852) ( nan, nan, nan) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -0.940, 0.677, -0.469) ( nan, nan, nan) torsion ( -1.377, 1.370, 0.584) ( -1.377, 1.370, 0.584) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.385, -1.057, -2.967) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.019, -0.016, 0.009) ( nan, nan, nan) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -0.521, 0.030, -0.938) ( nan, nan, nan) torsion ( 0.641, 0.019, 1.306) ( 0.641, 0.019, 1.306) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.647, 0.500, 0.565) ( nan, nan, nan) ( nan, nan, nan) electro ( -1.217, -0.946, -0.587) ( -1.217, -0.946, -0.587) ( 0.00, 0.00, 0.00) 33 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.616, -9.756, 0.189) ( nan, nan, nan) angle ( 38.481, -6.203, 8.845) ( 38.482, -6.202, 8.845) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 54.116, 19.335, 13.044) ( nan, nan, nan) torsion ( -0.691, 0.168, 2.743) ( -0.691, 0.168, 2.743) ( 0.00, 0.00, 0.00) oop ( 1.082, -0.282, -5.274) ( 0.623, -0.168, -3.357) (42.41, 3.19, 36.36) vdw ( -3.309, -1.154, -1.045) ( nan, nan, nan) ( nan, nan, nan) electro (-16.770, 11.837, -5.067) (-16.770, 11.837, -5.067) ( 0.00, 0.00, 0.00) 34 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.921, 2.789, -0.594) ( nan, nan, nan) angle ( 2.154, -20.531, 0.370) ( 2.155, -20.530, 0.370) ( 0.02, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( 44.155, 85.756, 10.421) ( nan, nan, nan) torsion ( 0.104, 0.157, 0.149) ( 0.104, 0.157, 0.149) ( 0.00, 0.00, 0.00) oop ( 0.496, 0.007, -3.125) ( 0.467, 0.015, -2.895) ( 1.48, 0.01, 7.34) vdw (-11.545, -6.962, 1.353) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.640, 4.165, -2.057) ( -0.640, 4.165, -2.057) ( 0.00, 0.00, 0.00) 35 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.238, 0.189, 0.015) ( nan, nan, nan) angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -1.252, -0.773, -0.092) ( nan, nan, nan) torsion ( 0.163, -0.087, -1.485) ( 0.163, -0.087, -1.485) ( 0.00, 0.00, 0.01) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.094, 0.173, -0.021) ( nan, nan, nan) ( nan, nan, nan) electro ( 10.892, -11.244, 2.314) ( 10.892, -11.244, 2.314) ( 0.00, 0.00, 0.00) 36 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.346, -4.008, -2.268) ( nan, nan, nan) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( -nan, -nan, -nan) ( 0.231, -0.793, 0.486) ( nan, nan, nan) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.603, 8.868, -1.024) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.037, -1.435, -0.032) ( 0.037, -1.435, -0.032) ( 0.00, 0.00, 0.00) 37 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.438, -3.696, -1.713) ( nan, nan, nan) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -nan, -nan, -nan) ( -0.069, -0.301, 0.439) ( nan, nan, nan) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.279, 9.389, -0.423) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.012, -1.051, -0.184) ( -0.012, -1.051, -0.184) ( 0.00, 0.00, 0.00) 38 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.435, -0.766, 0.901) ( nan, nan, nan) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -0.157, 0.213, -0.446) ( nan, nan, nan) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.718, 0.191, 0.021) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.565, 0.090, -0.128) ( -0.565, 0.090, -0.128) ( 0.00, 0.00, 0.00) 39 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.864, 0.325, -0.865) ( nan, nan, nan) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -nan, -nan, -nan) ( -0.148, -0.179, 0.111) ( nan, nan, nan) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.686, 2.538, 0.402) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.284, -0.186, 0.169) ( -0.284, -0.186, 0.169) ( 0.00, 0.00, 0.00) 40 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.591, -0.811, 0.456) ( nan, nan, nan) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( -nan, -nan, -nan) ( 0.254, 0.177, -0.194) ( nan, nan, nan) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.501, 0.364, 0.417) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.462, 0.177, 0.261) ( 0.462, 0.177, 0.261) ( 0.00, 0.00, 0.00) 41 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.265, 0.213, -1.384) ( nan, nan, nan) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( -nan, -nan, -nan) ( 0.104, -0.149, 0.254) ( nan, nan, nan) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.698, 2.810, 1.193) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.367, -0.453, 0.335) ( 0.367, -0.453, 0.335) ( 0.00, 0.00, 0.00) 42 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.424, -0.120, 4.425) ( nan, nan, nan) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( -nan, -nan, -nan) ( 0.500, -0.190, -1.471) ( nan, nan, nan) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.044, 1.565, -2.679) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.628, -0.276, -1.275) ( 0.628, -0.276, -1.275) ( 0.00, 0.00, 0.00) not ok 24 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -1.120, -2.000, -37.269) (1074633.024, 2358320.780, -384922.212) (95949477.10, 117916139.00, 1032713.18) electro ( 3.970, 3.645, 2.084) ( 3.970, 3.645, 2.084) ( 0.00, 0.00, 0.00) 7 ( -1.803, -4.182, 2.932) ( -1.793, -4.172, 2.917) ( 0.54, 0.25, 0.50) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -2.824, -2.020, -0.157) ( -2.824, -2.020, -0.157) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( -0.259, -4.626, -1.201) ( -0.259, -4.626, -1.201) ( 0.00, 0.00, 0.00) electro ( 0.954, -4.018, -0.232) ( 0.954, -4.018, -0.232) ( 0.00, 0.00, 0.00) 8 (-17.646, -20.459, 7.122) (-17.677, -20.484, 7.256) ( 0.17, 0.12, 1.87) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -0.599, 1.135, -6.786) ( -0.599, 1.135, -6.786) ( 0.00, 0.00, 0.00) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw (-21.257, -21.048, 13.045) (-21.257, -21.048, 13.045) ( 0.00, 0.00, 0.00) electro ( 1.609, 1.775, -0.711) ( 1.609, 1.775, -0.711) ( 0.00, 0.00, 0.00) 9 (-1524.476, -1450.294, -372.842) (-1524.447, -1450.269, -372.843) ( 0.00, 0.00, 0.00) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.35, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-1520.421, -1436.827, -373.977) (-1520.398, -1436.808, -373.983) ( 0.00, 0.00, 0.00) electro ( -5.498, -6.140, -1.622) ( -5.498, -6.140, -1.622) ( 0.00, 0.00, 0.00) 10 ( 1.220, -3.449, 0.819) ( 1.247, -3.425, 0.737) ( 2.20, 0.70, 6.71) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 4.762, 1.093, 3.280) ( 4.762, 1.093, 3.280) ( 0.00, 0.01, 0.00) electro ( -0.337, -0.817, -0.012) ( -0.337, -0.817, -0.012) ( 0.00, 0.00, 0.00) 11 ( -7.693, 60.054, -3.542) ( -7.726, 60.024, -3.356) ( 0.43, 0.05, 5.25) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle (-20.471, -32.571, 3.182) (-20.469, -32.569, 3.184) ( 0.01, 0.01, 0.05) strbnd ( 10.650, 94.496, -9.508) ( 10.649, 94.496, -9.509) ( 0.01, 0.00, 0.01) torsion ( 0.058, 2.140, 5.439) ( 0.058, 2.140, 5.440) ( 0.00, 0.00, 0.00) oop ( 0.321, -0.345, -3.276) ( 0.282, -0.381, -3.096) ( 1.23, 1.24, 5.50) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.01, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.818, -10.404, 1.847) ( 0.831, -10.402, 1.819) ( 1.03, 0.03, 1.52) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.549, 14.354, -2.772) ( -5.549, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.112, -1.008, 0.261) ( 0.112, -1.008, 0.261) ( 0.00, 0.00, 0.00) 13 ( 2.795, -5.601, 1.088) ( 2.801, -5.594, 1.091) ( 0.24, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.433, 0.639, -0.010) ( 0.433, 0.639, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.302, -2.125, 0.085) ( -1.295, -2.118, 0.090) ( 0.52, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.773, 0.306, -0.100) ( -0.773, 0.306, -0.100) ( 0.00, 0.00, 0.00) 15 ( 3.070, -0.224, 0.342) ( 3.077, -0.218, 0.342) ( 0.22, 0.14, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.065, -0.085, 0.155) ( 1.065, -0.085, 0.155) ( 0.00, 0.00, 0.00) 16 ( 12.429, 1.927, 0.945) ( 12.433, 1.937, 0.968) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.345, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.096, 1.226, -0.131) ( -0.096, 1.226, -0.131) ( 0.00, 0.00, 0.00) 17 (-13.570, 41.002, -7.666) (-13.559, 41.003, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.785, 1.373, -1.831) (-15.785, 1.373, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.524, -1.155, -0.094) ( -0.524, -1.155, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.245, -1.262, 2.232) ( 44.240, -1.236, 2.354) ( 0.01, 2.07, 5.47) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.267, -9.676, 0.160) ( 5.267, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.331, 0.389, -0.092) ( -0.331, 0.389, -0.092) ( 0.00, 0.00, 0.00) 19 ( 68.291, 17.998, -0.258) ( 68.317, 17.962, -0.555) ( 0.04, 0.20, 7.66) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.544, 0.030, -3.380) ( 3.544, 0.030, -3.380) ( 0.00, 0.00, 0.00) electro ( -0.957, -0.238, 0.215) ( -0.957, -0.238, 0.215) ( 0.00, 0.00, 0.00) 20 (-65.041, 0.326, -2.855) (-65.047, 0.358, -2.686) ( 0.01, 1.04, 5.90) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.082, -0.059, -0.477) ( 0.082, -0.059, -0.477) ( 0.00, 0.00, 0.00) electro ( 1.992, -0.926, 1.284) ( 1.992, -0.926, 1.284) ( 0.00, 0.00, 0.00) 21 (-46.445, -33.804, 2.012) (-46.447, -33.780, 2.132) ( 0.00, 0.07, 5.97) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -2.961, -1.104, -2.539) ( -2.961, -1.104, -2.539) ( 0.01, 0.00, 0.00) electro ( -5.874, -0.836, 0.570) ( -5.874, -0.836, 0.570) ( 0.00, 0.00, 0.00) 22 ( -2.751, 4.185, -0.275) ( -2.748, 4.189, -0.274) ( 0.10, 0.10, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.908, 10.769, -1.469) ( -5.908, 10.769, -1.469) ( 0.00, 0.00, 0.00) electro ( 10.254, 0.446, -0.096) ( 10.254, 0.446, -0.096) ( 0.00, 0.00, 0.00) 23 (190608.497, 441921.878, 25276.838) (190608.657, 441923.311, 25276.717) ( 0.00, 0.00, 0.00) bond (190642.578, 442067.169, 25280.671) (190643.115, 442068.412, 25281.049) ( 0.00, 0.00, 0.00) angle (-14.973, 9.601, -54.979) (-14.973, 9.601, -54.979) ( 0.00, 0.00, 0.00) strbnd (-24.401, -149.402, 48.717) (-24.401, -149.402, 48.717) ( 0.00, 0.00, 0.00) torsion ( 4.843, -2.230, 2.467) ( 4.843, -2.230, 2.467) ( 0.00, 0.00, 0.00) oop ( 0.385, -0.202, 0.626) ( 0.008, -0.011, 0.127) (14.46, 3.85, 31.23) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.022, 0.800) ( -1.131, -0.019, 0.801) ( 0.07, 0.01, 0.04) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.331, 4.015) ( -0.476, -1.331, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.201, 0.308, 0.423) ( -0.200, 0.309, 0.425) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -2.000, -193797.329) ( 1.125, 28.351, 55.139) (200.47, 1517.57, 100.03) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-12.401, -26.149, -20.026) (-12.401, -26.148, -20.023) ( 0.01, 0.01, 0.01) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.833, -19.467, -27.162) (-10.833, -19.467, -27.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-46.190, -6.970, -11.817) (-46.187, -6.969, -11.817) ( 0.01, 0.02, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-46.271, -6.443, -12.122) (-46.270, -6.443, -12.122) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-1073032.586, -2356963.139, 385344.739) (-1073038.665, -2356818.287, 385304.285) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-1073032.570, -2356961.754, 385344.458) (-1073038.652, -2356816.903, 385304.003) ( 0.00, 0.01, 0.01) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.231, -2.880, -0.176) ( 0.233, -2.879, -0.175) ( 0.04, 0.04, 0.02) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.755, 3.436, 2.240) ( 1.755, 3.436, 2.240) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.839, -0.921, 0.340) ( 0.841, -0.920, 0.343) ( 0.09, 0.09, 0.08) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.940, 0.253, 0.315) ( 1.940, 0.253, 0.315) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.491, -0.967, 1.164) ( 0.492, -0.965, 1.165) ( 0.05, 0.20, 0.12) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.08) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.497, 0.129, 4.069) ( 5.497, 0.129, 4.069) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 3.687, -1.548, -0.275) ( 3.689, -1.545, -0.275) ( 0.05, 0.14, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.16, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.568, 0.557, 0.065) ( -0.568, 0.557, 0.065) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.251, -0.051, -0.248) ( 0.252, -0.050, -0.246) ( 0.02, 0.01, 0.06) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.225, -0.510, 0.240) ( -0.225, -0.510, 0.240) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.951, -0.203, 0.211) ( -2.951, -0.203, 0.211) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (-12892601.425, -12892628.085, -12892765.144) ( 94.805, 68.145, -68.914) (100.00, 100.00, 100.00) bond ( 25.573, 52.751, 35.953) ( 25.573, 52.752, 35.954) ( 0.00, 0.00, 0.00) angle ( 79.687, 28.249, -98.125) ( 79.687, 28.248, -98.125) ( 0.00, 0.00, 0.00) strbnd ( -8.316, -14.998, -6.597) ( -8.316, -14.998, -6.597) ( 0.00, 0.00, 0.00) torsion ( -0.088, -0.136, 0.262) ( -0.088, -0.136, 0.262) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.051, 2.279, -0.408) ( -2.051, 2.279, -0.408) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.725, -1.261, 0.260) ( 1.727, -1.258, 0.261) ( 0.10, 0.23, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.649, 0.091, 0.022) ( 0.649, 0.091, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.832, 0.294, -0.349) ( -1.828, 0.294, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.00) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.754, -0.165, 0.089) ( 0.754, -0.165, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.476, 1.617, -0.425) ( -1.475, 1.621, -0.423) ( 0.07, 0.21, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.711, 0.128) ( 0.196, -0.711, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.046, -0.596, 0.066) ( -0.046, -0.596, 0.066) ( 0.00, 0.00, 0.00) 38 ( 0.231, 1.233, -0.022) ( 0.233, 1.236, -0.019) ( 0.04, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.04, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.524, 0.041) ( -0.358, -0.524, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.355, 1.833, -0.459) ( -1.355, 1.833, -0.459) ( 0.00, 0.00, 0.00) 39 ( 4.100, -12.743, 1.744) ( 4.107, -12.747, 1.685) ( 0.19, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.784, -0.126, 0.433) ( 5.784, -0.126, 0.433) ( 0.00, 0.00, 0.00) electro ( -6.366, 3.321, -0.290) ( -6.366, 3.321, -0.290) ( 0.00, 0.00, 0.00) not ok 28 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 10 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.000, -0.000, 0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, 0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-11.069, 2.550, -4.949) ( nan, nan, nan) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( -nan, -nan, -nan) ( 17.267, -10.878, 11.807) ( nan, nan, nan) torsion ( 2.910, 2.360, 12.727) ( 2.910, 2.360, 12.727) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 0.498, -1.392, -1.151) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.462, 0.465, -2.336) ( 0.462, 0.465, -2.336) ( 0.00, 0.00, 0.00) 12 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 4.029, -3.185, -9.307) ( nan, nan, nan) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -nan, -nan, -nan) ( -5.006, 4.101, 11.331) ( nan, nan, nan) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.431, -3.270, -2.026) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -2.456, 4.363, -8.924) ( nan, nan, nan) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-14.952, 10.444, -24.237) ( nan, nan, nan) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.669, -3.522, 3.786) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.529, -1.381, -1.373) ( 0.529, -1.381, -1.373) ( 0.00, 0.00, 0.00) 14 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 2.609, 8.883, -3.190) ( nan, nan, nan) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -4.852, -11.840, 5.276) ( nan, nan, nan) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.545, -1.815, 3.160) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.096, -0.737, 1.701) ( -0.096, -0.737, 1.701) ( 0.00, 0.00, 0.00) 15 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 2.270, 0.919, 3.532) ( nan, nan, nan) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 4.938, 2.167, 7.080) ( nan, nan, nan) torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) vdw ( 0.614, -0.517, 0.681) ( nan, nan, nan) ( nan, nan, nan) electro ( -5.509, -8.029, 1.910) ( -5.509, -8.029, 1.910) ( 0.00, 0.00, 0.00) 16 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 12.567, -2.116, -0.282) ( nan, nan, nan) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( -6.059, 0.924, 0.108) ( nan, nan, nan) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.521, -1.608, -0.650) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 0.001, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-5455.438, -3805.315, -3076.856) ( nan, nan, nan) angle ( -6.041, -43.415, 64.404) ( -6.041, -43.415, 64.404) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 2.665, 10.038, 11.409) ( nan, nan, nan) torsion ( 0.072, -0.063, -0.050) ( 0.072, -0.063, -0.050) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (211.243, -74.958, 178.597) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.412, 8.072, -8.782) ( nan, nan, nan) angle ( 20.019, -3.288, -2.082) ( 20.020, -3.288, -2.081) ( 0.00, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( 16.634, 7.155, 15.394) ( nan, nan, nan) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.957, -1.506, -0.420) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 4.298, -5.556, 10.880) ( nan, nan, nan) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -0.222, 0.518, -1.052) ( nan, nan, nan) torsion ( 0.978, -0.595, -0.690) ( 0.978, -0.595, -0.690) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.024, 1.178, -0.719) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.205, 8.145, 12.539) ( nan, nan, nan) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( -0.027, -1.112, -1.794) ( nan, nan, nan) torsion ( -0.522, -0.920, 0.606) ( -0.522, -0.920, 0.606) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.185, -0.782, -2.847) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -4.767, -11.719, 2.019) ( nan, nan, nan) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 0.618, 1.701, -0.398) ( nan, nan, nan) torsion ( 0.094, 0.107, 0.844) ( 0.094, 0.107, 0.844) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.234, 5.595, -8.317) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 10.517, -3.031, -3.787) ( nan, nan, nan) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -4.687, 1.352, 1.833) ( nan, nan, nan) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.652, 1.863, 1.335) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.691, 5.904, -11.060) ( nan, nan, nan) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 1.489, -2.332, 4.677) ( nan, nan, nan) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-51.539, 4.997, 58.246) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -4.182, -9.277, -1.526) ( nan, nan, nan) angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 2.112, 4.668, 0.929) ( nan, nan, nan) torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.219, 13.290, 3.062) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.517, -0.903, 0.502) ( nan, nan, nan) angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 4.247, 7.387, -3.525) ( nan, nan, nan) torsion ( -1.625, 2.721, 3.222) ( -1.625, 2.721, 3.222) ( 0.00, 0.00, 0.00) oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) vdw ( 1.101, 0.585, -0.464) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.373, 0.680, -0.489) ( 0.373, 0.680, -0.489) ( 0.00, 0.00, 0.00) 26 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.513, 0.130, 0.248) ( nan, nan, nan) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -3.764, -0.803, -0.766) ( nan, nan, nan) torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 1.058, -0.060, 0.142) ( nan, nan, nan) ( nan, nan, nan) electro ( 1.280, 0.269, 0.814) ( 1.280, 0.269, 0.814) ( 0.00, 0.00, 0.00) 27 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.257, 0.039, -1.078) ( nan, nan, nan) angle ( 0.920, -0.146, -0.224) ( 0.920, -0.146, -0.224) ( 0.03, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.259, -1.638, 0.002) ( -0.259, -1.638, 0.002) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.557, 0.344, 2.801) ( -0.557, 0.344, 2.801) ( 0.00, 0.00, 0.00) electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 28 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.524, -2.430, 2.304) ( -0.524, -2.430, 2.304) ( 0.00, 0.00, 0.00) electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 29 ( -1.180, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (7972.567, -14418.670, 1420.170) ( nan, nan, nan) angle (-78.715, -44.030, -5.138) (-78.715, -44.030, -5.139) ( 0.00, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( 6.713, 15.171, 3.538) ( nan, nan, nan) torsion ( -0.296, -0.144, 0.203) ( -0.296, -0.144, 0.203) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-68.414, -902.386, -131.938) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.481, 11.560, 2.165) ( nan, nan, nan) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 0.626, -4.365, -1.021) ( nan, nan, nan) torsion ( -0.135, -0.004, -0.072) ( -0.135, -0.004, -0.072) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.016, -0.699, -1.901) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 5.177, -2.757, 10.227) ( nan, nan, nan) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -2.072, 1.072, -4.471) ( nan, nan, nan) torsion ( -1.046, -1.822, 0.039) ( -1.046, -1.822, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.384, -1.491, -1.915) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-10.687, -3.803, 2.338) ( nan, nan, nan) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 3.553, 1.168, -0.972) ( nan, nan, nan) torsion ( -0.082, 0.167, -0.101) ( -0.082, 0.167, -0.101) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.581, -0.863, -2.230) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -4.753, -12.507, 5.561) ( nan, nan, nan) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 2.809, 8.054, -3.331) ( nan, nan, nan) torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.014, 0.059, -0.035) ( nan, nan, nan) ( nan, nan, nan) electro ( 6.006, 6.682, 0.562) ( 6.006, 6.682, 0.563) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.050, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 13.48, 0.00) 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion (-111486.143, -111481.893, -111488.583) ( 0.495, 4.745, -1.945) (100.00, 100.00, 100.00) oop (-11.216, 39.679, 8.964) ( -7.760, 34.050, 4.627) (30.81, 14.19, 48.38) vdw (236.484, -208.149, 371.386) (236.486, -208.147, 371.390) ( 0.00, 0.00, 0.00) electro ( 10.476, -2.241, 10.744) ( 10.476, -2.241, 10.744) ( 0.00, 0.00, 0.00) 17 ( -0.249, -0.006, -1.080) ( -0.244, -0.002, -1.076) ( 0.12, 0.00, 0.42) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.432, 1.065, -0.805) ( 0.432, 1.065, -0.805) ( 0.00, 0.00, 0.00) electro ( -0.189, -3.710, 0.922) ( -0.189, -3.710, 0.922) ( 0.00, 0.00, 0.00) 18 ( -1.069, 5.590, -3.617) ( -0.673, 4.860, -3.962) (37.01, 13.06, 9.54) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.588, -0.959, 1.639) ( 2.588, -0.959, 1.639) ( 0.00, 0.00, 0.00) oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) vdw ( -1.854, -1.496, 1.797) ( -1.854, -1.496, 1.797) ( 0.00, 0.00, 0.00) electro ( -6.417, 2.147, -3.112) ( -6.417, 2.147, -3.112) ( 0.00, 0.00, 0.00) 19 ( 0.008, -0.053, 0.032) ( 0.014, -0.048, 0.037) ( 0.00, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.137, 0.575, -7.647) ( 3.137, 0.575, -7.647) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.063, 0.025, -0.090) ( 0.068, 0.031, -0.084) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.763, 4.371, 0.552) ( 2.763, 4.371, 0.552) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 2.714, -1.330, -4.497) ( 1.752, -1.508, -3.702) (35.44, 13.38, 17.68) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.970, -4.521, 6.605) ( -2.970, -4.521, 6.605) ( 0.00, 0.00, 0.00) electro ( 2.494, -2.322, -1.168) ( 2.494, -2.322, -1.168) ( 0.00, 0.00, 0.00) 22 ( -1.391, -0.124, 0.232) ( -1.390, -0.123, 0.235) ( 0.06, 0.02, 0.06) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.728, 0.417, 4.661) ( 0.729, 0.417, 4.661) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.354, 1.055, 1.570) ( -2.160, 1.101, 1.407) ( 8.21, 4.35, 10.39) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.673, -3.847, 1.601) ( 1.673, -3.847, 1.601) ( 0.00, 0.00, 0.00) electro ( 1.864, 0.851, 1.352) ( 1.864, 0.851, 1.352) ( 0.00, 0.00, 0.00) 24 ( 0.005, 0.003, -0.054) ( 0.007, 0.005, -0.053) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.330, 1.698, 1.256) ( 2.330, 1.698, 1.256) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.011, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.477, 1.704, 1.747) ( 3.477, 1.704, 1.747) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.021, 0.033, -0.064) ( 0.022, 0.035, -0.062) ( 0.00, 0.01, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.298, 1.919, 2.399) ( 3.298, 1.919, 2.399) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.073, -1.282, -3.177) ( 2.073, -1.282, -3.177) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.039, -0.054, -0.009) ( -0.037, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.366, -3.135, -3.181) ( 2.366, -3.135, -3.181) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.013, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.531, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 1.010, -0.740, -0.700) ( 1.010, -0.735, -0.700) ( 0.06, 0.37, 0.03) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.107, 0.075, 0.091) ( 0.107, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -8.600, -3.708, -10.347) ( -8.600, -3.708, -10.347) ( 0.00, 0.00, 0.00) 31 ( -0.432, 0.668, 2.953) ( 0.043, 0.771, 2.572) (20.51, 6.84, 12.90) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.200, -3.735, 0.947) ( 1.200, -3.735, 0.947) ( 0.00, 0.00, 0.00) electro ( 13.266, -1.431, 13.031) ( 13.266, -1.431, 13.031) ( 0.00, 0.00, 0.00) not ok 32 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.000, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw (75625.760, 75625.688, 75625.782) ( 0.007, -0.065, 0.029) (100.00, 100.00, 100.00) electro ( 0.313, -0.229, -0.063) ( 0.313, -0.229, -0.063) ( 0.00, 0.00, 0.00) 20 ( 0.103, 0.599, -0.061) ( 0.104, 0.601, -0.060) ( 0.01, 0.16, 0.01) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.500, 1.732, -1.214) ( 1.500, 1.732, -1.214) ( 0.00, 0.00, 0.00) electro ( 0.309, 0.176, 0.158) ( 0.309, 0.176, 0.158) ( 0.00, 0.00, 0.00) 21 ( 0.013, 0.279, -0.064) ( 0.015, 0.281, -0.063) ( 0.00, 0.05, 0.01) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.681, 0.170, -0.176) ( 0.681, 0.170, -0.176) ( 0.00, 0.00, 0.00) electro ( 1.057, 0.764, -0.461) ( 1.057, 0.764, -0.461) ( 0.00, 0.00, 0.00) 22 ( -0.001, -0.010, 0.010) ( -0.000, -0.008, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.008, -0.002) ( -0.000, -0.007, -0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.400, 2.296, 2.013) ( 0.400, 2.296, 2.013) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.005, -0.001) ( 0.018, 0.006, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.553, 3.891) ( 4.624, 1.553, 3.891) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.045, 0.029, -0.036) ( 0.047, 0.030, -0.035) ( 0.01, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.04, 0.05) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.226, -1.063, -3.431) ( -0.226, -1.063, -3.431) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -1.862, 0.848, 0.832) ( -1.860, 0.849, 0.834) ( 0.11, 0.05, 0.15) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.896, -2.274, -3.041) ( 1.896, -2.274, -3.041) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.042, -0.032, 0.009) ( 0.043, -0.029, 0.010) ( 0.00, 0.01, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.435, -2.305, -2.026) ( -0.435, -2.305, -2.026) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 34 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 2 ( -1.120, -23850428.735, -8903829.491) (-2658329.613, -3565618.790, -736387.871) (237350758.33, 85.05, 91.73) bond (-2658268.938, -3566380.662, -736624.242) (-2658264.045, -3566373.914, -736621.445) ( 0.00, 0.00, 0.00) angle (-50.015, -20.507, -37.390) (-50.015, -20.507, -37.390) ( 0.00, 0.00, 0.00) strbnd (384.929, 539.827, 135.422) (384.929, 539.827, 135.422) ( 0.00, 0.00, 0.00) torsion ( 1.258, -0.505, -0.643) ( 1.258, -0.505, -0.643) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-398.551, 238.834, 134.902) (-398.545, 238.837, 134.901) ( 0.00, 0.00, 0.00) electro ( -3.195, -2.528, 1.284) ( -3.195, -2.528, 1.284) ( 0.00, 0.00, 0.00) 3 (891509.971, 1193271.267, 380588.907) (891511.448, 1193273.289, 380589.816) ( 0.00, 0.00, 0.00) bond (891921.543, 1193796.038, 380836.782) (891923.018, 1193798.059, 380837.692) ( 0.00, 0.00, 0.00) angle ( -4.796, 42.386, -68.251) ( -4.794, 42.387, -68.250) ( 0.03, 0.00, 0.00) strbnd (-396.930, -563.840, -188.476) (-396.931, -563.841, -188.478) ( 0.00, 0.00, 0.00) torsion ( 0.590, -0.839, 1.635) ( 0.590, -0.839, 1.635) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-164.911, -160.376, -160.364) ( 0.006, -0.018, 0.003) (100.00, 99.99, 100.00) electro ( 0.085, -0.101, 0.115) ( 0.085, -0.101, 0.115) ( 0.00, 0.00, 0.00) 4 (2666151.167, 6604450.919, 664851.511) (2666154.462, 6604458.431, 664854.037) ( 0.00, 0.00, 0.00) bond (2666331.691, 6605339.578, 664550.032) (2666334.989, 6605347.091, 664552.558) ( 0.00, 0.00, 0.00) angle ( 4.821, 75.034, -1.857) ( 4.821, 75.035, -1.856) ( 0.00, 0.00, 0.06) strbnd (-174.593, -956.723, 323.054) (-174.595, -956.725, 323.055) ( 0.00, 0.00, 0.00) torsion ( 2.473, -0.690, -1.384) ( 2.473, -0.690, -1.384) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 5 ( 52.470, 294.065, 31.826) ( 52.476, 294.070, 31.830) ( 0.01, 0.00, 0.01) bond ( 13.334, 0.627, -1.308) ( 13.339, 0.633, -1.305) ( 0.04, 0.37, 0.26) angle ( -0.974, -105.527, -21.017) ( -0.972, -105.525, -21.015) ( 0.19, 0.00, 0.01) strbnd ( 35.319, 396.262, 54.994) ( 35.317, 396.261, 54.994) ( 0.00, 0.00, 0.00) torsion ( 0.974, -0.732, -0.670) ( 0.974, -0.732, -0.670) ( 0.00, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.688, 3.074, 0.917) ( 4.688, 3.074, 0.917) ( 0.00, 0.00, 0.00) electro ( -0.870, 0.358, -1.090) ( -0.870, 0.358, -1.090) ( 0.00, 0.00, 0.00) 6 ( 62.720, 113.441, -4.214) ( 62.724, 113.448, -4.210) ( 0.01, 0.01, 0.10) bond ( 5.776, 7.667, -25.089) ( 5.778, 7.670, -25.086) ( 0.05, 0.04, 0.01) angle (-33.616, -61.141, -41.566) (-33.614, -61.139, -41.563) ( 0.01, 0.00, 0.01) strbnd ( 85.099, 162.940, 57.233) ( 85.098, 162.940, 57.232) ( 0.00, 0.00, 0.00) torsion ( 2.315, 0.970, 0.248) ( 2.315, 0.970, 0.248) ( 0.00, 0.01, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.656, -1.801, -4.382) ( 0.656, -1.801, -4.382) ( 0.00, 0.00, 0.00) electro ( 2.490, 4.808, 9.342) ( 2.490, 4.808, 9.342) ( 0.00, 0.00, 0.00) 7 ( 22.091, 350.553, -277.694) ( 22.095, 350.557, -277.688) ( 0.02, 0.00, 0.00) bond ( -5.767, -6.150, -8.389) ( -5.762, -6.144, -8.385) ( 0.09, 0.09, 0.05) angle ( 4.142, 29.582, -32.974) ( 4.143, 29.584, -32.972) ( 0.04, 0.01, 0.01) strbnd ( 29.738, 326.582, -233.319) ( 29.736, 326.580, -233.319) ( 0.01, 0.00, 0.00) torsion ( -1.953, 0.867, 0.632) ( -1.953, 0.867, 0.632) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.361, -0.596, -5.184) ( -4.361, -0.596, -5.184) ( 0.00, 0.00, 0.00) electro ( 0.292, 0.267, 1.541) ( 0.292, 0.267, 1.541) ( 0.00, 0.00, 0.00) 8 ( 23.842, 8.114, 130.728) ( 23.845, 8.115, 130.778) ( 0.01, 0.01, 0.04) bond ( 11.387, -12.341, -10.200) ( 11.388, -12.332, -10.191) ( 0.01, 0.08, 0.09) angle (-53.481, -149.619, 171.291) (-53.479, -149.616, 171.294) ( 0.00, 0.00, 0.00) strbnd ( 86.728, 165.589, -32.614) ( 86.727, 165.587, -32.615) ( 0.00, 0.00, 0.00) torsion ( -6.484, 0.771, 3.423) ( -6.484, 0.771, 3.423) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.521, 1.278, 4.565) ( 1.521, 1.278, 4.565) ( 0.01, 0.00, 0.00) electro (-15.824, 2.380, -5.508) (-15.824, 2.380, -5.508) ( 0.00, 0.00, 0.00) 9 ( 12.167, -18.474, -6.171) ( 12.167, -18.473, -6.166) ( 0.00, 0.01, 0.07) bond ( 1.484, 1.599, -4.387) ( 1.486, 1.600, -4.380) ( 0.11, 0.09, 0.16) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( 2.359, -1.822, 0.134) ( 2.359, -1.822, 0.134) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.473, 0.717, 1.224) ( 0.473, 0.717, 1.224) ( 0.00, 0.00, 0.00) electro ( 2.533, 0.646, -2.280) ( 2.533, 0.646, -2.280) ( 0.00, 0.00, 0.00) 10 ( 16.414, 0.860, -16.534) ( 16.413, 0.866, -16.537) ( 0.00, 0.54, 0.01) bond ( 0.308, -3.129, 0.484) ( 0.309, -3.121, 0.485) ( 0.02, 0.27, 0.04) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -0.944, -0.159, -0.421) ( -0.944, -0.159, -0.421) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.976, 2.766, 2.627) ( -2.976, 2.766, 2.627) ( 0.00, 0.00, 0.00) electro ( 3.603, -0.749, -2.479) ( 3.603, -0.749, -2.479) ( 0.00, 0.00, 0.00) 11 (-10.376, -8.115, -6.263) (-10.371, -8.086, -6.374) ( 0.04, 0.36, 1.77) bond ( -6.710, 1.922, 1.058) ( -6.705, 1.927, 1.060) ( 0.07, 0.22, 0.17) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.445, 0.437, 4.057) ( 0.445, 0.437, 4.058) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw ( -9.524, 2.918, 3.026) ( -9.524, 2.918, 3.026) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.038, -0.043) ( -0.014, -0.038, -0.043) ( 0.00, 0.00, 0.00) 12 (-19.950, -0.624, -1.955) (-19.942, -0.631, -1.894) ( 0.04, 0.40, 3.13) bond ( 1.922, 0.916, 0.031) ( 1.927, 0.922, 0.032) ( 0.26, 0.48, 0.00) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.690, -10.603, -1.645) ( -6.690, -10.603, -1.645) ( 0.00, 0.00, 0.00) electro ( 5.107, -1.733, -0.814) ( 5.107, -1.733, -0.814) ( 0.00, 0.00, 0.00) 13 ( 11.781, -18.337, -9.122) ( 11.790, -18.346, -9.073) ( 0.08, 0.05, 0.54) bond ( 3.555, 7.205, 1.481) ( 3.562, 7.211, 1.482) ( 0.18, 0.08, 0.03) angle (2499.360, 3514.160, 3562.172) ( 18.606, -61.791, -11.383) (99.26, 101.76, 100.32) strbnd ( 39.026, -92.217, -9.487) ( 39.026, -92.217, -9.487) ( 0.00, 0.00, 0.00) torsion ( -0.211, 1.067, -0.793) ( -0.211, 1.067, -0.793) ( 0.00, 0.00, 0.00) oop ( -0.648, 1.535, -0.707) ( -0.555, 1.457, -0.658) ( 6.07, 5.12, 3.43) vdw ( 0.007, 0.000, -0.047) ( 0.007, 0.000, -0.047) ( 0.00, 0.00, 0.00) electro ( 0.467, 0.220, 0.467) ( 0.467, 0.220, 0.467) ( 0.00, 0.00, 0.00) 14 (-258687.785, 244938.362, 756290.790) (-258688.344, 244938.396, 756292.789) ( 0.00, 0.00, 0.00) bond (-151040294817.272, -151040840154.050, -151038966449.417) (146132.865, -399203.784, 1474502.586) (100.00, 100.00, 100.00) angle ( 57.136, 4.882, 19.263) ( 57.136, 4.882, 19.263) ( 0.00, 0.00, 0.00) strbnd (-205.299, 270.536, -0.488) (-205.299, 270.536, -0.489) ( 0.00, 0.00, 0.02) torsion ( 0.649, 4.245, -0.037) ( 0.649, 4.245, -0.037) ( 0.00, 0.00, 0.00) oop ( -0.746, 0.903, 1.612) ( -0.778, 0.695, 1.430) ( 2.46, 18.80, 11.29) vdw ( -3.231, -1.231, -4.747) ( -3.230, -1.231, -4.747) ( 0.00, 0.01, 0.00) electro ( -0.108, -0.030, 0.111) ( -0.108, -0.030, 0.111) ( 0.00, 0.00, 0.00) 15 (-16486.026, 20206.957, -19194.452) (-16486.231, 20206.468, -19195.535) ( 0.00, 0.00, 0.01) bond (-16476.141, 20147.957, -18841.329) (-16476.043, 20148.076, -18841.221) ( 0.00, 0.00, 0.00) angle (-65.775, 119.080, -40.838) (-65.775, 119.081, -40.837) ( 0.00, 0.00, 0.00) strbnd ( 55.203, -60.848, -318.136) ( 55.203, -60.848, -318.136) ( 0.00, 0.00, 0.00) torsion ( -3.655, -10.791, -2.571) ( -3.655, -10.791, -2.571) ( 0.00, 0.00, 0.02) oop ( -0.142, 2.073, 7.630) ( -0.446, 1.464, 6.438) ( 4.32, 29.39, 15.62) vdw ( 6.484, 9.348, 1.079) ( 6.484, 9.348, 1.079) ( 0.00, 0.00, 0.00) electro ( -1.999, 0.138, -0.287) ( -1.999, 0.138, -0.287) ( 0.00, 0.00, 0.00) 16 ( 29.832, -155.866, 183.028) ( 30.126, -154.994, 184.286) ( 0.98, 0.56, 0.69) bond ( 8.237, -4.436, -0.408) ( 8.242, -4.433, -0.410) ( 0.06, 0.08, 0.07) angle (-30.977, -65.230, 116.232) (-30.975, -65.229, 116.232) ( 0.01, 0.00, 0.00) strbnd ( 52.293, -80.655, 70.730) ( 52.293, -80.655, 70.730) ( 0.00, 0.00, 0.00) torsion ( 1.463, 5.139, 3.108) ( 1.463, 5.139, 3.109) ( 0.00, 0.00, 0.02) oop ( -0.906, -2.312, -6.064) ( -0.618, -1.445, -4.805) (26.10, 37.51, 20.76) vdw ( -3.651, -6.709, -0.075) ( -3.651, -6.709, -0.075) ( 0.00, 0.00, 0.00) electro ( 3.372, -1.663, -0.495) ( 3.372, -1.663, -0.495) ( 0.00, 0.00, 0.00) 17 (-150184.269, 164721.949, -69282.834) (-150183.759, 164722.519, -69282.560) ( 0.00, 0.00, 0.00) bond (-150477.052, 164853.528, -69674.554) (-150476.562, 164854.076, -69674.283) ( 0.00, 0.00, 0.00) angle ( 67.486, -2.305, -72.995) ( 67.486, -2.305, -72.995) ( 0.00, 0.00, 0.00) strbnd (233.243, -118.978, 457.863) (233.242, -118.978, 457.862) ( 0.00, 0.00, 0.00) torsion ( -8.782, -4.219, 8.627) ( -8.783, -4.219, 8.627) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.031, -0.006) ( -0.009, -0.009, -0.002) ( 0.07, 0.07, 0.00) vdw ( 0.333, -8.190, -5.813) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) electro ( 0.533, 2.144, 4.043) ( 0.533, 2.144, 4.043) ( 0.00, 0.00, 0.00) 18 (-120.685, -23.170, -148.487) (-120.679, -23.166, -148.483) ( 0.00, 0.02, 0.00) bond ( 8.725, -11.933, -3.140) ( 8.729, -11.929, -3.136) ( 0.05, 0.03, 0.13) angle (-16.127, -6.570, -37.503) (-16.125, -6.568, -37.501) ( 0.01, 0.03, 0.00) strbnd (-124.096, -6.580, -100.677) (-124.097, -6.581, -100.678) ( 0.00, 0.02, 0.00) torsion ( 5.935, 3.316, -6.825) ( 5.935, 3.316, -6.825) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.095, 0.287, 0.281) ( 3.095, 0.287, 0.281) ( 0.00, 0.00, 0.00) electro ( 1.785, -1.690, -0.624) ( 1.785, -1.690, -0.624) ( 0.00, 0.00, 0.00) 19 ( -0.185, -7.150, 5.652) ( -0.180, -7.146, 5.656) ( 0.09, 0.05, 0.08) bond ( 1.122, -2.080, 3.281) ( 1.125, -2.077, 3.285) ( 0.30, 0.14, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.254, -4.192, -2.072) ( 2.254, -4.192, -2.072) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.585, 0.126, 0.420) ( 0.585, 0.126, 0.420) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -8.953, 57.717, -7.942) ( -8.777, 57.641, -8.176) ( 1.96, 0.13, 2.95) bond (-25.049, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.02) angle ( 39.717, 26.060, 28.709) ( 39.719, 26.062, 28.709) ( 0.01, 0.01, 0.00) strbnd (-23.792, 43.810, -28.022) (-23.793, 43.810, -28.022) ( 0.00, 0.00, 0.00) torsion ( -1.713, 1.047, 1.693) ( -1.713, 1.047, 1.694) ( 0.01, 0.00, 0.06) oop ( 1.013, -0.640, -1.148) ( 1.181, -0.723, -1.386) (16.61, 5.35, 20.71) vdw ( -7.627, -5.843, -2.052) ( -7.627, -5.843, -2.052) ( 0.00, 0.00, 0.00) electro ( 8.499, -1.418, 2.110) ( 8.499, -1.418, 2.110) ( 0.00, 0.00, 0.00) 21 (-22.560, 29.160, -14.254) (-22.590, 29.173, -14.166) ( 0.13, 0.04, 0.62) bond ( 1.411, -0.192, 0.528) ( 1.413, -0.184, 0.530) ( 0.15, 0.17, 0.11) angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) torsion ( 0.499, -0.057, -1.307) ( 0.499, -0.057, -1.306) ( 0.01, 0.00, 0.06) oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) vdw ( 5.247, 6.879, -1.281) ( 5.247, 6.879, -1.281) ( 0.00, 0.00, 0.00) electro ( 4.168, -1.218, 2.785) ( 4.168, -1.218, 2.785) ( 0.00, 0.00, 0.00) 22 ( 26.557, -5.686, 11.577) ( 26.535, -5.672, 11.647) ( 0.08, 0.24, 0.60) bond ( 5.879, -7.279, 2.739) ( 5.883, -7.273, 2.738) ( 0.08, 0.09, 0.03) angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) vdw ( -2.067, 15.063, 0.250) ( -2.067, 15.064, 0.250) ( 0.00, 0.00, 0.00) electro ( 1.392, -2.661, 0.585) ( 1.392, -2.661, 0.585) ( 0.00, 0.00, 0.00) 23 (-40296664064.652, -40296776887.809, -40296980745.851) (425065.818, 312245.797, 108386.322) (100.00, 100.00, 100.00) bond (346850.815, 200933.999, 56652.921) (346852.212, 200934.763, 56653.351) ( 0.00, 0.00, 0.00) angle ( 61.465, 139.418, 223.225) ( 61.465, 139.417, 223.225) ( 0.00, 0.00, 0.00) strbnd (-634.673, -337.120, -132.276) (-634.673, -337.120, -132.277) ( 0.00, 0.00, 0.00) torsion ( 6.907, -5.687, -12.881) ( 6.907, -5.687, -12.881) ( 0.00, 0.00, 0.00) oop ( 0.906, -0.352, -6.067) ( 0.557, -0.479, -2.721) (31.65, 4.49, 55.15) vdw (78776.884, 111481.719, 51650.937) (78777.562, 111485.944, 51650.588) ( 0.00, 0.00, 0.00) electro ( 1.789, 28.959, 7.037) ( 1.789, 28.959, 7.037) ( 0.01, 0.00, 0.00) 24 (-79571.968, -10928.969, -15405.904) (-79570.813, -10930.575, -15408.284) ( 0.00, 0.01, 0.02) bond (-79748.766, -11198.275, -15424.344) (-79748.341, -11198.174, -15424.239) ( 0.00, 0.00, 0.00) angle (-153.903, 6.119, 17.251) (-153.904, 6.122, 17.249) ( 0.00, 0.06, 0.01) strbnd (340.783, 260.729, 4.714) (340.782, 260.727, 4.713) ( 0.00, 0.00, 0.02) torsion ( 0.571, 3.631, -5.618) ( 0.571, 3.631, -5.617) ( 0.00, 0.00, 0.01) oop ( -1.546, 1.303, 5.485) ( -0.812, -0.402, 3.004) (47.49, 130.83, 45.23) vdw ( 3.501, -4.826, 1.635) ( 3.501, -4.826, 1.635) ( 0.00, 0.00, 0.00) electro (-12.611, 2.347, -5.029) (-12.611, 2.347, -5.029) ( 0.00, 0.00, 0.00) 25 ( 84.035, -261.946, -5.782) ( 84.515, -261.309, -8.605) ( 0.57, 0.24, 48.83) bond ( 8.287, 2.135, 2.728) ( 8.290, 2.140, 2.727) ( 0.04, 0.23, 0.05) angle (189.943, -286.096, -26.153) (189.943, -286.092, -26.155) ( 0.00, 0.00, 0.01) strbnd (-115.979, 28.991, -11.595) (-115.979, 28.991, -11.595) ( 0.00, 0.00, 0.00) torsion ( -2.742, -3.095, 15.291) ( -2.742, -3.095, 15.292) ( 0.01, 0.00, 0.01) oop ( -2.198, -0.071, 6.598) ( -1.725, 0.557, 3.775) (21.53, 4.43, 42.79) vdw ( 5.381, -11.702, 5.755) ( 5.381, -11.701, 5.755) ( 0.00, 0.00, 0.00) electro ( 1.346, 7.892, 1.596) ( 1.346, 7.892, 1.596) ( 0.00, 0.00, 0.00) 26 (-85.132, -24.016, -21.443) (-85.152, -24.005, -21.392) ( 0.02, 0.04, 0.24) bond (-24.694, 9.519, -10.385) (-24.690, 9.523, -10.387) ( 0.02, 0.04, 0.02) angle (-29.581, -22.323, -5.557) (-29.580, -22.321, -5.556) ( 0.01, 0.01, 0.01) strbnd (-38.815, -9.568, -2.150) (-38.816, -9.569, -2.150) ( 0.00, 0.01, 0.01) torsion ( 1.694, -1.073, -13.041) ( 1.694, -1.073, -13.040) ( 0.01, 0.00, 0.01) oop ( 3.171, 0.127, 1.245) ( 3.144, 0.131, 1.296) ( 0.82, 0.05, 4.11) vdw ( 2.408, -1.030, 8.477) ( 2.408, -1.030, 8.478) ( 0.00, 0.00, 0.00) electro ( 0.686, 0.332, -0.033) ( 0.686, 0.332, -0.033) ( 0.00, 0.00, 0.00) 27 (-183.088, -109.355, -32.707) (-183.101, -109.347, -32.659) ( 0.01, 0.01, 0.15) bond ( 18.802, -4.832, 7.512) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) angle ( 77.704, 87.147, 12.813) ( 77.705, 87.150, 12.813) ( 0.00, 0.00, 0.00) strbnd (-280.085, -192.930, -47.592) (-280.084, -192.932, -47.592) ( 0.00, 0.00, 0.00) torsion ( 1.822, -0.520, -5.253) ( 1.822, -0.520, -5.253) ( 0.00, 0.00, 0.00) oop ( 0.117, -0.066, -0.438) ( 0.100, -0.062, -0.390) ( 0.20, 0.02, 2.09) vdw ( 0.875, -1.430, 0.896) ( 0.875, -1.430, 0.896) ( 0.01, 0.00, 0.00) electro ( -2.327, 3.277, -0.645) ( -2.328, 3.277, -0.645) ( 0.00, 0.00, 0.00) 28 (-237428.686, -164079.072, -39960.974) (-237428.251, -164078.083, -39960.334) ( 0.00, 0.00, 0.00) bond (-237836.939, -164529.254, -39958.593) (-237836.141, -164528.737, -39958.320) ( 0.00, 0.00, 0.00) angle (-115.738, -23.795, 9.401) (-115.737, -23.793, 9.401) ( 0.00, 0.01, 0.00) strbnd (518.221, 483.751, -6.767) (518.221, 483.748, -6.769) ( 0.00, 0.00, 0.02) torsion ( 4.353, -4.798, -6.451) ( 4.353, -4.798, -6.451) ( 0.00, 0.00, 0.00) oop ( 0.040, -0.321, 0.621) ( -0.322, 0.151, 0.991) ( 1.47, 15.12, 22.95) vdw ( 0.131, 1.408, -0.111) ( 0.131, 1.408, -0.111) ( 0.00, 0.00, 0.00) electro ( 1.244, -6.063, 0.925) ( 1.244, -6.063, 0.925) ( 0.00, 0.00, 0.00) 29 (-64.503, -118.412, 19.459) (-65.224, -117.466, 22.143) ( 1.12, 0.80, 13.79) bond ( 4.739, -2.006, 1.988) ( 4.745, -2.005, 1.987) ( 0.14, 0.03, 0.04) angle (-13.191, -22.208, 9.093) (-13.191, -22.207, 9.093) ( 0.00, 0.00, 0.00) strbnd (-54.986, -88.573, 21.938) (-54.986, -88.574, 21.938) ( 0.00, 0.00, 0.00) torsion ( 0.722, -1.331, -3.068) ( 0.722, -1.331, -3.068) ( 0.00, 0.00, 0.00) oop ( 3.266, -0.800, -8.607) ( 2.542, 0.146, -5.922) (22.18, 75.65, 31.19) vdw ( -0.216, -3.490, 0.159) ( -0.216, -3.490, 0.159) ( 0.00, 0.00, 0.00) electro ( -4.839, -0.006, -2.044) ( -4.839, -0.006, -2.044) ( 0.00, 0.00, 0.00) 30 (-40.774, -203.298, 50.037) (-40.923, -203.196, 50.446) ( 0.37, 0.05, 0.82) bond ( -4.275, 0.279, -1.597) ( -4.272, 0.282, -1.594) ( 0.08, 0.08, 0.24) angle ( 9.827, -1.192, 8.708) ( 9.829, -1.190, 8.710) ( 0.02, 0.16, 0.02) strbnd (-50.948, -203.980, 41.253) (-50.951, -203.981, 41.252) ( 0.00, 0.00, 0.00) torsion ( -0.316, 0.223, 0.850) ( -0.316, 0.223, 0.850) ( 0.00, 0.00, 0.01) oop ( 0.331, -0.182, -0.890) ( 0.180, -0.085, -0.483) ( 5.01, 1.77, 36.26) vdw ( 2.569, 3.689, 0.692) ( 2.569, 3.689, 0.692) ( 0.00, 0.00, 0.00) electro ( 2.038, -2.135, 1.018) ( 2.038, -2.135, 1.018) ( 0.00, 0.00, 0.00) 31 ( 89.438, -16.038, -15.742) ( 89.459, -16.035, -15.773) ( 0.02, 0.02, 0.20) bond ( 2.316, -1.013, 0.463) ( 2.320, -1.009, 0.466) ( 0.17, 0.44, 0.13) angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) torsion ( -1.114, 0.392, 3.091) ( -1.113, 0.392, 3.091) ( 0.01, 0.00, 0.00) oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) vdw ( 88.523, -11.343, -20.945) ( 88.525, -11.343, -20.945) ( 0.00, 0.00, 0.00) electro ( 2.717, -1.723, -1.428) ( 2.717, -1.723, -1.428) ( 0.00, 0.00, 0.00) 32 ( 2.931, 10.023, -8.470) ( 2.935, 10.027, -8.467) ( 0.12, 0.04, 0.04) bond ( -0.396, 0.967, 0.155) ( -0.393, 0.971, 0.160) ( 0.12, 0.37, 0.07) angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.367, 0.890, -4.649) ( 2.367, 0.890, -4.649) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -0.453, -5.893, -6.926) ( -0.450, -5.889, -6.924) ( 0.15, 0.07, 0.03) bond ( -0.258, 0.739, -0.063) ( -0.253, 0.744, -0.060) ( 0.11, 0.33, 0.01) angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.600, 0.539, -6.516) ( -0.600, 0.539, -6.516) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (647697.267, 690029.947, 171909.653) (647698.569, 690031.346, 171910.299) ( 0.00, 0.00, 0.00) bond (647746.632, 690046.264, 171936.595) (647747.935, 690047.662, 171937.244) ( 0.00, 0.00, 0.00) angle (-43.944, 46.515, -21.127) (-43.944, 46.514, -21.127) ( 0.00, 0.00, 0.00) strbnd ( -1.480, -64.787, -8.930) ( -1.480, -64.787, -8.930) ( 0.00, 0.00, 0.00) torsion ( -0.177, 0.083, 0.331) ( -0.177, 0.083, 0.331) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.764, 1.872, 2.781) ( -3.764, 1.872, 2.781) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (835019.282, 1140693.271, 58811.586) (835020.765, 1140695.356, 58812.380) ( 0.00, 0.00, 0.00) bond (835066.873, 1140720.029, 58834.502) (835068.358, 1140722.115, 58835.297) ( 0.00, 0.00, 0.00) angle ( -8.719, 3.916, 47.835) ( -8.719, 3.916, 47.835) ( 0.00, 0.00, 0.00) strbnd (-35.393, -29.933, -70.882) (-35.393, -29.933, -70.882) ( 0.00, 0.00, 0.00) torsion ( -0.412, 0.296, 0.113) ( -0.412, 0.296, 0.113) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (76127.496, 76127.496, 76127.496) ( 0.000, -0.000, -0.000) (100.00, 100.00, 100.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (3931328.875, 7925608.096, -93054.245) (3931333.058, 7925616.251, -93051.360) ( 0.00, 0.00, 0.00) bond (3931323.689, 7925667.240, -93041.484) (3931327.871, 7925675.395, -93038.600) ( 0.00, 0.00, 0.00) angle (-38.118, 19.016, 9.192) (-38.118, 19.016, 9.192) ( 0.00, 0.00, 0.00) strbnd ( 44.480, -78.374, -24.845) ( 44.480, -78.374, -24.845) ( 0.00, 0.00, 0.00) torsion ( -0.237, 0.117, -0.035) ( -0.237, 0.117, -0.035) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.938, 0.097, 2.927) ( -0.938, 0.097, 2.927) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 1.342, 9215641.825, -80565.979) (3356065.218, 9215651.130, -80562.880) (250153836.98, 0.00, 0.00) bond (3356096.929, 9215687.163, -80551.995) (3356100.849, 9215696.469, -80548.899) ( 0.00, 0.00, 0.00) angle ( 13.676, -4.897, 9.525) ( 13.676, -4.897, 9.525) ( 0.00, 0.00, 0.00) strbnd (-47.494, -37.274, -27.505) (-47.494, -37.274, -27.505) ( 0.00, 0.00, 0.00) torsion ( 0.240, -0.088, -0.078) ( 0.241, -0.088, -0.078) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.053, -3.080, 4.076) ( -2.053, -3.080, 4.076) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( -0.879, -3.895, 12.425) ( -0.881, -3.892, 12.426) ( 0.15, 0.07, 0.02) bond ( -3.387, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.04, 0.01, 0.01) angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) torsion ( 0.189, 0.617, 0.288) ( 0.189, 0.617, 0.288) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.535, 0.927, -0.719) ( 2.535, 0.927, -0.719) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -4.287, 11.614, -0.091) ( -4.288, 11.616, -0.090) ( 0.01, 0.01, 0.01) bond ( -5.175, 13.998, -0.757) ( -5.174, 14.001, -0.756) ( 0.02, 0.02, 0.04) angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) torsion ( -0.953, -0.299, 0.978) ( -0.953, -0.299, 0.978) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.740, -1.172, -0.829) ( 2.740, -1.172, -0.829) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (-14.211, 0.128, 1.130) (-14.207, 0.129, 1.130) ( 0.03, 0.01, 0.04) bond (-15.160, 0.767, 2.380) (-15.158, 0.766, 2.378) ( 0.01, 0.11, 0.08) angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) torsion ( -0.093, -0.708, -0.365) ( -0.093, -0.708, -0.365) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.144, 0.218, -3.645) ( 0.144, 0.218, -3.645) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 2.714, -12.587, 2.772) ( 2.715, -12.585, 2.773) ( 0.06, 0.02, 0.04) bond ( 4.151, -14.362, 1.796) ( 4.150, -14.360, 1.795) ( 0.03, 0.01, 0.05) angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) torsion ( -1.451, -0.398, 0.172) ( -1.451, -0.398, 0.172) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.952, 1.834, -1.968) ( 0.952, 1.834, -1.968) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( -5.241, 11.556, 0.162) ( -5.241, 11.560, 0.164) ( 0.00, 0.03, 0.02) bond ( -3.730, 13.030, -0.571) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.10) angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) torsion ( -0.714, -0.177, 0.621) ( -0.714, -0.177, 0.621) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.896, -1.619, -1.233) ( -1.896, -1.619, -1.233) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 12.915, -0.989, -0.818) ( 12.919, -0.988, -0.815) ( 0.03, 0.13, 0.23) bond ( 13.435, -0.727, -1.656) ( 13.437, -0.728, -1.655) ( 0.02, 0.04, 0.02) angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.462, -0.352) ( -0.018, 0.462, -0.352) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.107, -0.101, -0.668) ( -0.107, -0.101, -0.668) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -2.539, -5.721, 10.347) ( -2.539, -5.719, 10.352) ( 0.00, 0.02, 0.04) bond ( -2.734, -4.742, 12.408) ( -2.734, -4.742, 12.410) ( 0.00, 0.01, 0.01) angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.272, -0.561, -1.806) ( -2.272, -0.561, -1.806) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 (-53.187, 20.134, 185.053) (-53.283, 20.214, 185.152) ( 0.18, 0.40, 0.05) bond ( 9.307, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.01, 0.01, 0.01) angle ( 2.883, -0.980, -8.511) ( 2.883, -0.979, -8.511) ( 0.01, 0.02, 0.00) strbnd (-66.801, 17.294, 191.413) (-66.801, 17.294, 191.413) ( 0.00, 0.00, 0.00) torsion ( 2.424, -2.694, 1.175) ( 2.424, -2.694, 1.175) ( 0.00, 0.00, 0.01) oop ( 1.925, -1.653, -1.237) ( 1.827, -1.577, -1.140) ( 5.09, 4.62, 7.89) vdw ( 0.757, -1.882, -0.151) ( 0.757, -1.882, -0.151) ( 0.00, 0.00, 0.00) electro ( -3.682, 0.772, 0.281) ( -3.682, 0.772, 0.281) ( 0.00, 0.00, 0.00) 46 (-251518.771, 689278.139, 1212230.194) (-251517.783, 689279.563, 1212232.486) ( 0.00, 0.00, 0.00) bond (-251509.520, 689298.727, 1212374.923) (-251508.636, 689300.035, 1212377.256) ( 0.00, 0.00, 0.00) angle ( 34.219, -37.571, 28.460) ( 34.219, -37.571, 28.460) ( 0.00, 0.00, 0.00) strbnd ( -0.321, -0.462, 1315.450) (-26.700, -27.058, -161.384) (846.76, 1228.19, 112.27) torsion ( 0.421, -2.144, -0.499) ( 0.421, -2.144, -0.499) ( 0.00, 0.00, 0.00) oop ( -0.151, 0.095, -0.050) ( -0.122, 0.045, -0.051) ( 0.44, 0.48, 0.01) vdw (196.496, 3.534, -554.485) (196.495, 3.533, -554.473) ( 0.00, 0.02, 0.00) electro ( -2.214, -0.832, -1.821) ( -2.214, -0.832, -1.821) ( 0.00, 0.00, 0.00) 47 (-18720.222, 14434.068, 1327.591) (-18719.683, 14434.317, 1327.467) ( 0.00, 0.00, 0.01) bond ( 3.393, -11.784, -3.275) ( 3.394, -11.781, -3.275) ( 0.03, 0.03, 0.00) angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) torsion ( 0.082, 1.665, -5.905) ( 0.082, 1.665, -5.904) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) vdw (-18740.844, 14452.276, 1337.027) (-18740.310, 14452.528, 1336.868) ( 0.00, 0.00, 0.01) electro ( 14.432, -11.085, -0.800) ( 14.431, -11.085, -0.800) ( 0.00, 0.00, 0.01) 48 (-13.003, -1.736, 2.527) (-13.000, -1.734, 2.530) ( 0.02, 0.11, 0.11) bond (-14.575, -0.381, 3.433) (-14.573, -0.381, 3.434) ( 0.01, 0.02, 0.03) angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.024, 0.057) ( 0.013, 0.024, 0.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.232, 0.471, -0.680) ( 0.232, 0.471, -0.680) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 (-261096293844.545, -261098108173.791, -261096719558.056) (558826.322, -1255501.625, 133112.510) (100.00, 100.00, 100.00) bond (558872.004, -1255482.329, 133187.422) (558873.105, -1255479.929, 133188.220) ( 0.00, 0.00, 0.00) angle (-21.425, -13.125, -33.816) (-21.425, -13.125, -33.816) ( 0.00, 0.00, 0.00) strbnd ( 10.182, 6.470, 5.475) ( 10.182, 6.470, 5.475) ( 0.00, 0.00, 0.00) torsion ( 0.094, 0.041, -0.011) ( 0.094, 0.041, -0.011) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-35.635, -15.082, -47.359) (-35.635, -15.082, -47.358) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -5.503, 11.663, -1.001) ( -5.503, 11.666, -0.999) ( 0.00, 0.03, 0.28) bond ( -5.004, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.04, 0.02, 0.04) angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) torsion ( -1.491, -0.546, -0.482) ( -1.491, -0.546, -0.482) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.178, -0.312, 0.285) ( -0.178, -0.312, 0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 9.754, 2.807, -7.161) ( 9.757, 2.809, -7.161) ( 0.03, 0.04, 0.01) bond ( 11.866, 0.949, -3.584) ( 11.869, 0.949, -3.584) ( 0.02, 0.00, 0.02) angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) torsion ( -0.029, -0.314, -0.179) ( -0.029, -0.314, -0.179) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.228, -0.496, 0.382) ( -0.228, -0.496, 0.382) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -6.731, -4.435, -9.534) ( -6.729, -4.432, -9.532) ( 0.03, 0.07, 0.02) bond ( -6.877, -6.421, -10.084) ( -6.875, -6.420, -10.081) ( 0.02, 0.01, 0.03) angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) torsion ( -1.184, 0.793, 0.302) ( -1.184, 0.793, 0.302) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-23348.843, -23346.844, -23346.861) ( 0.002, -0.005, -0.020) (100.00, 100.00, 100.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 12.144, -9.945, -3.350) ( 12.160, -9.935, -3.380) ( 0.12, 0.10, 0.91) bond ( 1.222, -10.273, 1.445) ( 1.222, -10.266, 1.446) ( 0.03, 0.06, 0.02) angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) torsion ( 2.252, -0.513, -5.546) ( 2.252, -0.513, -5.546) ( 0.00, 0.00, 0.00) oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) vdw ( 2.767, 0.139, 1.441) ( 2.767, 0.139, 1.441) ( 0.00, 0.00, 0.00) electro ( -0.152, 1.308, -3.236) ( -0.152, 1.308, -3.236) ( 0.00, 0.00, 0.00) 54 ( -7.427, -11.155, -1.743) ( -7.424, -11.147, -1.736) ( 0.04, 0.07, 0.41) bond ( -4.259, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.03, 0.02, 0.02) angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) torsion ( -0.031, 0.007, 0.083) ( -0.031, 0.007, 0.083) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.050, -0.058, 0.762) ( 2.050, -0.058, 0.762) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 (-12.696, 5.651, 6.315) (-12.696, 5.654, 6.318) ( 0.00, 0.05, 0.05) bond ( -7.662, 6.780, 8.103) ( -7.659, 6.781, 8.105) ( 0.04, 0.02, 0.02) angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) torsion ( 0.018, 0.079, -0.049) ( 0.018, 0.079, -0.049) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.564, 0.575, -0.145) ( 0.564, 0.575, -0.145) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -5.132, 3.886, -13.858) ( -5.127, 3.889, -13.853) ( 0.09, 0.08, 0.04) bond ( -0.176, 5.186, -11.998) ( -0.178, 5.185, -11.998) ( 0.05, 0.01, 0.01) angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) torsion ( 0.012, -0.075, -0.033) ( 0.012, -0.075, -0.033) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.339, 0.559, 0.375) ( 0.339, 0.559, 0.375) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 24.524, -1.168, -6.485) ( 24.531, -1.165, -6.483) ( 0.03, 0.26, 0.04) bond ( 0.826, -11.921, -8.291) ( 0.825, -11.918, -8.290) ( 0.04, 0.03, 0.01) angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 22.706, 9.085, 2.296) ( 22.706, 9.085, 2.296) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 (300.857, -227.252, -93.713) (300.868, -227.240, -93.708) ( 0.00, 0.01, 0.01) bond ( 12.171, 6.771, -1.368) ( 12.175, 6.774, -1.368) ( 0.03, 0.04, 0.03) angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (288.971, -232.318, -91.124) (288.976, -232.316, -91.124) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 (-10.842, -6.738, -0.423) (-10.837, -6.735, -0.418) ( 0.05, 0.05, 0.22) bond (-12.830, -7.728, 1.305) (-12.828, -7.727, 1.306) ( 0.01, 0.01, 0.05) angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.151, 2.256, -2.060) ( 0.151, 2.256, -2.060) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( 12.505, -5.564, 1.928) ( 12.509, -5.562, 1.931) ( 0.03, 0.03, 0.13) bond ( 11.331, -9.355, 4.396) ( 11.332, -9.353, 4.398) ( 0.01, 0.02, 0.05) angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.495, 3.589, -2.484) ( 2.495, 3.589, -2.484) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.395, -1.884, 12.654) ( -1.390, -1.877, 12.660) ( 0.34, 0.36, 0.04) bond ( -1.240, -3.976, 13.095) ( -1.242, -3.974, 13.099) ( 0.18, 0.04, 0.03) angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.045, -0.563, -0.491) ( 0.045, -0.563, -0.491) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( 1.895, 3.493, 112732732.467) (2494398.002, 3308076.837, -13409451.964) (131630401.43, 94700370.55, 111.89) bond (2494397.140, 3308066.320, -13409462.467) (2494401.387, 3308070.786, -13409450.379) ( 0.00, 0.00, 0.00) angle ( -3.988, -3.230, -1.539) ( -3.988, -3.230, -1.539) ( 0.00, 0.00, 0.00) strbnd ( 0.610, 9.281, -0.044) ( 0.610, 9.281, -0.044) ( 0.00, 0.00, 0.00) torsion ( -0.007, 0.001, -0.001) ( -0.007, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -1.120, -2.000, -185887397.360) (79492.151, -121727.467, -112724.939) (7097613.52, 6086273.37, 99.94) bond (79540.607, -121713.898, -112762.061) (79540.885, -121713.483, -112761.678) ( 0.00, 0.00, 0.00) angle (-45.624, -9.433, -22.000) (-45.624, -9.433, -22.001) ( 0.00, 0.00, 0.00) strbnd ( -2.918, -13.703, 57.403) ( -2.918, -13.703, 57.403) ( 0.00, 0.00, 0.00) torsion ( 0.082, -0.261, 0.339) ( 0.082, -0.261, 0.339) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.274, 9.412, 0.997) ( -0.274, 9.412, 0.997) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 36 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr Start 219: pytest_unique 212/229 Test #219: pytest_unique .................... Passed 11.33 sec Start 220: pytest_kekule 213/229 Test #181: test_ffmmff94_3 ..................***Failed Error regular expression found in output. Regex=[not ok]313.21 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -0.145, 0.422, 1.648) ( 80.980, -318.497, 0.634) (1177.23, 13464.23, 61.50) torsion ( 5.260, 0.357, -15.603) ( 5.260, 0.357, -15.603) ( 0.00, 0.01, 0.00) oop ( 4.018, 0.065, -20.724) ( 3.671, -4.057, -16.708) ( 8.64, 26.71, 19.38) vdw (-34.607, 174.192, 102.812) (-34.607, 174.194, 102.812) ( 0.00, 0.00, 0.00) electro ( 0.229, -2.359, -1.491) ( 0.229, -2.359, -1.491) ( 0.00, 0.00, 0.00) 3 (148.127, -107.806, -39.502) (144.626, -102.320, -44.292) ( 2.36, 5.09, 12.13) bond (138.142, 57.563, -24.968) (138.150, 57.569, -24.968) ( 0.01, 0.01, 0.00) angle ( 35.067, -224.850, -53.692) ( 35.069, -224.850, -53.691) ( 0.01, 0.00, 0.00) strbnd (-35.017, 50.025, 13.258) (-35.018, 50.026, 13.259) ( 0.00, 0.00, 0.00) torsion ( -4.675, 6.128, -5.158) ( -4.675, 6.128, -5.157) ( 0.00, 0.01, 0.01) oop ( 7.018, -5.134, 24.427) ( 3.507, 0.345, 19.635) (50.02, 106.72, 19.62) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 68.425, 57.130, -8.991) ( 68.395, 57.080, -8.726) ( 0.04, 0.09, 2.94) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( 75.260, 7.380, -24.856) ( 75.263, 7.382, -24.856) ( 0.00, 0.02, 0.00) strbnd (-11.878, 56.123, 12.299) (-11.878, 56.123, 12.300) ( 0.00, 0.00, 0.00) torsion ( 3.064, -0.840, 9.156) ( 3.064, -0.840, 9.156) ( 0.00, 0.00, 0.01) oop ( -2.159, 0.535, -4.238) ( -2.196, 0.478, -3.976) ( 1.69, 3.05, 6.20) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( 18.513, -158.567, -87.808) ( 18.522, -158.558, -87.817) ( 0.05, 0.01, 0.01) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -2.877, -2.753, 11.430) ( -2.877, -2.753, 11.431) ( 0.00, 0.00, 0.01) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( 24.874, -169.425, -102.629) ( 24.873, -169.422, -102.629) ( 0.00, 0.00, 0.00) electro ( -1.618, 3.691, 0.937) ( -1.618, 3.691, 0.937) ( 0.00, 0.00, 0.00) 6 (-73.859, 34.655, -42.356) (-73.893, 34.630, -42.231) ( 0.05, 0.07, 0.30) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle (-57.886, -1.112, -47.284) (-57.885, -1.110, -47.284) ( 0.00, 0.15, 0.00) strbnd (-16.752, 48.592, 4.311) (-16.752, 48.592, 4.311) ( 0.00, 0.00, 0.00) torsion ( -4.732, -2.091, 5.643) ( -4.732, -2.090, 5.644) ( 0.00, 0.00, 0.02) oop ( 3.016, 1.165, -2.576) ( 2.975, 1.133, -2.453) ( 1.35, 2.74, 4.79) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 6.542, -4.696, -5.826) ( 6.552, -4.685, -5.840) ( 0.15, 0.22, 0.25) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -0.687, -0.031, -8.485) ( -0.687, -0.031, -8.485) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 4.805, -7.315, -1.699) ( 4.805, -7.315, -1.699) ( 0.00, 0.00, 0.00) electro ( 2.097, -3.832, -0.164) ( 2.097, -3.832, -0.164) ( 0.00, 0.00, 0.00) 8 (490.588, -2722.923, 295.914) (490.491, -2722.870, 296.244) ( 0.02, 0.00, 0.11) bond (571.912, -2958.270, 240.855) (571.919, -2958.224, 240.863) ( 0.00, 0.00, 0.00) angle (-23.774, 23.175, 78.220) (-23.774, 23.175, 78.221) ( 0.00, 0.00, 0.00) strbnd (-52.155, 208.940, -24.060) (-52.156, 208.940, -24.061) ( 0.00, 0.00, 0.00) torsion ( -4.673, -0.392, 6.017) ( -4.673, -0.392, 6.017) ( 0.00, 0.00, 0.00) oop ( 1.091, -0.195, -4.850) ( 0.985, -0.189, -4.528) ( 9.64, 0.13, 6.64) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 25.061, -51.147, -21.677) ( 25.066, -51.141, -21.672) ( 0.02, 0.01, 0.03) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 11.392, -11.745, -15.341) ( 11.394, -11.744, -15.339) ( 0.01, 0.02, 0.01) strbnd ( 13.822, -40.864, -9.108) ( 13.822, -40.865, -9.109) ( 0.00, 0.00, 0.01) torsion ( 2.097, 0.468, 0.968) ( 2.097, 0.468, 0.968) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 (-37.519, -19.784, 7.475) (-35.379, -23.490, 9.653) ( 5.70, 18.73, 29.12) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( -4.161, 7.477, 29.149) ( -4.160, 7.479, 29.151) ( 0.04, 0.02, 0.01) strbnd (-28.333, -26.893, -16.039) (-28.334, -26.893, -16.040) ( 0.00, 0.00, 0.00) torsion ( 2.445, -3.560, 1.126) ( 2.445, -3.560, 1.126) ( 0.00, 0.00, 0.01) oop ( -2.508, 5.830, -5.445) ( -0.374, 2.118, -3.274) (85.10, 63.67, 39.88) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 35.917, -1.637, 32.593) ( 33.935, -6.275, 34.313) ( 5.52, 283.30, 5.28) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -8.193, 8.745, 27.167) ( -8.192, 8.747, 27.169) ( 0.02, 0.02, 0.01) strbnd ( 38.977, -13.639, 10.428) ( 38.975, -13.640, 10.428) ( 0.00, 0.00, 0.00) torsion ( 0.255, 0.236, -1.202) ( 0.255, 0.236, -1.202) ( 0.00, 0.01, 0.00) oop ( 3.130, 6.686, -4.420) ( 1.143, 2.043, -2.706) (63.49, 69.45, 38.78) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.739, -10.438, 1.854) ( 0.752, -10.436, 1.826) ( 0.93, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.551, 14.354, -2.772) ( -5.551, 14.355, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.035, -1.042, 0.267) ( 0.035, -1.042, 0.267) ( 0.00, 0.00, 0.00) 13 ( 2.749, -5.631, 1.091) ( 2.756, -5.624, 1.094) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.388, 0.609, -0.006) ( 0.388, 0.609, -0.006) ( 0.00, 0.00, 0.00) 14 ( -1.341, -2.141, 0.086) ( -1.334, -2.134, 0.091) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.812, 0.290, -0.099) ( -0.812, 0.290, -0.099) ( 0.00, 0.00, 0.00) 15 ( 3.024, -0.228, 0.343) ( 3.030, -0.221, 0.342) ( 0.22, 0.14, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.008, -14.658, 2.894) ( 6.008, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.019, -0.088, 0.156) ( 1.019, -0.088, 0.156) ( 0.00, 0.00, 0.00) 16 ( 12.361, 1.934, 0.947) ( 12.365, 1.945, 0.970) ( 0.04, 0.55, 2.14) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.727, -9.344, 0.835) ( -5.727, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.163, 1.233, -0.129) ( -0.163, 1.233, -0.129) ( 0.00, 0.00, 0.00) 17 (-13.430, 41.010, -7.676) (-13.419, 41.011, -7.720) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.788, 1.375, -1.831) (-15.788, 1.375, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.381, -1.149, -0.103) ( -0.381, -1.149, -0.103) ( 0.00, 0.00, 0.00) 18 ( 44.262, -1.246, 2.230) ( 44.257, -1.220, 2.352) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.261, -9.675, 0.161) ( 5.261, -9.675, 0.161) ( 0.00, 0.00, 0.00) electro ( -0.308, 0.405, -0.095) ( -0.308, 0.405, -0.095) ( 0.00, 0.00, 0.00) 19 ( 68.515, 18.068, -0.289) ( 68.540, 18.033, -0.586) ( 0.04, 0.20, 8.58) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.519, 0.038, -3.375) ( 3.519, 0.038, -3.375) ( 0.00, 0.00, 0.00) electro ( -0.708, -0.175, 0.179) ( -0.708, -0.175, 0.179) ( 0.00, 0.00, 0.00) 20 (-65.637, 0.377, -2.792) (-65.644, 0.409, -2.623) ( 0.01, 1.20, 6.03) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.074, -0.054, -0.475) ( 0.074, -0.054, -0.475) ( 0.00, 0.00, 0.00) electro ( 1.403, -0.880, 1.346) ( 1.403, -0.880, 1.346) ( 0.00, 0.00, 0.00) 21 (-45.860, -33.484, 1.860) (-45.862, -33.461, 1.981) ( 0.00, 0.07, 6.46) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -2.979, -1.163, -2.549) ( -2.979, -1.163, -2.549) ( 0.01, 0.00, 0.00) electro ( -5.272, -0.457, 0.428) ( -5.272, -0.457, 0.428) ( 0.00, 0.00, 0.00) 22 ( -3.086, 3.302, -0.198) ( -3.083, 3.306, -0.197) ( 0.08, 0.13, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -88.903, -14246.406) (-282.399, 645.609, -2009.878) (25114.22, 826.20, 85.89) electro ( 8.704, 17.006, -8.724) ( 8.704, 17.006, -8.725) ( 0.00, 0.00, 0.00) 23 ( 2.723, 1.171, -6.716) ( 2.723, 1.171, -6.706) ( 0.01, 0.01, 0.14) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 1.301, 1.352, -5.748) ( 1.301, 1.352, -5.748) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( -0.283, -3.456, -1.323) ( -0.283, -3.456, -1.323) ( 0.00, 0.00, 0.00) electro ( 0.719, 0.613, -0.425) ( 0.719, 0.613, -0.425) ( 0.00, 0.00, 0.00) 24 ( -0.860, -0.149, 0.969) ( -0.859, -0.146, 0.969) ( 0.07, 0.05, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.406, 0.044, -0.247) ( -0.406, 0.044, -0.247) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.424, -1.437, 4.029) ( -0.423, -1.437, 4.029) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.184, 0.672, -0.057) ( 0.185, 0.673, -0.054) ( 0.02, 0.06, 0.01) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.941, 0.408) ( -0.111, -0.941, 0.408) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.903, -4.905, 1.125) ( 1.903, -4.905, 1.125) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -1.629, -5.348, 6.203) ( -1.628, -5.347, 6.205) ( 0.04, 0.03, 0.04) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.104, 0.000, -0.031) ( -0.104, 0.000, -0.031) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.019, 1.334, -0.921) ( -0.019, 1.334, -0.921) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.137, -0.568, 0.360) ( 0.139, -0.567, 0.361) ( 0.03, 0.08, 0.03) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.038, 0.077, 0.067) ( 0.038, 0.077, 0.067) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.042, -0.069, 0.031) ( 0.042, -0.069, 0.031) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.258, -1.048, 0.022) ( -0.256, -1.047, 0.023) ( 0.06, 0.14, 0.00) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.066, -0.029) ( 0.061, -0.066, -0.029) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.271, 0.368, -0.245) ( -0.271, 0.368, -0.245) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.117, 0.254, 0.702) ( -0.115, 0.255, 0.704) ( 0.02, 0.03, 0.10) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.710, 0.300, 1.119) ( -0.710, 0.300, 1.119) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.738, 6.429, 2.595) ( 1.738, 6.429, 2.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.233, -0.776, 0.141) ( 0.234, -0.775, 0.143) ( 0.03, 0.07, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.510, -0.615, -0.016) ( 0.510, -0.615, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.840, 0.993, 0.132) ( 0.840, 0.993, 0.132) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -2.211, 0.276, -2.784) ( -2.210, 0.278, -2.782) ( 0.04, 0.06, 0.05) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( -0.151, 0.660, -0.936) ( -0.151, 0.660, -0.936) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.041, 0.298, 1.645) ( 3.041, 0.298, 1.645) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.007, -0.006, 0.591) ( 0.009, -0.004, 0.592) ( 0.00, 0.00, 0.03) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.047, 1.003) ( -0.156, -0.047, 1.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.092, 2.145, -0.071) ( -4.092, 2.145, -0.071) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 2.259, 0.790, -0.749) ( 2.260, 0.791, -0.747) ( 0.03, 0.10, 0.18) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( 0.098, 0.222, -0.104) ( 0.098, 0.222, -0.104) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.267, -0.094, 0.054) ( -1.267, -0.094, 0.054) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 1.268, -0.086, 0.637) ( 1.268, -0.084, 0.639) ( 0.04, 0.01, 0.15) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.096, -0.347, -0.254) ( -0.096, -0.347, -0.254) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.586, 0.143, -0.319) ( -0.586, 0.143, -0.319) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 2.298, -1.639, 0.334) ( 2.300, -1.636, 0.335) ( 0.07, 0.18, 0.05) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.026, 0.435, 0.044) ( 1.026, 0.435, 0.044) ( 0.00, 0.00, 0.00) electro ( 1.216, -0.284, 0.095) ( 1.216, -0.284, 0.095) ( 0.00, 0.00, 0.00) 36 ( -1.658, 0.089, -0.307) ( -1.654, 0.090, -0.307) ( 0.22, 0.01, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.023, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.928, -0.369, 0.130) ( 0.927, -0.369, 0.130) ( 0.00, 0.00, 0.00) 37 ( -1.425, 1.423, -0.395) ( -1.424, 1.426, -0.393) ( 0.07, 0.23, 0.07) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.711, 0.129) ( 0.196, -0.711, 0.129) ( 0.00, 0.00, 0.00) electro ( 0.005, -0.790, 0.097) ( 0.005, -0.790, 0.097) ( 0.00, 0.00, 0.00) 38 ( 0.172, 0.964, 0.006) ( 0.173, 0.967, 0.009) ( 0.03, 0.29, 0.00) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.524, 0.041) ( -0.358, -0.524, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.414, 1.564, -0.431) ( -1.414, 1.564, -0.431) ( 0.00, 0.00, 0.00) 39 ( 10.635, -18.136, 1.791) ( 10.642, -18.140, 1.732) ( 0.07, 0.02, 3.28) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.260, 0.261, 0.434) ( 5.260, 0.261, 0.434) ( 0.00, 0.00, 0.00) electro ( 0.693, -2.460, -0.244) ( 0.693, -2.460, -0.244) ( 0.00, 0.00, 0.00) not ok 2 # gradients do not validate for molecule ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.045, 0.981, 4.843) (90940.589, -709.224, -8996.986) (412964.10, 69692.57, 185855.02) bond (91196.360, -950.886, -9803.531) (91196.962, -950.733, -9803.375) ( 0.00, 0.02, 0.00) angle (320.081, 12.113, 157.438) (320.080, 12.114, 157.440) ( 0.00, 0.00, 0.00) strbnd (-389.590, -42.545, 99.822) (-389.591, -42.546, 99.821) ( 0.00, 0.00, 0.00) torsion ( 3.407, -6.185, 2.321) ( 3.407, -6.185, 2.321) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-185.917, 272.107, 559.334) (-185.916, 272.113, 559.341) ( 0.00, 0.00, 0.00) electro ( -4.354, 6.013, -12.534) ( -4.354, 6.013, -12.534) ( 0.00, 0.00, 0.00) 2 (-613.475, 10.518, 162.176) (-613.469, 10.534, 162.208) ( 0.00, 0.15, 0.02) bond (-602.172, -219.260, 299.740) (-602.157, -219.256, 299.744) ( 0.00, 0.00, 0.00) angle (-258.306, 188.985, -94.039) (-258.307, 188.986, -94.038) ( 0.00, 0.00, 0.00) strbnd (245.294, 44.545, -42.591) (245.294, 44.545, -42.591) ( 0.00, 0.00, 0.00) torsion ( 1.656, -3.675, -0.759) ( 1.656, -3.675, -0.759) ( 0.00, 0.00, 0.00) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-17798.115, 6838.486, 3134.791) (-17797.977, 6838.533, 3134.825) ( 0.00, 0.00, 0.00) bond (-17808.252, 6961.745, 3137.991) (-17808.114, 6961.793, 3138.026) ( 0.00, 0.00, 0.00) angle (-60.869, -154.797, -2.007) (-60.869, -154.797, -2.008) ( 0.00, 0.00, 0.01) strbnd ( 64.575, 33.523, -2.343) ( 64.575, 33.523, -2.343) ( 0.00, 0.00, 0.00) torsion ( 0.105, 0.129, 0.306) ( 0.105, 0.129, 0.306) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-57152.368, -5063.217, 10564.277) (-57152.047, -5063.141, 10564.360) ( 0.00, 0.00, 0.00) bond (-57207.584, -5053.424, 10552.030) (-57207.264, -5053.348, 10552.113) ( 0.00, 0.00, 0.00) angle ( 2.165, -1.195, 11.166) ( 2.165, -1.195, 11.166) ( 0.00, 0.02, 0.00) strbnd ( 52.861, -8.825, 0.876) ( 52.861, -8.825, 0.876) ( 0.00, 0.00, 0.00) torsion ( 0.016, 0.213, 0.189) ( 0.016, 0.213, 0.189) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-15560.742, -736.309, -4060.637) (-15560.610, -736.282, -4060.602) ( 0.00, 0.00, 0.00) bond (-15577.601, -737.398, -4186.424) (-15577.470, -737.371, -4186.389) ( 0.00, 0.00, 0.00) angle (-45.138, 4.804, 167.112) (-45.138, 4.804, 167.113) ( 0.00, 0.01, 0.00) strbnd ( 61.012, -3.723, -42.055) ( 61.012, -3.723, -42.055) ( 0.00, 0.00, 0.00) torsion ( 0.011, -0.068, -0.028) ( 0.011, -0.068, -0.028) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-10.360, -64.308, -255.817) (-10.320, -64.349, -255.917) ( 0.39, 0.06, 0.04) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( 33.710, -50.485, -241.989) ( 33.711, -50.484, -241.988) ( 0.00, 0.00, 0.00) strbnd (-32.544, -25.316, -12.167) (-32.546, -25.317, -12.168) ( 0.01, 0.00, 0.00) torsion ( -5.568, 10.123, -0.774) ( -5.568, 10.123, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-82.093, 108.028, -346.091) (-82.101, 108.050, -346.036) ( 0.01, 0.02, 0.02) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( 1.130, -1.637, -3.702) ( 1.130, -1.637, -3.703) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw (-83.456, 113.718, -354.537) (-83.457, 113.717, -354.531) ( 0.00, 0.00, 0.00) electro ( 3.165, -4.311, 13.438) ( 3.165, -4.310, 13.438) ( 0.00, 0.00, 0.00) 8 (275.943, -384.146, -201.883) (275.937, -384.122, -201.850) ( 0.00, 0.01, 0.02) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( -0.757, 1.099, 2.448) ( -0.757, 1.099, 2.448) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw (266.899, -385.713, -204.833) (266.902, -385.706, -204.833) ( 0.00, 0.00, 0.00) electro ( 1.189, -1.702, -0.903) ( 1.189, -1.702, -0.903) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( 1.392, -0.017, -0.849) (-27.374, -84.997, -28.187) (2066.65, 147.87, 2320.17) torsion ( 29.498, -27.488, 36.581) ( 29.498, -27.488, 36.581) ( 0.00, 0.00, 0.00) oop ( 1.365, -1.200, 2.182) ( 0.164, -0.172, 0.678) (87.99, 85.68, 68.91) vdw (-17781.192, 22422.821, -5335.374) (-17780.932, 22423.350, -5335.500) ( 0.00, 0.00, 0.00) electro ( -2.016, 6.024, 0.940) ( -2.016, 6.024, 0.940) ( 0.00, 0.00, 0.00) 7 ( 0.702, -11.513, 5.546) ( 0.752, -11.243, 5.263) ( 3.47, 2.35, 5.11) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.346, -13.743, 8.039) ( -2.346, -13.742, 8.039) ( 0.00, 0.00, 0.00) oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) vdw ( -0.361, 4.246, -3.011) ( -0.361, 4.246, -3.011) ( 0.00, 0.00, 0.00) electro ( -5.856, -2.482, 0.066) ( -5.856, -2.482, 0.066) ( 0.00, 0.00, 0.00) 8 ( -2.641, 8.173, 8.221) ( -2.657, 8.693, 8.105) ( 0.58, 6.36, 1.41) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) vdw ( 4.524, -5.470, 2.046) ( 4.524, -5.469, 2.046) ( 0.00, 0.00, 0.00) electro ( -1.455, -2.094, 0.726) ( -1.455, -2.094, 0.726) ( 0.00, 0.00, 0.00) 9 ( 3.944, -4.869, -6.954) ( 3.961, -5.151, -6.791) ( 0.42, 5.79, 2.34) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.594, -5.114, 12.025) ( 7.594, -5.113, 12.025) ( 0.00, 0.00, 0.00) electro ( -3.694, -1.518, -3.844) ( -3.694, -1.518, -3.844) ( 0.00, 0.00, 0.00) 10 ( 1.023, -0.609, -0.392) ( 0.989, -0.835, -0.733) ( 3.36, 13.81, 13.36) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.393, 0.695, 1.760) ( 3.393, 0.695, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.626, -0.547, -0.643) ( -0.626, -0.547, -0.643) ( 0.00, 0.00, 0.00) 11 ( 0.017, -0.384, -0.566) ( 0.024, -0.223, -0.019) ( 0.01, 6.18, 30.96) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.032, -4.276, -1.767) ( -0.032, -4.275, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.484, -0.470, -2.965) ( 4.484, -0.470, -2.965) ( 0.00, 0.00, 0.00) 12 ( 0.033, -0.098, -0.119) ( 0.039, -0.130, -0.244) ( 0.02, 0.31, 1.48) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.683, -2.460, 0.754) ( -1.683, -2.460, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.252, 0.161, 0.238) ( 0.252, 0.161, 0.238) ( 0.00, 0.00, 0.00) 13 ( -1.881, 4.607, -0.998) ( -1.877, 4.624, -0.941) ( 0.22, 0.35, 5.72) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.110, 9.891, 1.556) (-11.110, 9.891, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.273, -0.183, -1.655) ( -1.273, -0.183, -1.655) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.438, 0.324) ( 6.722, -5.421, 0.353) ( 0.13, 0.31, 0.95) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.601, 2.447, 0.387) ( 2.601, 2.447, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.389, -0.423, -0.499) ( 0.389, -0.423, -0.499) ( 0.00, 0.00, 0.00) 15 ( -5.112, 0.638, -0.619) ( -5.063, 0.641, -0.322) ( 0.97, 0.16, 18.40) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.372, 9.264, 0.831) ( 0.372, 9.264, 0.831) ( 0.00, 0.00, 0.00) electro ( 0.017, 0.016, 0.288) ( 0.017, 0.016, 0.288) ( 0.00, 0.00, 0.00) 16 ( -0.382, 0.123, 0.909) ( -0.389, 0.133, 0.775) ( 0.27, 0.13, 12.12) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.481, 2.953, 2.890) (-10.481, 2.954, 2.890) ( 0.00, 0.01, 0.00) electro ( -0.415, -0.071, -1.121) ( -0.415, -0.071, -1.121) ( 0.00, 0.00, 0.00) 17 ( -0.675, 0.269, 1.031) ( -0.667, 0.276, 1.036) ( 0.53, 0.17, 0.48) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.488, -6.007, 0.936) (-14.488, -6.007, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.355, -0.396, -0.523) ( -0.355, -0.396, -0.523) ( 0.00, 0.00, 0.00) 18 ( -0.901, -0.016, 0.540) ( -0.896, -0.006, 0.514) ( 0.39, 0.02, 1.39) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.484, -11.785, -0.891) ( -1.484, -11.785, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.291, 0.622, -0.169) ( -0.291, 0.622, -0.169) ( 0.00, 0.00, 0.00) 19 ( -0.838, -0.248, -0.248) ( -0.828, -0.244, -0.216) ( 0.82, 0.10, 0.80) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.129, -8.501, -1.965) ( 11.129, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.624, -0.661, -0.214) ( -0.624, -0.661, -0.214) ( 0.00, 0.00, 0.00) 20 ( -0.472, -0.260, -0.401) ( -0.477, -0.253, -0.472) ( 0.21, 0.19, 2.85) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.265, -7.207, -2.094) ( 11.265, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.664, -0.616, -0.268) ( -0.664, -0.616, -0.268) ( 0.00, 0.00, 0.00) 21 ( -1.120, -2.000, -72918.998) (1221505.227, -294872.094, -15003.112) (109063066.68, 14743504.68, 79.42) bond (1222128.063, -295098.783, -14970.758) (1222131.741, -295097.584, -14969.736) ( 0.00, 0.00, 0.01) angle (115.306, 1.162, -19.166) (115.306, 1.162, -19.166) ( 0.00, 0.02, 0.00) strbnd (-740.258, 197.210, 2.383) (-740.258, 197.210, 2.382) ( 0.00, 0.00, 0.04) torsion ( 2.279, 3.698, -10.781) ( 2.279, 3.698, -10.781) ( 0.00, 0.00, 0.00) oop ( 1.267, 1.874, -6.430) ( 0.005, -0.007, -0.120) (99.59, 100.39, 98.13) vdw ( -4.741, 24.437, -5.775) ( -4.741, 24.438, -5.775) ( 0.00, 0.00, 0.00) electro ( 0.894, -1.010, 0.084) ( 0.894, -1.010, 0.084) ( 0.00, 0.00, 0.00) 22 (-101680.178, 15745.597, -18826.659) (-101679.722, 15745.713, -18826.540) ( 0.00, 0.00, 0.00) bond (-101994.924, 15716.930, -18859.265) (-101994.469, 15717.046, -18859.145) ( 0.00, 0.00, 0.00) angle (-187.303, 212.734, 114.652) (-187.302, 212.736, 114.652) ( 0.00, 0.00, 0.00) strbnd (504.173, -188.587, -81.368) (504.173, -188.589, -81.367) ( 0.00, 0.00, 0.00) torsion ( 0.306, 0.138, -1.538) ( 0.306, 0.138, -1.538) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.430, 4.382, 0.860) ( -2.430, 4.382, 0.860) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-432869.809, 21018.173, 13737.721) (-432868.590, 21018.485, 13738.036) ( 0.00, 0.00, 0.00) bond (-433411.682, 20989.877, 13735.492) (-433410.462, 20990.190, 13735.806) ( 0.00, 0.00, 0.00) angle (-59.973, 110.303, -24.429) (-59.972, 110.304, -24.428) ( 0.00, 0.00, 0.00) strbnd (603.850, -88.266, 30.458) (603.848, -88.268, 30.459) ( 0.00, 0.00, 0.00) torsion ( -0.029, -0.825, 0.337) ( -0.029, -0.825, 0.337) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.974, 7.084, -4.138) ( -1.974, 7.084, -4.138) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -2.353, 1.492, 3.619) ( -2.348, 1.497, 3.622) ( 0.21, 0.34, 0.07) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -1.025, -0.455, 5.176) ( -1.025, -0.455, 5.176) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw (246148.266, 246148.255, 246148.264) ( 0.001, -0.009, -0.000) (100.00, 100.00, 100.00) electro ( 0.249, 0.087, 0.064) ( 0.249, 0.087, 0.064) ( 0.00, 0.00, 0.00) 25 (-3944834.141, 3728759.078, -67855.702) (-3944829.760, 3728763.201, -67853.770) ( 0.00, 0.00, 0.00) bond (-3945659.254, 3729458.242, -67918.076) (-3945654.871, 3729462.366, -67916.146) ( 0.00, 0.00, 0.00) angle ( 24.364, 21.703, 10.260) ( 24.365, 21.705, 10.262) ( 0.01, 0.01, 0.01) strbnd (790.737, -728.781, 53.518) (790.735, -728.783, 53.519) ( 0.00, 0.00, 0.00) torsion ( 2.753, -1.149, -0.558) ( 2.753, -1.149, -0.558) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.259, 9.062, -0.847) ( 7.259, 9.062, -0.847) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-121.073, 194.991, -2.660) (-121.070, 194.996, -2.655) ( 0.00, 0.00, 0.20) bond ( 4.427, -15.860, -0.954) ( 4.429, -15.857, -0.949) ( 0.04, 0.02, 0.42) angle ( -0.509, 0.938, -6.895) ( -0.507, 0.940, -6.893) ( 0.10, 0.22, 0.03) strbnd (-127.160, 212.318, 0.979) (-127.161, 212.318, 0.977) ( 0.00, 0.00, 0.13) torsion ( -0.027, -0.913, 3.260) ( -0.027, -0.913, 3.260) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.530, -1.379, 0.273) ( -0.530, -1.379, 0.273) ( 0.01, 0.00, 0.00) electro ( 2.726, -0.113, 0.677) ( 2.726, -0.113, 0.677) ( 0.00, 0.00, 0.00) 27 ( -0.145, 0.211, 0.101) ( -0.141, 0.215, 0.107) ( 0.06, 0.09, 0.06) bond ( -1.244, 14.722, 1.075) ( -1.239, 14.727, 1.080) ( 0.41, 0.04, 0.48) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.258, -4.537, -5.192) ( 1.258, -4.537, -5.192) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.565, 1.389, 1.663) ( 1.565, 1.389, 1.663) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -1.114, 0.348, 0.010) ( -1.109, 0.353, 0.015) ( 0.46, 0.19, 0.01) bond ( -2.953, -11.141, 2.764) ( -2.949, -11.136, 2.768) ( 0.15, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.659, -1.580, 0.135) ( -1.659, -1.580, 0.135) ( 0.01, 0.00, 0.00) electro ( 9.040, 1.771, -2.439) ( 9.040, 1.771, -2.439) ( 0.00, 0.00, 0.00) 29 ( 0.162, 0.095, -0.052) ( 0.071, 0.230, 0.018) ( 1.48, 1.29, 0.37) bond ( -3.268, 7.249, 5.606) ( -3.264, 7.254, 5.609) ( 0.10, 0.06, 0.06) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.905, -0.357, -3.194) ( 3.905, -0.357, -3.194) ( 0.00, 0.00, 0.00) electro ( 0.435, 0.635, 1.402) ( 0.435, 0.635, 1.402) ( 0.00, 0.00, 0.00) 30 ( -2.539, 1.374, 0.662) ( -1.820, 0.454, 0.198) (28.31, 66.97, 30.74) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.26, 0.08, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.950, -1.148, -6.768) ( 6.950, -1.148, -6.768) ( 0.00, 0.00, 0.00) electro ( -4.245, -1.120, -3.924) ( -4.246, -1.120, -3.924) ( 0.00, 0.00, 0.00) 31 ( 2.217, -1.208, -1.398) ( 1.903, -0.803, -1.182) (14.16, 33.49, 15.41) bond ( 0.060, 0.329, -0.551) ( 0.058, 0.330, -0.546) ( 0.01, 0.01, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.654, 3.015, -1.101) ( 3.654, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -0.715, -0.351, 1.280) ( -0.715, -0.351, 1.280) ( 0.00, 0.00, 0.00) 32 ( 0.454, 1.304, 0.227) ( 0.151, 1.693, 0.428) (13.80, 29.82, 4.56) bond ( -3.495, -0.109, -5.185) ( -3.493, -0.110, -5.181) ( 0.05, 0.01, 0.08) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.931, 2.395, -1.527) ( 8.931, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -6.942, 0.751, 6.191) ( -6.942, 0.751, 6.191) ( 0.00, 0.00, 0.00) 33 ( 1.547, 0.945, 1.105) ( 1.547, 0.951, 1.109) ( 0.01, 0.49, 0.34) bond ( -0.019, -1.677, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.35, 0.15) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( -0.661, 15214.500, 17164.696) (-164.599, -93.753, -25.277) (10829.21, 100.62, 100.15) torsion ( 0.007, -0.121, -0.038) ( 0.007, -0.121, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.929, -19.888, 67.126) ( 3.929, -19.888, 67.127) ( 0.00, 0.00, 0.00) electro ( -8.429, -1.858, 7.923) ( -8.429, -1.858, 7.923) ( 0.00, 0.00, 0.00) 34 (-11.247, 5.533, -0.378) (-11.243, 5.532, -0.375) ( 0.04, 0.01, 0.14) bond ( 13.739, 3.046, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.00, 0.02) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.269, 2.919, 6.686) ( -2.269, 2.919, 6.686) ( 0.01, 0.00, 0.00) electro (-24.889, 0.808, 5.556) (-24.889, 0.808, 5.556) ( 0.00, 0.00, 0.00) 35 ( 10.847, 44.021, 13.271) ( 10.849, 44.031, 13.223) ( 0.02, 0.02, 0.36) bond ( 2.202, -0.030, -0.235) ( 2.207, -0.030, -0.236) ( 0.23, 0.00, 0.00) angle ( 0.248, 10.224, 1.024) ( 0.248, 10.225, 1.024) ( 0.00, 0.01, 0.00) strbnd ( 7.104, 35.104, 3.681) ( 7.104, 35.104, 3.681) ( 0.00, 0.00, 0.00) torsion ( 0.579, -0.504, 5.491) ( 0.579, -0.504, 5.492) ( 0.00, 0.00, 0.01) oop ( 0.098, -0.850, 1.028) ( 0.093, -0.840, 0.979) ( 0.05, 0.83, 4.83) vdw ( -0.736, 0.022, 0.090) ( -0.736, 0.022, 0.090) ( 0.00, 0.00, 0.00) electro ( 1.353, 0.053, 2.193) ( 1.353, 0.053, 2.193) ( 0.00, 0.00, 0.00) 36 (-221.439, 27.142, 112.800) (-221.433, 27.143, 112.809) ( 0.00, 0.00, 0.01) bond ( 1.009, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.04, 0.15, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.613, -2.493, 7.381) ( 0.613, -2.493, 7.381) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw (-226.194, 34.677, 102.753) (-226.190, 34.677, 102.753) ( 0.00, 0.00, 0.00) electro ( 4.112, -3.446, 3.268) ( 4.112, -3.446, 3.268) ( 0.00, 0.00, 0.00) 37 (1075.833, 169.243, 407.393) (1075.858, 169.248, 407.376) ( 0.00, 0.00, 0.00) bond ( -1.064, -1.705, -0.492) ( -1.064, -1.702, -0.491) ( 0.01, 0.13, 0.03) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw (1076.324, 176.202, 404.374) (1076.351, 176.198, 404.374) ( 0.00, 0.00, 0.00) electro ( -3.127, -4.407, 2.803) ( -3.128, -4.407, 2.803) ( 0.00, 0.00, 0.00) 38 ( 64.787, 66.903, 7.738) ( 64.419, 67.077, 6.751) ( 0.57, 0.26, 12.76) bond ( -0.611, 1.155, 0.431) ( -0.609, 1.156, 0.432) ( 0.13, 0.14, 0.05) angle ( 25.065, 15.841, -7.083) ( 25.065, 15.841, -7.084) ( 0.00, 0.00, 0.00) strbnd ( 34.970, 53.531, -4.513) ( 34.970, 53.531, -4.514) ( 0.00, 0.00, 0.01) torsion ( 6.638, -2.592, 16.302) ( 6.638, -2.592, 16.303) ( 0.00, 0.00, 0.00) oop ( 0.409, -0.357, 1.532) ( 0.037, -0.183, 0.543) (15.23, 6.17, 64.57) vdw ( -0.972, -2.079, -0.635) ( -0.972, -2.079, -0.635) ( 0.00, 0.00, 0.00) electro ( -0.711, 1.403, 1.706) ( -0.711, 1.403, 1.706) ( 0.00, 0.00, 0.00) 39 (32587.774, 81594.571, 15703.009) (32587.884, 81595.020, 15702.956) ( 0.00, 0.00, 0.00) bond (32625.456, 81719.035, 15735.045) (32625.608, 81719.433, 15735.161) ( 0.00, 0.00, 0.00) angle ( 4.236, 1.916, -18.737) ( 4.237, 1.916, -18.737) ( 0.00, 0.00, 0.00) strbnd (-41.413, -126.535, -14.095) (-41.413, -126.535, -14.095) ( 0.00, 0.00, 0.00) torsion ( -0.462, 0.318, -0.694) ( -0.462, 0.318, -0.694) ( 0.00, 0.00, 0.00) oop ( 0.054, -0.068, 0.239) ( 0.012, -0.018, 0.067) ( 0.23, 0.34, 4.11) vdw ( -0.417, -0.616, -0.151) ( -0.417, -0.616, -0.151) ( 0.00, 0.00, 0.00) electro ( 0.320, 0.521, 1.404) ( 0.320, 0.521, 1.404) ( 0.00, 0.00, 0.00) 40 ( -0.894, 4.824, 0.407) ( -0.909, 4.679, 0.565) ( 1.33, 2.99, 6.42) bond ( 1.252, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.05, 0.08, 0.09) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) vdw ( -0.909, 0.419, -2.869) ( -0.909, 0.419, -2.869) ( 0.01, 0.00, 0.00) electro ( 3.122, 7.656, 7.588) ( 3.122, 7.656, 7.588) ( 0.00, 0.00, 0.00) 41 ( -0.000, -1351832.796, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.372, 0.918, 0.310) ( nan, nan, nan) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -1.480, 0.664, 0.304) ( nan, nan, nan) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.591, -7.238, 3.119) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.259, 1.649, 2.382) ( 0.259, 1.649, 2.382) ( 0.00, 0.00, 0.00) 43 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.873, 0.804, -0.109) ( nan, nan, nan) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -nan, -nan, -nan) ( -1.440, -0.145, 0.136) ( nan, nan, nan) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.747, -0.353, 0.004) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.438, 0.406, 0.700) ( -0.438, 0.406, 0.700) ( 0.00, 0.00, 0.00) 44 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.202, 1.625, 0.146) ( nan, nan, nan) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -0.299, -0.281, 0.005) ( nan, nan, nan) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.016, -0.187, 0.174) ( -0.016, -0.187, 0.173) ( 0.00, 0.00, 0.00) 45 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -2.024, 1.474, 0.312) ( nan, nan, nan) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( -nan, -nan, -nan) ( 0.669, 0.039, -0.071) ( nan, nan, nan) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.562, -0.687, -0.092) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.435, 0.372, 0.162) ( 0.435, 0.372, 0.162) ( 0.00, 0.00, 0.00) 46 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.545, -0.547, 0.145) ( nan, nan, nan) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 2.263, 1.431, -0.188) ( nan, nan, nan) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 3.185, -5.379, -0.716) ( nan, nan, nan) ( nan, nan, nan) electro ( -1.263, 3.241, 0.580) ( -1.263, 3.241, 0.580) ( 0.00, 0.00, 0.00) 47 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-272529.336, 76743.679, 48805.881) ( nan, nan, nan) angle (-28.401, -28.058, -114.468) (-28.401, -28.058, -114.468) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 72.815, -3.999, 81.412) ( nan, nan, nan) torsion ( 0.079, -0.259, 0.848) ( 0.079, -0.259, 0.848) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.346, 0.026, -1.842) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.342, -0.661, -0.174) ( nan, nan, nan) angle ( 85.992, -182.890, 31.635) ( 85.992, -182.888, 31.634) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-57.373, 88.225, -17.427) ( nan, nan, nan) torsion ( -0.196, 0.098, 1.142) ( -0.196, 0.098, 1.142) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.810, 8.462, -1.512) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.186, 0.025, -0.682) ( nan, nan, nan) angle ( -7.158, -0.142, 1.945) ( -7.157, -0.142, 1.945) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) (-100.592, 15.835, 27.160) ( nan, nan, nan) torsion ( -0.091, -0.585, 0.003) ( -0.091, -0.585, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.312, 1.885, 1.857) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.403, -2.468, 0.627) ( nan, nan, nan) angle ( 86.542, 16.328, 8.697) ( 86.543, 16.328, 8.697) ( 0.00, 0.00, 0.00) strbnd ( -1.600, inf, inf) (-44.475, 12.595, -6.015) (2679.84, nan, nan) torsion ( 0.015, -0.051, -0.123) ( 0.015, -0.051, -0.123) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -5308.547, -4969.188) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.717, -0.297, -0.824) ( nan, nan, nan) angle (-16.497, -7.692, -11.581) (-16.497, -7.692, -11.580) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-130.231, -27.539, -99.182) ( nan, nan, nan) torsion ( 0.058, 1.529, -0.502) ( 0.058, 1.529, -0.502) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (152132.185, 152132.226, 152132.177) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.657, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (1225272.638, 145900.449, -99425.567) ( nan, nan, nan) angle ( 9.116, -57.267, 28.306) ( 9.116, -57.267, 28.306) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-48.091, 46.090, -6.748) ( nan, nan, nan) torsion ( 0.020, 0.130, 0.441) ( 0.020, 0.130, 0.441) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-75.011, 82.705, -48.094) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.341, -0.134, -0.567) ( nan, nan, nan) angle (-29.369, 5.758, 16.287) (-29.368, 5.758, 16.287) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-321.472, 47.600, 172.162) ( nan, nan, nan) torsion ( -0.008, -0.205, 0.053) ( -0.008, -0.205, 0.053) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.405, 3.660, -0.640) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -1.120, -2.000, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.000, 333575.436, -78199.177) ( nan, nan, nan) angle (-84.183, 4.083, 17.415) (-84.183, 4.083, 17.415) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (279.689, -57.354, -52.952) ( nan, nan, nan) torsion ( -0.072, -0.077, -0.329) ( -0.072, -0.077, -0.329) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.053, 8.312, 35.085) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-2942926.832, 2663719.721, -253489.544) ( nan, nan, nan) angle ( 33.863, 40.874, 36.369) ( 33.863, 40.873, 36.369) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-36.177, -133.523, -61.482) ( nan, nan, nan) torsion ( 0.914, 0.966, -0.457) ( 0.914, 0.966, -0.457) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.661, -0.897, 2.269) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.177, 1.777, -3.216) ( nan, nan, nan) angle ( -0.571, -3.145, -1.769) ( -0.570, -3.144, -1.769) ( 0.03, 0.01, 0.01) strbnd ( -nan, -nan, -nan) (-291.436, 211.496, 102.223) ( nan, nan, nan) torsion ( -0.862, 0.953, 0.479) ( -0.862, 0.953, 0.479) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -2.000, -5001.196) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.135, 2.009, 2.147) ( nan, nan, nan) angle ( -8.465, 4.014, -4.287) ( -8.465, 4.014, -4.286) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-445.766, 161.260, -177.820) ( nan, nan, nan) torsion ( 0.538, -0.186, 0.208) ( 0.538, -0.186, 0.208) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.691, -1.058, -1.686) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.040, -1.499, 1.930) ( nan, nan, nan) angle ( 7.432, 0.423, 0.483) ( 7.433, 0.423, 0.483) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) (-568.522, 17.679, 1.480) ( nan, nan, nan) torsion ( 0.890, -0.521, -0.386) ( 0.890, -0.521, -0.386) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.409, 0.014, -2.198) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.250, 2.247, -2.451) ( nan, nan, nan) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -0.193, -0.135, 1.231) ( nan, nan, nan) torsion ( -0.480, 0.851, 0.732) ( -0.480, 0.851, 0.732) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.226, -3.128, -0.102) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.260, 1.746, 3.033) ( nan, nan, nan) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -nan, -nan, -nan) ( -0.199, -0.015, -1.540) ( nan, nan, nan) torsion ( -1.958, 1.092, -0.461) ( -1.958, 1.092, -0.461) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.442, -2.072, -0.666) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.133, -2.001, 0.581) ( nan, nan, nan) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -nan, -nan, -nan) ( -0.121, -0.013, 0.295) ( nan, nan, nan) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.581, 2.619, 0.904) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.580, 1.891, -0.905) ( nan, nan, nan) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -nan, -nan, -nan) ( -0.325, 0.488, 0.279) ( nan, nan, nan) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.147, -3.576, -1.935) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.610, 0.315, 1.636) ( nan, nan, nan) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -nan, -nan, -nan) ( -0.282, 0.382, 0.365) ( nan, nan, nan) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.375, -2.881, -1.817) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-5693247.593, -1557992.651, 652465.009) ( nan, nan, nan) angle ( -5.713, 28.116, 17.284) ( -5.713, 28.116, 17.283) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 41.944, -33.193, -29.835) ( nan, nan, nan) torsion ( -0.106, 0.222, -0.396) ( -0.106, 0.222, -0.396) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.082, 1.199, 1.913) ( nan, nan, nan) ( nan, nan, nan) electro ( 1.957, -2.745, 0.157) ( 1.957, -2.745, 0.157) ( 0.00, 0.00, 0.00) 65 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-17.080, -2.760, 0.384) ( nan, nan, nan) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( -nan, -nan, -nan) ( 0.390, 0.135, -0.958) ( nan, nan, nan) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.213, 1.132, 7.265) ( nan, nan, nan) ( nan, nan, nan) electro ( 21.362, 0.372, -9.306) ( 21.362, 0.372, -9.305) ( 0.00, 0.00, 0.00) not ok 14 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.859, -9.942, -16.703) ( -0.365, 2.810, -4.691) (42.46, 128.27, 71.91) vdw (-10421.451, -3679.255, -19992.339) (-10421.384, -3679.382, -19991.664) ( 0.00, 0.00, 0.00) electro ( 0.184, -0.301, -1.035) ( 0.184, -0.301, -1.035) ( 0.00, 0.00, 0.00) 5 ( 0.429, 21328.865, 18346.605) (10454.172, 21327.995, 18348.372) (448047.46, 0.00, 0.01) bond (10681.178, 21477.847, 18531.792) (10681.249, 21477.990, 18531.907) ( 0.00, 0.00, 0.00) angle (-60.376, 16.815, 37.067) (-60.374, 16.816, 37.067) ( 0.00, 0.01, 0.00) strbnd (-163.816, -167.687, -219.322) (-163.817, -167.687, -219.324) ( 0.00, 0.00, 0.00) torsion ( 0.324, -1.260, 1.586) ( 0.324, -1.260, 1.586) ( 0.00, 0.02, 0.04) oop ( 1.180, 1.858, -2.888) ( 0.368, 0.844, -1.235) (68.81, 54.58, 57.25) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-2838.172, 5651.583, 3806.022) (-2843.551, 5649.062, 3805.457) ( 0.19, 0.04, 0.01) bond (-2987.623, 5697.267, 3863.971) (-2987.594, 5697.329, 3864.004) ( 0.00, 0.00, 0.00) angle (164.127, 131.714, 103.506) (164.129, 131.714, 103.506) ( 0.00, 0.00, 0.00) strbnd (-30.747, -175.109, -178.492) (-30.749, -175.109, -178.493) ( 0.01, 0.00, 0.00) torsion ( -1.140, -0.464, 5.326) ( -1.140, -0.465, 5.327) ( 0.03, 0.00, 0.01) oop ( 14.196, -1.867, 12.867) ( 8.788, -4.451, 12.268) (38.10, 138.38, 4.65) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 70.720, 67.823, -56.080) ( 70.747, 67.770, -56.413) ( 0.04, 0.08, 0.59) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 80.495, -34.237, -63.103) ( 80.497, -34.235, -63.103) ( 0.00, 0.01, 0.00) strbnd ( -6.153, 52.043, 21.689) ( -6.154, 52.043, 21.689) ( 0.02, 0.00, 0.00) torsion ( 2.000, -3.310, -6.665) ( 2.000, -3.310, -6.664) ( 0.00, 0.00, 0.01) oop ( -4.611, 5.407, -0.737) ( -4.592, 5.345, -1.070) ( 0.43, 1.15, 24.58) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -1.351, -32.881, 3.130) ( -1.341, -32.874, 3.083) ( 0.77, 0.02, 1.48) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.012, 0.117, -0.106) ( 0.012, 0.117, -0.105) ( 0.00, 0.00, 0.01) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( -0.024, 0.246, -0.005) ( -0.024, 0.246, -0.005) ( 0.00, 0.00, 0.00) electro ( -0.414, -1.241, -0.258) ( -0.414, -1.241, -0.258) ( 0.00, 0.00, 0.00) 9 ( 43.975, 3.946, 1.173) ( 43.978, 3.945, 1.085) ( 0.01, 0.02, 7.49) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.110, 0.225, 2.689) ( 0.110, 0.225, 2.691) ( 0.00, 0.00, 0.05) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.336, 1.880, -0.326) ( 1.336, 1.880, -0.326) ( 0.00, 0.00, 0.00) electro ( -0.447, 0.688, -0.314) ( -0.447, 0.688, -0.314) ( 0.00, 0.00, 0.00) 10 (-42.924, -15.009, 55.616) (-38.130, -12.589, 56.437) (11.17, 16.12, 1.48) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 6.846, -4.231, 20.823) ( 6.848, -4.229, 20.824) ( 0.03, 0.04, 0.00) strbnd (-11.321, 4.151, 44.668) (-11.322, 4.151, 44.668) ( 0.01, 0.01, 0.00) torsion ( 0.430, -0.074, -3.150) ( 0.430, -0.075, -3.149) ( 0.01, 0.00, 0.02) oop ( -7.928, -4.853, -8.822) ( -3.140, -2.441, -8.002) (60.39, 49.70, 9.30) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-19955.708, -18200515.722, -11377865.918) (621606.269, -5860986.236, 9560.955) (3214.93, 67.80, 100.08) bond (621647.680, -5861590.923, 9543.564) (621651.018, -5861579.812, 9546.807) ( 0.00, 0.00, 0.03) angle ( 33.277, -25.026, 33.780) ( 33.277, -25.026, 33.780) ( 0.00, 0.00, 0.00) strbnd (-77.826, 617.817, -18.764) (-77.826, 617.817, -18.765) ( 0.00, 0.00, 0.00) torsion ( 0.079, 0.028, -0.580) ( 0.079, 0.028, -0.580) ( 0.00, 0.00, 0.00) oop ( 0.625, 0.162, -1.449) ( 0.032, 0.012, -0.287) (37.03, 2.44, 80.19) vdw ( -0.032, 0.187, -0.023) ( -0.032, 0.187, -0.023) ( 0.00, 0.00, 0.00) electro ( -0.280, 0.559, 0.023) ( -0.280, 0.559, 0.023) ( 0.00, 0.00, 0.00) 12 ( -2.451, 3.319, -2.078) ( -2.447, 3.326, -2.007) ( 0.16, 0.21, 3.42) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.654, 0.279, -0.018) ( 0.654, 0.279, -0.018) ( 0.00, 0.00, 0.00) electro ( 0.580, -0.457, 0.194) ( 0.580, -0.457, 0.194) ( 0.00, 0.00, 0.00) 13 ( -4.076, -5.018, -1.807) ( -4.073, -5.013, -1.782) ( 0.08, 0.10, 1.35) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.17, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.074, -0.264, -2.269) ( -0.074, -0.264, -2.269) ( 0.00, 0.00, 0.02) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 0.338, -0.535, 0.031) ( 0.338, -0.535, 0.031) ( 0.00, 0.00, 0.00) electro ( -0.027, -1.189, 0.262) ( -0.027, -1.189, 0.262) ( 0.00, 0.00, 0.00) 14 (-160.116, 247.250, -26.573) (-159.145, 247.740, -27.935) ( 0.61, 0.20, 5.12) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.20, 0.35, 0.16) angle (-179.535, 199.555, -84.175) (-179.535, 199.558, -84.176) ( 0.00, 0.00, 0.00) strbnd ( 28.547, 50.671, 39.674) ( 28.546, 50.670, 39.673) ( 0.00, 0.00, 0.00) torsion ( -9.130, -4.026, 12.114) ( -9.130, -4.026, 12.114) ( 0.00, 0.00, 0.00) oop ( -1.228, -1.276, 2.667) ( -0.261, -0.792, 1.301) (78.72, 37.97, 51.20) vdw ( -0.667, 2.525, 1.776) ( -0.667, 2.525, 1.776) ( 0.00, 0.00, 0.00) electro ( -0.102, -1.008, 0.980) ( -0.102, -1.008, 0.980) ( 0.00, 0.00, 0.00) 15 ( 2.970, -4.130, -1.575) ( 2.992, -4.070, -1.670) ( 0.74, 1.44, 6.04) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.24, 0.03, 0.04) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( 0.028, 0.120, -0.177) ( 0.028, 0.120, -0.177) ( 0.00, 0.00, 0.00) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.346, -0.165, -0.159) ( -0.346, -0.165, -0.159) ( 0.00, 0.00, 0.00) electro ( -0.772, -0.133, 0.031) ( -0.772, -0.133, 0.031) ( 0.00, 0.00, 0.00) 16 ( 1.585, 1.220, 5.831) ( 1.583, 1.209, 5.853) ( 0.14, 0.91, 0.38) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.15, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( -0.735, -2.086, 3.295) ( -0.735, -2.086, 3.296) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.189, 0.151, -0.204) ( -1.189, 0.151, -0.204) ( 0.00, 0.00, 0.00) electro ( -0.559, 0.628, 0.676) ( -0.559, 0.628, 0.676) ( 0.00, 0.00, 0.00) 17 (151.998, 7.660, 69.124) (152.253, 8.026, 68.546) ( 0.17, 4.79, 0.84) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.00, 0.01, 0.01) angle ( 35.465, -1.986, 10.943) ( 35.466, -1.986, 10.943) ( 0.00, 0.00, 0.00) strbnd (115.940, -16.168, 43.292) (115.940, -16.168, 43.291) ( 0.00, 0.00, 0.00) torsion ( 0.872, 1.286, -2.054) ( 0.872, 1.286, -2.054) ( 0.00, 0.01, 0.01) oop ( -0.390, -0.665, 1.075) ( -0.136, -0.302, 0.497) ( 9.93, 24.19, 53.81) vdw ( -0.441, -0.543, -0.481) ( -0.441, -0.543, -0.481) ( 0.00, 0.00, 0.00) electro ( 3.722, -0.374, 1.341) ( 3.722, -0.374, 1.341) ( 0.00, 0.00, 0.00) 18 (-16.471, -33.403, 13.819) (-16.478, -33.367, 14.004) ( 0.04, 0.11, 1.34) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.03, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.377, 1.337, 7.665) ( -0.377, 1.337, 7.665) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 0.944, 0.086, -0.934) ( 0.944, 0.086, -0.934) ( 0.00, 0.00, 0.00) electro ( -2.390, -1.245, 0.557) ( -2.390, -1.245, 0.557) ( 0.00, 0.00, 0.00) 19 (-116.236, 96.367, 31.490) (-116.233, 96.370, 31.491) ( 0.00, 0.00, 0.00) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.01) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-105.848, 113.686, 42.127) (-105.846, 113.688, 42.127) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (10458.368, 3228.500, 20160.398) (10458.437, 3228.366, 20161.074) ( 0.00, 0.00, 0.00) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (10465.396, 3236.442, 20170.394) (10465.463, 3236.307, 20171.068) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 56.581, 318.560, -223.126) ( 56.582, 318.567, -223.123) ( 0.00, 0.00, 0.00) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 61.899, 331.252, -218.865) ( 61.897, 331.258, -218.863) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-5428.350, 1446878.866, -81253.028) (-5427.543, 1446881.690, -81252.215) ( 0.01, 0.00, 0.00) bond (-5438.161, 1446962.588, -81254.569) (-5437.354, 1446965.411, -81253.756) ( 0.01, 0.00, 0.00) angle (-75.279, 1.722, 35.697) (-75.279, 1.722, 35.697) ( 0.00, 0.00, 0.00) strbnd ( 85.430, -83.650, -34.900) ( 85.430, -83.650, -34.899) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.340, -1.794, 0.743) ( -0.340, -1.794, 0.743) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-151323.941, 1753993.287, 183807.724) (-151322.994, 1753996.479, 183808.680) ( 0.00, 0.00, 0.00) bond (-151336.935, 1754076.127, 183809.367) (-151335.987, 1754079.319, 183810.323) ( 0.00, 0.00, 0.00) angle (-27.640, 4.746, -68.047) (-27.641, 4.746, -68.047) ( 0.00, 0.00, 0.00) strbnd ( 41.117, -86.629, 66.683) ( 41.117, -86.629, 66.683) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.483, -0.958, -0.280) ( -0.483, -0.957, -0.280) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-316556.163, 1978980.054, -124484.105) (-316555.083, 1978983.500, -124483.078) ( 0.00, 0.00, 0.00) bond (-316569.670, 1979064.192, -124482.857) (-316568.591, 1979067.638, -124481.830) ( 0.00, 0.00, 0.00) angle ( 16.695, 6.038, 53.531) ( 16.695, 6.038, 53.531) ( 0.00, 0.00, 0.00) strbnd ( -2.273, -88.741, -55.294) ( -2.273, -88.741, -55.294) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.915, -1.435, 0.515) ( -0.915, -1.435, 0.515) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, 0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-34.128, 31.160, 0.000) ( nan, nan, nan) angle (-10.738, 6.671, 9.152) (-10.737, 6.671, 9.153) ( 0.01, 0.01, 0.02) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 3.364, -2.274, -2.952) ( nan, nan, nan) ( nan, nan, nan) oop ( 1.617, 5.190, 0.984) ( 1.536, 4.603, 0.810) ( 5.05, 11.31, 17.11) vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 12.133, -26.880, -35.753) ( nan, nan, nan) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 12.413, -17.159, -20.000) ( nan, nan, nan) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.023, -3.162, 3.559) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-26.880, 35.753, 12.133) ( nan, nan, nan) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -1.454, inf) (-78.313, -896.045, 405.972) ( 0.00, 61543.14, nan) torsion ( 3.326, 2.145, 4.783) ( 3.326, 2.145, 4.783) ( 0.00, 0.00, 0.00) oop ( 0.833, 1.899, 0.883) ( 0.896, 1.646, 0.765) ( 5.20, 13.36, 10.42) vdw (2166.390, -12386.128, -944.652) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( 10.684, -6.613, -9.183) ( 10.685, -6.613, -9.182) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -8.254, -5.150, -2.910) ( nan, nan, nan) ( nan, nan, nan) oop ( -3.604, -10.392, -4.203) ( -3.179, -8.907, -3.474) (11.80, 14.29, 17.34) vdw ( -8.651, -10.854, 5.134) ( -8.651, -10.854, 5.134) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-13228.143, 248541.794, -49210.850) ( nan, nan, nan) angle ( 13.191, 112.924, -110.848) ( 13.192, 112.925, -110.847) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 28.203, 591.014, -359.663) ( nan, nan, nan) torsion ( -0.744, -4.842, 14.251) ( -0.744, -4.841, 14.252) ( 0.00, 0.00, 0.00) oop ( 9.761, -15.100, -5.427) ( 9.445, -13.558, -4.864) ( 3.24, 10.21, 10.37) vdw ( 8.708, -10.872, -5.094) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 12.133, 26.880, -35.753) ( nan, nan, nan) angle ( 77.377, -82.865, 68.409) ( 77.379, -82.864, 68.410) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 46.718, -114.021, 75.693) ( nan, nan, nan) torsion ( 0.299, 6.144, 10.725) ( 0.299, 6.144, 10.726) ( 0.01, 0.00, 0.00) oop ( -4.246, -0.187, -11.415) ( -3.534, 0.013, -9.228) (16.76, 3.75, 19.16) vdw ( 14.027, 3.167, 3.562) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 31.160, 0.000, 34.128) ( nan, nan, nan) angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 15.276, 0.000, 24.742) ( nan, nan, nan) torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( -5.318, -9.365, 6.001) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 35.753, 12.133, -26.880) ( nan, nan, nan) angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( 20.000, 12.413, -17.159) ( nan, nan, nan) torsion (-10353.276, -11901.968, -11896.919) ( -3.322, 4.134, 9.211) (99.97, 100.03, 100.08) oop ( 1.379, -0.017, 4.706) ( 1.128, 0.704, 5.000) (18.17, 1.23, 6.26) vdw (-30.796, -8.938, -1442.276) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-14.577, -43.260, 7.491) ( nan, nan, nan) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -4.670, -27.651, 7.697) ( nan, nan, nan) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (1272421.582, 1272423.098, 1272422.202) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (10498.534, -21603.659, 5883.688) ( nan, nan, nan) angle (162.246, -59.036, 58.480) (162.247, -59.035, 58.480) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (364.557, -304.199, 141.335) ( nan, nan, nan) torsion (-16.108, -4.162, -0.358) (-16.108, -4.162, -0.358) ( 0.00, 0.01, 0.00) oop ( 3.097, 16.743, 4.400) ( 2.002, 13.911, 4.230) (35.34, 16.92, 3.87) vdw (-19.998, 13.061, -0.297) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-26.880, -35.753, 12.133) ( nan, nan, nan) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-17.159, -20.000, 12.413) ( nan, nan, nan) torsion ( -1.302, -7.851, -3.803) ( -1.302, -7.851, -3.803) ( 0.02, 0.01, 0.01) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -1.788, 18.584, 81.092) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (51606.906, -44751.123, 53342.057) ( nan, nan, nan) angle ( 94.076, -97.565, -45.732) ( 94.077, -97.564, -45.730) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (380.519, -324.958, 155.289) ( nan, nan, nan) torsion ( -3.508, 2.843, 1.547) ( -3.508, 2.843, 1.548) ( 0.00, 0.01, 0.02) oop ( 1.081, -1.229, -9.909) ( 1.714, -1.577, -10.573) (58.52, 28.25, 6.70) vdw ( -3.821, 14.075, 3.109) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-34.128, -31.160, 0.000) ( nan, nan, nan) angle (-22.457, 10.313, -9.903) (-22.456, 10.313, -9.902) ( 0.01, 0.01, 0.02) strbnd ( -nan, -nan, -nan) (-80.705, 53.004, -4.125) ( nan, nan, nan) torsion ( 8.700, 6.890, 8.018) ( 8.700, 6.890, 8.018) ( 0.00, 0.01, 0.00) oop ( -2.126, -6.439, -3.775) ( -2.160, -5.706, -3.515) ( 1.59, 11.39, 6.87) vdw (-128.421, 69.860, -5.426) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 7.491, -14.577, -43.260) ( nan, nan, nan) angle (-87.921, -176.777, 55.870) (-87.920, -176.776, 55.870) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 17.053, -187.069, -11.582) ( nan, nan, nan) torsion ( 12.474, 4.748, 25.006) ( 12.474, 4.748, 25.006) ( 0.00, 0.01, 0.00) oop ( 1.720, -0.717, 5.672) ( -0.365, -0.960, 0.605) (121.25, 17.43, 89.33) vdw (951.853, 1669.239, 3492.688) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 34.128, 31.160, 0.000) ( nan, nan, nan) angle ( 3.802, -31.428, 9.696) ( 3.803, -31.427, 9.698) ( 0.04, 0.00, 0.02) strbnd ( -nan, -nan, -nan) ( 53.205, -145.248, 73.275) ( nan, nan, nan) torsion ( 10.390, 0.259, -2.525) ( 10.390, 0.259, -2.525) ( 0.00, 0.02, 0.01) oop ( -6.340, 4.220, 2.306) ( -6.225, 3.609, 2.469) ( 1.81, 14.49, 7.07) vdw ( 11.028, -8.684, -0.199) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 31.160, 0.000, -34.128) ( nan, nan, nan) angle ( 0.043, 0.016, -0.056) ( 0.044, 0.017, -0.054) ( 0.00, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 5.822, 1.559, -3.354) ( nan, nan, nan) ( nan, nan, nan) oop ( 5.190, 0.984, 1.617) ( 4.603, 0.810, 1.536) (11.31, 17.11, 5.05) vdw ( -5.275, 9.416, -5.993) ( -5.275, 9.416, -5.993) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-14.577, 43.260, 7.491) ( nan, nan, nan) angle ( -8.209, 10.254, 11.672) ( -8.208, 10.255, 11.674) ( 0.01, 0.01, 0.01) strbnd ( -nan, -nan, -nan) (172.130, -116.919, -88.199) ( nan, nan, nan) torsion ( 2.930, 4.328, 3.571) ( 2.930, 4.328, 3.572) ( 0.02, 0.01, 0.01) oop ( 2.219, 0.396, 2.019) ( 1.445, 0.295, 1.373) (34.88, 4.00, 31.97) vdw ( 3.996, -1.678, 11.764) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -7.491, -14.577, 43.260) ( nan, nan, nan) angle (-23.897, 28.746, -16.036) (-23.895, 28.747, -16.035) ( 0.01, 0.00, 0.01) strbnd ( -nan, -nan, -nan) (-95.144, 54.138, -39.742) ( nan, nan, nan) torsion ( -4.442, 4.316, -4.666) ( -4.442, 4.316, -4.666) ( 0.01, 0.01, 0.01) oop ( 2.033, 0.829, 6.659) ( 1.724, 1.187, 6.430) (15.16, 29.63, 3.44) vdw (-17.619, 12.755, 0.724) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 34.128, -31.160, 0.000) ( nan, nan, nan) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 24.742, -15.276, -0.000) ( nan, nan, nan) torsion ( -1.115, -12.389, -4.044) ( -1.115, -12.389, -4.044) ( 0.01, 0.01, 0.01) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw (-4482.968, 10105.528, -826.578) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-80102.306, 137753.324, 22038.791) ( nan, nan, nan) angle (103.815, 237.860, -152.456) (103.816, 237.860, -152.456) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-205.835, 693.336, -195.168) ( nan, nan, nan) torsion ( -1.396, -1465.379, -1582.095) ( -0.093, -1.402, 6.075) (93.31, 99.90, 100.38) oop ( -1.081, -1.719, 0.504) ( -1.090, -1.561, -0.638) ( 0.89, 9.18, 57.57) vdw (411.364, -265.010, -985.840) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-16917.812, -24804.566, 13072.240) ( nan, nan, nan) angle ( -6.785, -167.807, -59.460) ( -6.784, -167.806, -59.458) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-164.471, -452.484, -13.362) ( nan, nan, nan) torsion ( 5.528, -1.775, -1.510) ( 5.529, -1.775, -1.510) ( 0.00, 0.01, 0.02) oop ( 7.360, 10.748, -15.604) ( 5.327, 8.884, -13.975) (27.63, 17.34, 10.44) vdw (466.867, -51.302, -250.685) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-354595.598, 692023.580, 75542.627) ( nan, nan, nan) angle ( 44.907, 55.549, -61.888) ( 44.907, 55.550, -61.888) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-331.120, 606.699, 9.248) ( nan, nan, nan) torsion ( 5.903, 0.806, -4.260) ( 5.903, 0.807, -4.260) ( 0.01, 0.02, 0.00) oop ( -3.606, -2.208, -2.190) ( -3.252, -2.203, -1.527) ( 9.83, 0.22, 30.27) vdw ( 10.204, -0.874, 11.854) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-35.753, -12.133, -26.880) ( nan, nan, nan) angle ( 61.417, -96.335, 4.819) ( 61.418, -96.334, 4.820) ( 0.00, 0.00, 0.03) strbnd ( -nan, -nan, -nan) ( 24.422, -190.638, 12.860) ( nan, nan, nan) torsion ( 0.901, -7.345, -8.331) ( 0.901, -7.345, -8.331) ( 0.05, 0.00, 0.00) oop ( -5.165, 11.036, 4.342) ( -4.903, 10.082, 3.486) ( 5.08, 8.64, 19.72) vdw ( 19.870, -29.227, -3.170) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-35.753, -12.133, 26.880) ( nan, nan, nan) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( -nan, -nan, -nan) (-20.000, -12.413, 17.159) ( nan, nan, nan) torsion ( -2.828, 4.560, 0.014) ( -2.827, 4.561, 0.014) ( 0.02, 0.01, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 7.418, -18.326, 0.578) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 7.491, -14.577, 43.260) ( nan, nan, nan) angle ( 17.424, 28.818, 1.027) ( 17.425, 28.819, 1.029) ( 0.01, 0.00, 0.12) strbnd ( -nan, -nan, -nan) ( 72.813, 57.975, 2.275) ( nan, nan, nan) torsion ( 4.247, 6.874, -0.021) ( 4.248, 6.875, -0.021) ( 0.00, 0.01, 0.00) oop ( -3.674, -1.147, 7.760) ( -3.170, -0.603, 7.320) (13.71, 47.39, 5.67) vdw (429.029, 748.704, -1778.448) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-26.880, -35.753, -12.133) ( nan, nan, nan) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd ( -nan, -nan, -nan) (-33.157, -3.793, -2.399) ( nan, nan, nan) torsion ( -4.827, -6.666, 7.794) ( -4.826, -6.666, 7.795) ( 0.01, 0.01, 0.00) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -9.859, 5.059, -55.696) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-12.448, 26.533, 26.357) ( nan, nan, nan) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( -nan, -nan, -nan) ( 29.601, 21.772, 10.438) ( nan, nan, nan) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.065, 7.822, -13.310) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 26.880, -35.753, -12.133) ( nan, nan, nan) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 17.159, -20.000, -12.413) ( nan, nan, nan) torsion ( 2.796, -2.803, 2.798) ( 2.796, -2.802, 2.799) ( 0.01, 0.02, 0.01) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -1.394, 3.678, -18.526) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( 0.007, -0.095, 0.036) ( 0.008, -0.094, 0.037) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -9.852, -7.673, -3.162) ( nan, nan, nan) ( nan, nan, nan) oop ( -9.386, -2.576, -4.818) ( -8.384, -2.120, -4.373) (10.67, 17.68, 9.24) vdw (-10.810, 5.164, -8.617) (-10.810, 5.164, -8.617) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-14.577, 43.260, -7.491) ( nan, nan, nan) angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -4.670, 27.651, -7.697) ( nan, nan, nan) torsion ( 0.032, -0.019, -0.018) ( 0.032, -0.019, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 13.147, 4.796, -10.394) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 14.577, -43.260, -7.491) ( nan, nan, nan) angle (-22.584, 22.841, -22.908) (-22.583, 22.842, -22.906) ( 0.00, 0.01, 0.01) strbnd ( -nan, -nan, -nan) (-62.695, 67.210, -66.376) ( nan, nan, nan) torsion ( -0.243, 4.856, -2.578) ( -0.243, 4.856, -2.578) ( 0.01, 0.01, 0.01) oop ( -4.006, -0.521, 3.312) ( -4.080, -0.772, 3.764) ( 1.86, 13.09, 13.63) vdw (-10.698, -5.945, -8.471) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-12.133, -26.880, 35.753) ( nan, nan, nan) angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) (-12.413, -17.159, 20.000) ( nan, nan, nan) torsion ( 7.332, -3.173, 5.746) ( 7.332, -3.173, 5.747) ( 0.01, 0.01, 0.01) oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.067, -3.672, -2.575) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-31.160, 0.000, -34.128) ( nan, nan, nan) angle ( 16.812, -32.920, -0.024) ( 16.812, -32.918, -0.022) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) (102.317, -228.502, 0.500) ( nan, nan, nan) torsion ( -7.868, -2.549, 0.008) ( -7.868, -2.549, 0.008) ( 0.01, 0.01, 0.00) oop ( 0.083, 1.161, 0.005) ( 0.675, 1.345, 0.005) ( 4.90, 15.86, 0.00) vdw ( 10.060, 9.331, -8.337) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 7.491, 14.577, 43.260) ( nan, nan, nan) angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( 7.697, 4.670, 27.651) ( nan, nan, nan) torsion ( -4.856, 7.847, -0.018) ( -4.855, 7.847, -0.018) ( 0.01, 0.01, 0.00) oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 9.028, -12.886, 4.392) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-26.880, 35.753, -12.133) ( nan, nan, nan) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd ( -nan, -nan, -nan) (-33.157, 3.793, -2.399) ( nan, nan, nan) torsion ( -0.015, 7.014, 4.955) ( -0.015, 7.015, 4.955) ( 0.00, 0.01, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.632, -3.768, -14.202) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-14.577, -43.260, -7.491) ( nan, nan, nan) angle ( 48.540, 45.242, -43.116) ( 48.541, 45.243, -43.115) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 41.235, 62.936, -33.603) ( nan, nan, nan) torsion ( 3.487, 4.962, -5.884) ( 3.488, 4.962, -5.884) ( 0.01, 0.00, 0.01) oop ( -3.887, -8.012, 10.556) ( -2.426, -6.680, 9.303) (37.59, 16.62, 11.87) vdw ( 21.084, -12.295, -5.112) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 12.133, -26.880, 35.753) ( nan, nan, nan) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( -nan, -nan, -nan) ( 11.183, -22.718, 19.529) ( nan, nan, nan) torsion ( 0.727, 1652.231, 1827.986) ( 3.530, 3.190, 1.117) (203.75, 99.81, 99.94) oop ( 1.300, 0.978, 3.469) ( 1.245, 1.024, 3.123) ( 4.22, 4.50, 10.00) vdw ( -1.120, -2.000, -9440.081) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 43.260, 7.491, 14.577) ( nan, nan, nan) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( -nan, -nan, -nan) ( 14.443, 25.673, 15.791) ( nan, nan, nan) torsion ( -0.018, -2.937, 4.745) ( -0.018, -2.937, 4.746) ( 0.00, 0.01, 0.01) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.916, 8.505, -10.776) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-30.813, 15.086, 19.380) ( nan, nan, nan) angle ( 13.477, -3.066, -3.046) ( 13.479, -3.064, -3.045) ( 0.01, 0.06, 0.03) strbnd ( -nan, -nan, -nan) (-114.398, 62.399, 80.905) ( nan, nan, nan) torsion ( -4.499, 9.624, -3.780) ( -4.499, 9.624, -3.779) ( 0.01, 0.00, 0.02) oop ( -0.009, -1.078, 1.768) ( 0.168, -1.015, 1.204) ( 0.16, 5.86, 31.91) vdw ( 0.019, 11.814, -8.947) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-273843.421, 798120.444, 493238.002) ( nan, nan, nan) angle (-49.400, -2.620, 64.202) (-49.399, -2.618, 64.202) ( 0.00, 0.06, 0.00) strbnd ( -nan, -nan, -nan) (-374.739, 526.170, 508.583) ( nan, nan, nan) torsion ( 5.342, 0.225, 0.367) ( 5.342, 0.225, 0.367) ( 0.00, 0.01, 0.01) oop ( -3.350, -5.383, 4.376) ( -3.427, -5.716, 4.421) ( 2.31, 6.19, 1.03) vdw ( 14.234, 3.120, -4.071) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-12.133, 26.880, 35.753) ( nan, nan, nan) angle ( -0.017, 0.089, -0.015) ( -0.016, 0.091, -0.014) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.687, 4.747, 1.390) ( nan, nan, nan) ( nan, nan, nan) oop ( 4.202, 1.593, 3.207) ( 3.788, 1.310, 2.844) ( 9.86, 17.72, 11.34) vdw (-14.010, 3.144, -3.531) (-14.010, 3.144, -3.531) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 26.880, 35.753, -12.133) ( nan, nan, nan) angle ( 0.088, -0.026, -0.005) ( 0.089, -0.025, -0.004) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 4.895, -2.949, 1.899) ( nan, nan, nan) ( nan, nan, nan) oop ( 1.990, 5.209, 3.221) ( 1.646, 4.311, 2.666) (17.28, 17.24, 17.23) vdw ( 3.093, -3.627, -14.104) ( 3.093, -3.627, -14.104) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-12.448, -26.533, 26.357) ( nan, nan, nan) angle ( -1.928, -4.052, -7.886) ( -1.926, -4.051, -7.885) ( 0.09, 0.05, 0.01) strbnd ( -nan, -nan, -nan) (201.192, -206.010, -106.455) ( nan, nan, nan) torsion ( 4.383, -1.632, -14.781) ( 4.383, -1.632, -14.781) ( 0.01, 0.01, 0.00) oop ( 0.568, 1.635, -4.145) ( 0.412, 1.770, -3.954) ( 8.88, 8.22, 4.60) vdw ( -5.070, -8.687, -11.057) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 43.260, -7.491, 14.577) ( nan, nan, nan) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( -nan, -nan, -nan) ( 14.443, -25.673, 15.791) ( nan, nan, nan) torsion ( -0.014, 1.823, 2.944) ( -0.014, 1.823, 2.944) ( 0.00, 0.02, 0.02) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.658, -12.234, -1.434) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-30.813, -15.086, 19.380) ( nan, nan, nan) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd ( -nan, -nan, -nan) (-26.815, 14.635, -11.154) ( nan, nan, nan) torsion ( -1.344, -1.830, 0.566) ( -1.343, -1.830, 0.567) ( 0.02, 0.01, 0.04) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 9.386, -6.007, -5.270) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 18 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (106.417, -33168.410, -20344.714) (39218.425, -3197.491, 10241.569) (36753.67, 90.36, 150.34) bond (38889.889, -3099.184, 11132.173) (38890.132, -3099.127, 11132.244) ( 0.00, 0.00, 0.00) angle ( 25.070, 24.174, -80.852) ( 25.070, 24.173, -80.852) ( 0.00, 0.00, 0.00) strbnd ( -8.478, -3.248, 11.380) ( -8.478, -3.248, 11.380) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.437, 0.431) ( -0.009, 1.437, 0.431) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (311.707, -120.729, -821.648) (311.710, -120.726, -821.635) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-41.361, -18.281, -7.743) (-41.360, -18.278, -7.743) ( 0.00, 0.02, 0.00) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle (-12.141, -4.980, -1.060) (-12.140, -4.980, -1.060) ( 0.01, 0.00, 0.02) strbnd (-36.741, -12.914, -7.832) (-36.741, -12.914, -7.832) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-42.437, 20.834, 1.981) (-42.436, 20.836, 1.983) ( 0.00, 0.01, 0.08) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle (-10.658, 4.054, 1.304) (-10.658, 4.054, 1.304) ( 0.01, 0.01, 0.01) strbnd (-36.814, 14.855, -0.359) (-36.814, 14.855, -0.359) ( 0.00, 0.00, 0.00) torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -3.074, 0.769, 1.214) ( -3.072, 0.770, 1.215) ( 0.08, 0.05, 0.13) bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.737, 5.604, 1.537) ( -0.737, 5.604, 1.537) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.118, 4.638, 0.649) ( -2.116, 4.640, 0.650) ( 0.09, 0.05, 0.05) bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.438, 6.116, 1.428) ( -7.438, 6.116, 1.428) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.564, -1.372, -3.032) ( -0.563, -1.372, -3.029) ( 0.04, 0.05, 0.10) bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.597, 1.721, -0.693) ( -0.597, 1.721, -0.693) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( -0.166, 1.166, 0.104) ( 0.000, 0.000, 0.000) ( 2.77, 100.00, 1.08) vdw ( 0.000, -0.000, 0.000) ( 0.000, -0.000, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-301453524.780, 500800077.820, 22167671.204) (-301453449.788, 500800199.739, 22167719.779) ( 0.00, 0.00, 0.00) bond (-301455870.056, 500802565.765, 22167859.650) (-301455794.562, 500802688.608, 22167908.655) ( 0.00, 0.00, 0.00) angle (-204.750, -39.935, 78.483) (-204.748, -39.933, 78.482) ( 0.00, 0.00, 0.00) strbnd (2552.160, -2454.263, -265.574) (2552.156, -2454.272, -265.550) ( 0.00, 0.00, 0.01) torsion ( 1.425, 2.779, 2.815) ( 1.425, 2.779, 2.815) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-142.670, 1058.960, 507.355) (-143.836, 1058.546, 507.372) ( 0.82, 0.04, 0.00) bond ( 8.392, 10.681, -8.392) ( 8.646, 10.889, -8.142) ( 3.02, 1.95, 2.98) angle (-10.000, 1.167, 18.668) ( -9.997, 1.169, 18.670) ( 0.02, 0.16, 0.01) strbnd (-145.781, 1049.880, 501.309) (-145.784, 1049.878, 501.309) ( 0.00, 0.00, 0.00) torsion ( 4.942, 2.996, -6.002) ( 4.943, 2.996, -6.002) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 5 (-12.207, 8.392, -2.289) (-13.018, 7.101, -2.999) ( 6.65, 15.39, 31.01) bond (-12.207, 14.496, -1.526) (-12.697, 14.141, -1.636) ( 4.02, 2.45, 7.22) angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) torsion ( 0.125, 1.989, 7.559) ( 0.125, 1.989, 7.560) ( 0.00, 0.00, 0.01) oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) vdw ( -4.529, -9.576, -0.378) ( -4.529, -9.576, -0.378) ( 0.00, 0.00, 0.00) electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 6 ( 9.918, -3.815, 2.289) ( 8.851, -4.641, 1.226) (10.76, 21.66, 46.42) bond ( 3.815, 4.578, -0.000) ( 3.892, 4.858, -0.204) ( 2.01, 6.13, 0.00) angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) vdw ( 4.973, -9.604, 2.729) ( 4.973, -9.604, 2.729) ( 0.00, 0.00, 0.00) electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 7 ( -0.000, 1.526, 1.526) ( -0.787, 0.449, -0.250) ( 0.00, 70.58, 116.35) bond (-10.681, 11.444, 0.763) (-11.278, 11.212, 0.545) ( 5.59, 2.03, 16.62) angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) vdw ( 0.901, -5.596, 2.707) ( 0.901, -5.596, 2.707) ( 0.01, 0.00, 0.00) electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 8 ( -0.000, 1.526, 0.763) ( 0.764, 0.186, 0.078) ( 0.00, 87.82, 52.27) bond ( -1.526, -3.052, -19.073) ( -1.258, -2.725, -19.143) (17.57, 10.70, 0.36) angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.556, -3.897, -0.892) ( 5.557, -3.896, -0.892) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 1.526, -0.000, -0.000) ( 0.374, 0.238, -0.002) (75.49, 0.00, 0.00) bond ( -6.866, 11.444, 5.341) ( -6.980, 11.166, 5.803) ( 1.65, 2.43, 8.66) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.902, -3.333, 3.447) ( 4.902, -3.333, 3.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( -0.000, 0.763, -0.000) ( 0.285, 0.326, 0.221) ( 0.00, 33.33, 0.00) bond ( 3.815, 16.785, -9.155) ( 3.929, 16.951, -8.838) ( 3.00, 0.99, 3.46) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion (13538.181, 13538.157, 13538.128) ( 0.044, 0.020, -0.009) (100.00, 100.00, 100.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( -1.120, -2.000, -158408874244.103) (4558965642.890, -13745047702.599, -913069386.787) (407050503929.44, 687252385029.95, 99.42) bond (4558964916.992, -13745049975.586, -913070300.293) (4558965731.353, -13745048139.552, -913069548.959) ( 0.00, 0.00, 0.00) angle ( -0.375, -4.636, -1.076) ( -0.375, -4.636, -1.076) ( 0.00, 0.00, 0.00) strbnd (-88.090, 441.587, 163.268) (-88.090, 441.587, 163.268) ( 0.00, 0.00, 0.00) torsion ( 0.003, 0.002, -0.021) ( 0.003, 0.002, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-1336597375.488, 3817264617.920, 30773785.400) (-1336597163.267, 3817265096.545, 30773951.403) ( 0.00, 0.00, 0.00) bond (-1336600769.043, 3817270434.570, 30772576.904) (-1336600551.868, 3817270924.171, 30772751.738) ( 0.00, 0.00, 0.00) angle (-152.425, 101.560, -19.316) (-152.423, 101.562, -19.316) ( 0.00, 0.00, 0.00) strbnd (3539.836, -5929.397, 1213.868) (3539.828, -5929.405, 1213.886) ( 0.00, 0.00, 0.00) torsion ( -1.617, 1.307, 3.055) ( -1.617, 1.307, 3.055) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.814, -1.089, 2.040) ( 2.814, -1.089, 2.040) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-1824.951, 683.594, 6.104) (-1814.231, 688.748, 7.978) ( 0.59, 0.75, 30.72) bond ( 12.207, -24.414, -0.000) ( 19.199, -25.923, -5.468) (57.28, 6.18, 0.00) angle (127.878, -21.858, -0.767) (127.881, -21.856, -0.766) ( 0.00, 0.01, 0.08) strbnd (-1962.624, 736.467, 15.765) (-1962.629, 736.470, 15.772) ( 0.00, 0.00, 0.05) torsion ( 0.274, -0.628, 0.458) ( 0.274, -0.628, 0.458) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.044, 0.686, -2.018) ( 1.044, 0.686, -2.018) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -6.104, -12.207, -0.000) ( -1.334, -3.416, -1.381) (78.15, 72.02, 0.00) bond (-24.414, 18.311, -12.207) (-22.463, 22.963, -11.965) ( 7.99, 25.41, 1.98) angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) torsion ( -0.547, 1.316, 0.448) ( -0.546, 1.316, 0.448) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.373, 0.079, 2.316) ( -0.373, 0.079, 2.316) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-12.207, -0.000, -12.207) ( -0.754, -0.652, -0.742) (93.82, 0.00, 93.92) bond ( 6.104, -24.414, -0.000) ( 11.049, -27.488, 7.817) (81.03, 12.59, 0.00) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.548, -3.560, 3.463) ( 2.548, -3.560, 3.463) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.000, -0.000, 12.207) ( -1.050, -0.595, 1.041) ( 0.00, 0.00, 91.48) bond ( -6.104, 18.311, -6.104) ( -9.759, 20.769, -9.832) (59.89, 13.43, 61.09) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.528, -0.620, -0.362) ( -0.528, -0.620, -0.362) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -6.104, -6.104, -12.207) ( -1.081, -1.062, 0.182) (82.29, 82.61, 101.49) bond ( -0.000, -12.207, 12.207) ( -1.897, -13.450, 13.468) ( 0.00, 10.19, 10.33) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.985, 0.762, 0.074) ( 1.985, 0.762, 0.074) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.000, -0.000, 6.104) ( -0.965, -1.125, 0.543) ( 0.00, 0.00, 91.10) bond ( 12.207, -0.000, -0.000) ( 8.974, -7.164, -3.467) (26.48, 0.00, 0.00) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.213, 5.006, -1.050) ( -1.213, 5.006, -1.050) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -1.120, -513580400973.970, -563224295618.212) (2204391631.345, -2461290738.595, -691290.139) (196820681470.05, 99.52, 100.00) bond (2204391479.492, -2461291638.184, -691540.527) (2204391968.000, -2461291096.676, -691288.233) ( 0.00, 0.00, 0.04) angle ( -2.000, -2.671, -4.827) ( -2.000, -2.671, -4.827) ( 0.00, 0.00, 0.00) strbnd (-334.812, 360.661, 3.068) (-334.812, 360.661, 3.068) ( 0.00, 0.00, 0.00) torsion ( 0.157, 0.138, -0.159) ( 0.157, 0.138, -0.159) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.001, -0.046, 0.012) ( -0.001, -0.046, 0.012) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -0.000, -0.000, -12.207) ( -0.927, 0.021, -0.188) ( 0.00, 0.00, 98.46) bond ( 12.207, -0.000, 24.414) ( 4.256, -7.560, 15.333) (65.13, 0.00, 37.20) angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) torsion ( -2.428, 0.895, 0.642) ( -2.428, 0.895, 0.642) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.557, 3.030, -4.379) ( -4.557, 3.030, -4.379) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-4306719069907922.000, -4306722912411791.500, -4306720632897936.500) (1562689687.876, -2279814015.781, -300477.111) (100.00, 100.00, 100.00) bond (1562689782.715, -2279813964.844, -300488.281) (1562690143.088, -2279813449.629, -300259.597) ( 0.00, 0.00, 0.08) angle ( -8.593, -7.873, 3.485) ( -8.593, -7.873, 3.485) ( 0.00, 0.00, 0.00) strbnd (-446.597, 813.134, -109.318) (-446.597, 813.134, -109.318) ( 0.00, 0.00, 0.00) torsion ( -0.057, -0.038, -0.055) ( -0.057, -0.038, -0.055) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.041, -1371.407, -111.621) ( 0.036, -1371.375, -111.626) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-376461694.336, 548568139.648, -14546618.652) (-376461622.022, 548568261.299, -14546575.465) ( 0.00, 0.00, 0.00) bond (-376464331.055, 548571667.480, -14545666.504) (-376464260.166, 548571785.043, -14545620.888) ( 0.00, 0.00, 0.00) angle (-182.112, 104.855, -9.345) (-182.110, 104.857, -9.345) ( 0.00, 0.00, 0.00) strbnd (2819.892, -3630.906, -950.797) (2819.885, -3630.914, -950.779) ( 0.00, 0.00, 0.00) torsion ( -1.616, -1.120, -0.418) ( -1.616, -1.120, -0.418) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.985, 3.433, 5.965) ( 1.985, 3.433, 5.965) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-366402648.926, 546616394.043, 10883911.133) (-366402574.245, 546616525.594, 10883938.893) ( 0.00, 0.00, 0.00) bond (-366405786.133, 546618859.863, 10883154.297) (-366405693.846, 546618992.544, 10883224.695) ( 0.00, 0.00, 0.00) angle (-246.051, 9.471, 5.861) (-246.049, 9.472, 5.861) ( 0.00, 0.02, 0.01) strbnd (3368.571, -2482.861, 708.485) (3368.570, -2482.871, 708.506) ( 0.00, 0.00, 0.00) torsion ( 0.812, 1.160, 3.886) ( 0.812, 1.160, 3.886) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.732, 5.288, -4.054) ( -3.732, 5.288, -4.054) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 (-488.281, 1025.391, -24.414) (-484.508, 1016.666, -17.253) ( 0.77, 0.85, 29.33) bond ( 12.207, -12.207, -12.207) ( 21.268, -13.820, -2.821) (74.23, 13.22, 76.89) angle ( 3.537, -32.110, 8.600) ( 3.539, -32.107, 8.602) ( 0.06, 0.01, 0.02) strbnd (-505.886, 1056.960, -11.686) (-505.884, 1056.956, -11.686) ( 0.00, 0.00, 0.00) torsion ( -0.553, 1.311, -3.951) ( -0.553, 1.311, -3.950) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.878, 4.326, -7.398) ( -2.878, 4.326, -7.398) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 12.207, 12.207, 24.414) ( 2.608, 2.214, 0.010) (78.63, 81.86, 99.96) bond (-24.414, -0.000, 24.414) (-17.004, -1.602, 19.181) (30.35, 0.00, 21.44) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -1.875, 2.835, 4.028) ( -1.875, 2.836, 4.028) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.977, 8.289, -2.674) ( 0.978, 8.289, -2.674) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-219.727, 1025.391, 463.867) (-229.495, 1019.120, 453.065) ( 4.45, 0.61, 2.33) bond ( 24.414, -0.000, -0.000) ( 15.850, -1.095, -7.959) (35.08, 0.00, 0.00) angle ( -9.499, 11.028, 11.993) ( -9.497, 11.030, 11.995) ( 0.02, 0.02, 0.01) strbnd (-234.170, 1009.134, 452.847) (-234.173, 1009.132, 452.847) ( 0.00, 0.00, 0.00) torsion ( 0.376, -2.787, -3.062) ( 0.376, -2.787, -3.062) ( 0.00, 0.00, 0.01) oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) vdw ( -1.435, 2.213, -0.528) ( -1.435, 2.213, -0.528) ( 0.01, 0.00, 0.00) electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 27 ( 12.207, 12.207, 12.207) ( -1.213, 0.118, -1.778) (109.94, 99.03, 114.56) bond ( 12.207, -0.000, -0.000) ( 5.059, -10.229, -17.298) (58.56, 0.00, 0.00) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.742, 0.027, -0.251) ( -0.742, 0.027, -0.251) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.552, 1.570, 5.577) ( -3.552, 1.570, 5.577) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-427.246, 903.320, 12.207) (-439.770, 899.286, 9.497) ( 2.93, 0.45, 22.20) bond ( 12.207, -0.000, -12.207) ( 7.824, 3.624, -3.204) (35.91, 0.00, 73.75) angle ( 18.894, -44.319, 4.397) ( 18.894, -44.318, 4.398) ( 0.00, 0.00, 0.03) strbnd (-461.719, 945.390, 9.699) (-461.716, 945.387, 9.698) ( 0.00, 0.00, 0.00) torsion ( 1.166, -2.294, 0.253) ( 1.166, -2.294, 0.253) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.615, -2.921, -1.379) ( -3.615, -2.921, -1.379) ( 0.00, 0.00, 0.00) electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 29 ( 24.414, 12.207, -0.000) ( 0.418, 0.503, 0.023) (98.29, 95.88, 0.00) bond (-12.207, -0.000, -0.000) ( -1.093, 2.731, 5.748) (91.04, 0.00, 0.00) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.286, 1.572, -4.729) ( 1.286, 1.572, -4.729) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 12.207, -0.000, -0.000) ( 2.195, 0.696, -0.674) (82.02, 0.00, 0.00) bond ( 24.414, 12.207, -0.000) ( 0.388, -0.566, -1.874) (98.41, 104.63, 0.00) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -0.938, 0.093, -0.222) ( -0.938, 0.093, -0.222) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.528, -0.782, 1.100) ( 4.528, -0.782, 1.100) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-2209.473, 3234.863, -1464.844) (-2200.969, 3227.107, -1470.271) ( 0.38, 0.24, 0.37) bond ( -0.000, 12.207, -0.000) ( -1.114, 1.980, 6.035) ( 0.00, 83.78, 0.00) angle ( 49.403, -60.978, 29.120) ( 49.404, -60.977, 29.120) ( 0.00, 0.00, 0.00) strbnd (-2250.282, 3291.193, -1503.298) (-2250.285, 3291.184, -1503.285) ( 0.00, 0.00, 0.00) torsion ( -1.358, -0.933, 0.055) ( -1.358, -0.933, 0.055) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.383, -4.147, -2.197) ( 2.383, -4.147, -2.197) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-793.457, 1379.395, -842.285) (-812.824, 1380.938, -849.753) ( 2.44, 0.11, 0.89) bond ( -0.000, -0.000, -0.000) ( -0.495, 1.092, 2.244) ( 0.00, 0.00, 0.00) angle ( -5.611, 10.284, -6.244) ( -5.611, 10.285, -6.244) ( 0.01, 0.00, 0.00) strbnd (-808.280, 1370.341, -843.676) (-808.285, 1370.335, -843.669) ( 0.00, 0.00, 0.00) torsion ( 1.022, 0.429, 0.017) ( 1.022, 0.429, 0.017) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-316441687.012, 568224194.336, 30410534.668) (-316441593.757, 568224346.456, 30410604.632) ( 0.00, 0.00, 0.00) bond (-316441748.047, 568224255.371, 30410485.840) (-316441662.673, 568224389.407, 30410536.184) ( 0.00, 0.00, 0.00) angle ( -6.209, -2.782, -12.625) ( -6.209, -2.782, -12.625) ( 0.00, 0.00, 0.00) strbnd ( 75.776, -41.610, 81.889) ( 75.776, -41.610, 81.889) ( 0.00, 0.00, 0.00) torsion ( 0.573, 0.335, -0.298) ( 0.573, 0.335, -0.298) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.223, 1.107, -0.519) ( -1.223, 1.107, -0.519) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 (-317033557.129, 562021154.785, 11911718.750) (-317033480.896, 562021296.209, 11911771.122) ( 0.00, 0.00, 0.00) bond (-317033605.957, 562021203.613, 11911791.992) (-317033515.859, 562021350.376, 11911853.541) ( 0.00, 0.00, 0.00) angle ( -0.855, -0.776, 13.875) ( -0.855, -0.776, 13.875) ( 0.00, 0.00, 0.00) strbnd ( 40.073, -55.056, -94.677) ( 40.073, -55.056, -94.677) ( 0.00, 0.00, 0.00) torsion ( -0.458, -0.258, -0.024) ( -0.458, -0.258, -0.024) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.798, 1.923, -1.593) ( -3.798, 1.923, -1.593) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-732.422, 1416.016, -744.629) (-735.098, 1418.527, -760.066) ( 0.37, 0.18, 2.07) bond ( -0.000, -0.000, -0.000) ( -1.134, 1.111, 3.163) ( 0.00, 0.00, 0.00) angle ( -4.994, 5.749, -3.811) ( -4.994, 5.749, -3.811) ( 0.01, 0.01, 0.01) strbnd (-726.177, 1411.661, -755.824) (-726.182, 1411.656, -755.818) ( 0.00, 0.00, 0.00) torsion ( -1.369, -1.347, -0.018) ( -1.369, -1.347, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.420, 1.357, -3.583) ( -1.420, 1.357, -3.583) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-1403.809, -219.727, 524.902) (-1403.433, -213.363, 521.057) ( 0.03, 2.90, 0.73) bond ( -0.000, -12.207, -12.207) ( 0.456, -2.296, 0.220) ( 0.00, 81.19, 101.80) angle (232.472, 38.052, -85.370) (232.473, 38.053, -85.372) ( 0.00, 0.00, 0.00) strbnd (-1633.557, -249.581, 609.765) (-1633.552, -249.583, 609.783) ( 0.00, 0.00, 0.00) torsion ( -0.169, -0.158, -1.298) ( -0.169, -0.158, -1.298) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.642, 0.621, -2.276) ( -2.642, 0.621, -2.276) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -0.000, -12.207, -12.207) ( -0.312, 1.054, -0.139) ( 0.00, 108.63, 98.86) bond (-12.207, -12.207, -0.000) ( 1.074, -0.388, -2.972) (108.80, 96.82, 0.00) angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) torsion ( -1.268, -1.325, -0.285) ( -1.268, -1.325, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.960, -1.055, 2.123) ( 0.960, -1.055, 2.123) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 24.414, -0.000, 12.207) ( 0.381, 0.521, 1.189) (98.44, 0.00, 90.26) bond (-12.207, -0.000, -0.000) ( -0.805, 4.074, 0.318) (93.41, 0.00, 0.00) angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) torsion ( -1.843, -0.555, 2.448) ( -1.843, -0.555, 2.448) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.255, -2.788, 0.663) ( -3.255, -2.788, 0.663) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -0.000, 12.207, -0.000) ( 0.199, 1.930, -0.199) ( 0.00, 84.19, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.322, 6.026, -1.065) ( 0.00, 0.00, 0.00) angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) vdw ( 2.637, -1.099, 0.222) ( 2.637, -1.099, 0.222) ( 0.00, 0.00, 0.00) electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 40 ( 12.207, 12.207, -0.000) ( 1.293, 0.488, -0.424) (89.41, 96.00, 0.00) bond (-12.207, -12.207, -12.207) ( -1.263, 0.699, -1.917) (89.65, 105.73, 84.30) angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.807, -1.369, 0.557) ( 0.807, -1.369, 0.557) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 12.207, -0.000, 12.207) ( 0.420, 0.368, -0.564) (96.56, 0.00, 104.62) bond ( -0.000, -0.000, -0.000) ( -1.051, 0.653, 1.696) ( 0.00, 0.00, 0.00) angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.281, -3.314, -0.415) ( 0.281, -3.314, -0.415) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 (-784435461.426, 1090072521.973, -1165584729.004) (-784435326.536, 1090072689.461, -1165584536.366) ( 0.00, 0.00, 0.00) bond (-784435485.840, 1090072570.801, -1165584741.211) (-784435356.597, 1090072740.209, -1165584555.511) ( 0.00, 0.00, 0.00) angle ( -0.416, 5.110, 5.060) ( -0.417, 5.110, 5.060) ( 0.00, 0.00, 0.00) strbnd ( 27.683, -53.295, 13.721) ( 27.683, -53.295, 13.721) ( 0.00, 0.00, 0.00) torsion ( 1.360, 0.201, -0.728) ( 1.360, 0.201, -0.728) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.435, -2.763, 1.092) ( 1.435, -2.763, 1.092) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 (-796983959.961, 1108254638.672, -1135136572.266) (-796983822.665, 1108254808.521, -1135136395.484) ( 0.00, 0.00, 0.00) bond (-796983935.547, 1108254626.465, -1135136682.129) (-796983810.054, 1108254794.203, -1135136505.145) ( 0.00, 0.00, 0.00) angle ( 4.744, -2.651, -5.919) ( 4.744, -2.651, -5.919) ( 0.00, 0.00, 0.00) strbnd (-18.911, 17.023, 113.843) (-18.911, 17.023, 113.843) ( 0.00, 0.00, 0.00) torsion ( 0.757, 1.264, 0.702) ( 0.757, 1.264, 0.702) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.800, -1.317, 1.035) ( 0.800, -1.317, 1.035) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 (-1584042871.094, 4417649243.164, -38433654.785) (-1584042634.164, 4417649802.831, -38433453.520) ( 0.00, 0.00, 0.00) bond (-1584042871.094, 4417649304.199, -38433557.129) (-1584042634.743, 4417649871.341, -38433361.506) ( 0.00, 0.00, 0.00) angle ( 1.434, 0.574, 6.947) ( 1.434, 0.574, 6.947) ( 0.00, 0.00, 0.00) strbnd ( -1.642, -67.121, -100.186) ( -1.642, -67.121, -100.186) ( 0.01, 0.00, 0.00) torsion ( -0.167, -0.059, 0.084) ( -0.167, -0.059, 0.084) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.955, -1.904, 1.140) ( 0.955, -1.904, 1.140) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 (-1631579125.977, 4523951855.469, 22767858.887) (-1631578880.395, 4523952440.118, 22768060.488) ( 0.00, 0.00, 0.00) bond (-1631579101.562, 4523951940.918, 22767871.094) (-1631578855.040, 4523952516.155, 22768070.376) ( 0.00, 0.00, 0.00) angle ( 3.771, 1.361, -0.178) ( 3.771, 1.361, -0.178) ( 0.00, 0.00, 0.00) strbnd (-31.161, -77.096, -10.196) (-31.160, -77.096, -10.196) ( 0.00, 0.00, 0.00) torsion ( 0.055, 0.021, -0.178) ( 0.055, 0.021, -0.178) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.979, -0.323, 0.664) ( 1.979, -0.323, 0.664) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 (-2087.402, 4357.910, -1770.020) (-2095.150, 4346.415, -1767.238) ( 0.37, 0.26, 0.16) bond ( -0.000, -0.000, -0.000) ( -0.743, 1.943, 5.651) ( 0.00, 0.00, 0.00) angle ( -2.416, -7.609, 2.298) ( -2.416, -7.608, 2.298) ( 0.01, 0.01, 0.00) strbnd (-2097.462, 4355.111, -1773.952) (-2097.471, 4355.097, -1773.937) ( 0.00, 0.00, 0.00) torsion ( 2.817, 0.832, 0.084) ( 2.817, 0.832, 0.084) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.663, -3.848, -1.334) ( 2.663, -3.847, -1.334) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( -0.000, -0.000, -0.000) ( 0.033, -1.753, 0.897) ( 0.00, 0.00, 0.00) bond ( 12.207, -0.000, -0.000) ( 0.406, -0.386, -0.423) (96.67, 0.00, 0.00) angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) torsion ( 0.365, -0.307, 0.630) ( 0.365, -0.307, 0.630) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.167, 1.675, -1.555) ( 2.167, 1.675, -1.555) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 12.207, 12.207, -0.000) ( -1.124, -0.597, -2.171) (109.21, 104.89, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.976, 1.038, 0.787) ( 0.00, 0.00, 0.00) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.380, -1.951, 0.431) ( 0.380, -1.951, 0.431) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 12.207, -0.000, -0.000) ( 0.277, -2.067, -1.690) (97.73, 0.00, 0.00) bond ( -0.000, -0.000, 12.207) ( -0.234, 0.800, -3.498) ( 0.00, 0.00, 128.66) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.974, -0.120, 0.751) ( 0.974, -0.120, 0.751) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-12.207, -0.000, -12.207) ( -1.940, -0.681, -1.319) (84.10, 0.00, 89.19) bond ( -0.000, -0.000, -0.000) ( 1.132, -1.683, -2.125) ( 0.00, 0.00, 0.00) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.615, -0.049, 0.753) ( -1.615, -0.049, 0.753) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 12.207, 12.207, 12.207) ( 0.129, -0.992, -1.242) (98.94, 108.13, 110.18) bond ( -0.000, -0.000, -0.000) ( -0.459, 0.603, -1.364) ( 0.00, 0.00, 0.00) angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.884, 2.480, 1.764) ( 4.884, 2.480, 1.764) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.000, -0.000, -0.000) ( 0.138, 2.373, 0.650) ( 0.00, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.579, 0.431, -1.606) ( 0.00, 0.00, 0.00) angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) torsion ( 0.256, -0.727, -0.288) ( 0.256, -0.727, -0.288) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.971, -0.275, 0.366) ( 0.971, -0.275, 0.366) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 12.207, -0.000, 12.207) ( 0.545, -0.868, 2.802) (95.53, 0.00, 77.04) bond ( -0.000, -0.000, 12.207) ( -1.593, 2.827, 2.597) ( 0.00, 0.00, 78.73) angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) torsion ( 1.289, -0.051, 0.846) ( 1.289, -0.051, 0.846) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.869, -0.747, 0.099) ( 1.869, -0.747, 0.099) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-1196.289, 1416.016, -146.484) (-1200.214, 1407.239, -138.859) ( 0.33, 0.62, 5.21) bond ( 12.207, -0.000, -0.000) ( -0.353, 0.090, 4.021) (102.90, 0.00, 0.00) angle ( 22.643, -20.197, 2.442) ( 22.643, -20.196, 2.442) ( 0.00, 0.00, 0.00) strbnd (-1222.613, 1425.592, -143.506) (-1222.614, 1425.592, -143.504) ( 0.00, 0.00, 0.00) torsion ( -0.042, 1.345, -0.034) ( -0.042, 1.345, -0.034) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.153, 0.408, -1.784) ( 0.153, 0.408, -1.784) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 12.207, -0.000, 12.207) ( -0.923, -1.028, 0.512) (107.56, 0.00, 95.81) bond ( -0.000, -0.000, -0.000) ( -0.655, -0.057, -0.193) ( 0.00, 0.00, 0.00) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( -0.200, -0.344, 0.782) ( -0.200, -0.344, 0.782) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.103, 4.494, -0.376) ( -0.103, 4.494, -0.376) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.000, -0.000, 12.207) ( 0.731, -2.694, -0.042) ( 0.00, 0.00, 100.34) bond ( -0.000, -0.000, -0.000) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.00) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( 0.564, 0.398, -0.104) ( 0.564, 0.398, -0.104) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.512, 0.723, 0.090) ( -0.512, 0.723, 0.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 12.207, -0.000, 24.414) ( 1.278, -1.725, 2.684) (89.53, 0.00, 89.01) bond ( -0.000, -0.000, 12.207) ( -1.423, -3.013, 1.849) ( 0.00, 0.00, 84.85) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 1.085, 0.336, 1.382) ( 1.085, 0.336, 1.382) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.502, 0.902, 0.330) ( -0.502, 0.902, 0.330) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 (-597175585.938, 668365747.070, 2721325.684) (-597175456.864, 668365882.094, 2721384.187) ( 0.00, 0.00, 0.00) bond (-597175646.973, 668365795.898, 2721301.270) (-597175511.999, 668365943.681, 2721376.182) ( 0.00, 0.00, 0.00) angle ( 0.247, 0.227, -1.561) ( 0.247, 0.227, -1.561) ( 0.00, 0.00, 0.00) strbnd ( 52.365, -62.611, 11.041) ( 52.365, -62.611, 11.041) ( 0.00, 0.00, 0.00) torsion ( 0.419, 0.381, -1.640) ( 0.419, 0.381, -1.640) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.105, 0.416, 0.164) ( 2.105, 0.416, 0.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 (-569797387.695, 617461389.160, 5686877.441) (-569797280.735, 617461507.380, 5686940.473) ( 0.00, 0.00, 0.00) bond (-569797399.902, 617461486.816, 5686853.027) (-569797281.803, 617461619.606, 5686912.789) ( 0.00, 0.00, 0.00) angle ( 9.061, 8.404, -4.621) ( 9.061, 8.404, -4.621) ( 0.00, 0.00, 0.00) strbnd (-10.602, -120.682, 32.695) (-10.602, -120.682, 32.695) ( 0.00, 0.00, 0.00) torsion ( 0.026, 0.029, -0.626) ( 0.026, 0.029, -0.626) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.584, 0.023, 0.237) ( 2.584, 0.023, 0.237) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-566733020.020, 630665893.555, -14040844.727) (-566732887.187, 630666024.808, -14040773.752) ( 0.00, 0.00, 0.00) bond (-566733056.641, 630665954.590, -14040759.277) (-566732936.375, 630666094.278, -14040695.429) ( 0.00, 0.00, 0.00) angle ( 1.264, 1.423, 12.915) ( 1.264, 1.423, 12.915) ( 0.00, 0.00, 0.00) strbnd ( 44.893, -70.936, -92.311) ( 44.894, -70.936, -92.311) ( 0.00, 0.00, 0.00) torsion ( 0.253, 0.221, -0.259) ( 0.253, 0.221, -0.259) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.779, -0.179, 1.331) ( 2.779, -0.179, 1.331) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.000, -0.000, -0.000) ( -1.242, -0.326, 0.183) ( 0.00, 0.00, 0.00) bond ( 12.207, -0.000, -0.000) ( -0.426, -0.103, -0.175) (103.49, 0.00, 0.00) angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.551, 3.326, -3.008) ( 0.551, 3.326, -3.008) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.000, -0.000, 12.207) ( -1.750, 0.345, 0.248) ( 0.00, 0.00, 97.97) bond ( -0.000, -0.000, -0.000) ( 0.021, 0.246, -0.008) ( 0.00, 0.00, 0.00) angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) strbnd ( 0.261, 0.642, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.765, -0.338, -4.142) ( -5.764, -0.338, -4.142) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.000, -0.000, 12.207) ( -1.144, 0.885, -0.604) ( 0.00, 0.00, 104.95) bond ( 12.207, -0.000, 12.207) ( -1.785, 1.024, 1.584) (114.62, 0.00, 87.02) angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.233, 0.903, -3.100) ( -0.233, 0.903, -3.100) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 (-341.797, 1684.570, -244.141) (-334.277, 1701.513, -218.513) ( 2.20, 1.01, 10.50) bond ( -0.000, -0.000, -0.000) ( 0.670, 0.108, -0.162) ( 0.00, 0.00, 0.00) angle ( 17.591, -95.433, 9.355) ( 17.591, -95.432, 9.355) ( 0.00, 0.00, 0.00) strbnd (-354.660, 1793.561, -234.803) (-354.657, 1793.559, -234.800) ( 0.00, 0.00, 0.00) torsion ( 0.057, 0.046, 0.268) ( 0.057, 0.046, 0.268) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.061, 3.232, 6.824) ( 2.061, 3.232, 6.825) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 (-537.109, 1391.602, 1123.047) (-538.538, 1390.057, 1125.248) ( 0.27, 0.11, 0.20) bond ( -0.000, -0.000, -0.000) ( -0.304, 0.227, -0.424) ( 0.00, 0.00, 0.00) angle ( -4.385, 16.418, 11.916) ( -4.385, 16.418, 11.916) ( 0.00, 0.00, 0.00) strbnd (-532.984, 1370.897, 1111.522) (-532.991, 1370.890, 1111.529) ( 0.00, 0.00, 0.00) torsion ( 0.258, 0.175, -0.092) ( 0.258, 0.175, -0.092) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.117, 2.347, 2.319) ( -1.117, 2.347, 2.319) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 (-1672.363, 231.934, -122.070) (-1654.883, 245.754, -100.818) ( 1.05, 5.96, 17.41) bond (-12.207, -0.000, -12.207) ( 0.016, 0.116, 0.003) (100.13, 0.00, 100.03) angle (170.794, -24.003, 8.478) (170.795, -24.004, 8.478) ( 0.00, 0.00, 0.01) strbnd (-1821.930, 269.943, -113.788) (-1821.932, 269.945, -113.779) ( 0.00, 0.00, 0.01) torsion ( -0.037, -0.010, 0.568) ( -0.037, -0.010, 0.568) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.726, -0.294, 3.913) ( -3.726, -0.294, 3.913) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 52.616, 1309186499089.424, 1336698478899.977) (662494157.629, -915089252.446, 1015937473.968) (1259101924.52, 100.07, 99.92) bond (662494042.969, -915089367.676, 1015937377.930) (662494175.886, -915089201.554, 1015937557.219) ( 0.00, 0.00, 0.00) angle ( 0.923, -0.693, -1.226) ( 0.923, -0.693, -1.226) ( 0.00, 0.00, 0.00) strbnd (-25.256, 23.633, -1.501) (-25.256, 23.633, -1.501) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.019, 0.016) ( 0.001, 0.019, 0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.076, -73.853, -80.541) ( 6.075, -73.852, -80.540) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 (-1489.258, 2246.094, -1232.910) (-1489.313, 2243.772, -1218.980) ( 0.00, 0.10, 1.13) bond (-12.207, -12.207, -0.000) ( -0.946, 0.945, 2.919) (92.25, 107.74, 0.00) angle ( -0.717, 0.143, -10532.647) ( -3.305, -2.726, 4.949) (185.47, 40.96, 100.05) strbnd ( -3.704, 54.168, -54.377) ( -3.704, 54.168, -54.377) ( 0.00, 0.00, 0.00) torsion ( -0.129, -0.080, -0.297) ( -0.129, -0.080, -0.297) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (1521054.430, 1521109.410, 1521059.619) ( 2.278, 57.260, 7.468) (100.00, 100.00, 100.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( -1.120, -2.000, -664225742684.955) (723597637.796, -1248265912.249, 1079384280.393) (64606932046.10, 62413295512.43, 100.16) bond (723597509.766, -1248266125.488, 1079384118.652) (723597649.015, -1248265912.173, 1079384306.545) ( 0.00, 0.00, 0.00) angle ( 0.242, 1.008, 1.003) ( 0.242, 1.008, 1.003) ( 0.00, 0.00, 0.00) strbnd (-11.449, -1.067, -27.145) (-11.449, -1.067, -27.145) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.016, -0.011) ( -0.012, -0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, -0.000, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 (170.898, 1086.426, 122.070) (150.475, 1073.844, 106.945) (11.95, 1.16, 12.39) bond ( -0.000, -0.000, -0.000) ( 1.819, -0.560, 2.484) ( 0.00, 0.00, 0.00) angle (-26.512, -155.563, -15.652) (-26.512, -155.562, -15.652) ( 0.00, 0.00, 0.00) strbnd (173.886, 1229.806, 121.413) (173.891, 1229.808, 121.415) ( 0.00, 0.00, 0.00) torsion ( -0.033, -2.466, -0.532) ( -0.033, -2.466, -0.532) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.311, 2.624, -0.770) ( 1.311, 2.624, -0.770) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( -0.000, -0.000, -12.207) ( 0.122, -0.246, -1.166) ( 0.00, 0.00, 90.45) bond ( -0.000, -0.000, -0.000) ( 1.850, 0.749, -0.682) ( 0.00, 0.00, 0.00) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.078, 3.463, 4.889) ( -0.078, 3.463, 4.889) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( -0.000, 12.207, 12.207) ( 0.693, 1.314, -0.038) ( 0.00, 89.24, 100.31) bond (-12.207, -12.207, -0.000) ( -0.820, 0.235, -0.914) (93.29, 101.93, 0.00) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.342, 2.331, 4.396) ( -3.342, 2.331, 4.396) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 ( -0.000, -0.000, -0.000) ( 1.758, 1.815, -2.100) ( 0.00, 0.00, 0.00) bond (-12.207, -12.207, -12.207) ( -0.024, 0.221, -0.017) (99.81, 101.81, 99.86) angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.058, 1.006, 2.727) ( -1.058, 1.006, 2.727) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 12.207, 12.207, 12.207) ( 0.405, 2.492, -1.538) (96.68, 79.58, 112.60) bond ( 12.207, -0.000, -0.000) ( -0.027, -0.018, -0.040) (100.22, 0.00, 0.00) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.816, 1.592, -0.190) ( -0.816, 1.592, -0.190) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.695, -0.351, 0.658) ( -1.695, -0.351, 0.658) ( 0.00, 0.00, 0.00) electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) not ok 22 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 3 ( -1.120, -2.000, -100.591) (-1212657.619, -2896129.131, 527.189) (108272901.71, 144806356.55, 624.09) bond (-1205782.084, -2909057.340, -624.176) (-1205779.090, -2909050.388, -622.081) ( 0.00, 0.00, 0.34) angle (-34.155, -47.130, 34.343) (-34.155, -47.130, 34.343) ( 0.00, 0.00, 0.00) strbnd (375.024, 805.414, 4.042) (375.023, 805.414, 4.042) ( 0.00, 0.00, 0.01) torsion ( 14.134, -3.637, -8.515) ( 14.134, -3.637, -8.515) ( 0.00, 0.00, 0.00) oop ( 0.934, -0.241, -0.585) ( 0.140, -0.039, -0.207) (74.16, 4.88, 22.12) vdw (-7214.843, 12201.442, 1109.418) (-7214.729, 12201.742, 1109.370) ( 0.00, 0.00, 0.00) electro (-18.943, -35.092, 10.237) (-18.942, -35.093, 10.237) ( 0.00, 0.00, 0.00) 4 ( 57.617, 84.460, 12.642) ( 57.659, 84.396, 12.469) ( 0.07, 0.07, 1.37) bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) angle ( -9.743, -31.032, 2.553) ( -9.742, -31.030, 2.553) ( 0.02, 0.01, 0.01) strbnd ( 70.748, 111.350, 11.224) ( 70.748, 111.348, 11.224) ( 0.00, 0.00, 0.00) torsion ( 0.525, 0.302, -0.697) ( 0.525, 0.302, -0.697) ( 0.00, 0.00, 0.03) oop ( -0.876, 0.270, 2.357) ( -0.840, 0.197, 2.181) ( 3.15, 1.96, 7.45) vdw (-90126558.258, -90125910.979, -90124159.874) (110.108, 757.432, 2508.544) (100.00, 100.00, 100.00) electro ( -3.063, -16.608, -14.328) ( -3.063, -16.609, -14.328) ( 0.00, 0.00, 0.00) 5 (13048.770, 339666.279, -34745.025) (13048.816, 339668.090, -34741.651) ( 0.00, 0.00, 0.01) bond (13055.366, 340031.719, -34782.566) (13055.722, 340033.210, -34782.200) ( 0.00, 0.00, 0.00) angle ( 7.761, 7.083, 72.159) ( 7.761, 7.083, 72.158) ( 0.00, 0.00, 0.00) strbnd (-21.529, -366.360, -38.312) (-21.529, -366.360, -38.312) ( 0.00, 0.00, 0.00) torsion ( -0.664, 0.094, 0.670) ( -0.664, 0.094, 0.670) ( 0.00, 0.00, 0.00) oop ( 0.549, -0.475, -4.437) ( 0.239, -0.155, -1.429) (17.02, 15.18, 67.79) vdw ( -7.643, -3.622, 1.129) ( -7.643, -3.622, 1.129) ( 0.00, 0.00, 0.00) electro ( 14.930, -2.160, 6.332) ( 14.930, -2.160, 6.332) ( 0.00, 0.00, 0.00) 6 (-3769.925, 9470.479, 295.139) (-3769.984, 9470.613, 293.128) ( 0.00, 0.00, 0.68) bond (-3684.405, 9595.141, 215.334) (-3684.375, 9595.234, 215.352) ( 0.00, 0.00, 0.01) angle ( 53.834, 121.087, 42.486) ( 53.837, 121.087, 42.485) ( 0.00, 0.00, 0.00) strbnd (-123.912, -226.668, 15.081) (-123.913, -226.667, 15.081) ( 0.00, 0.00, 0.00) torsion (-15.906, -6.148, 11.986) (-15.906, -6.148, 11.987) ( 0.00, 0.00, 0.01) oop ( -0.130, 0.312, 5.253) ( -0.222, 0.351, 3.224) ( 1.20, 1.21, 38.62) vdw ( 0.967, -12.118, 4.917) ( 0.968, -12.118, 4.917) ( 0.03, 0.00, 0.00) electro ( -0.373, -1.127, 0.082) ( -0.374, -1.127, 0.082) ( 0.00, 0.00, 0.00) 7 (176.111, 9.931, -112.794) (175.546, 9.573, -113.933) ( 0.32, 3.60, 1.01) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.17, 0.30, 0.05) angle (181.975, -54.994, -138.451) (181.976, -54.992, -138.451) ( 0.00, 0.00, 0.00) strbnd (-22.805, 51.987, 4.076) (-22.806, 51.987, 4.075) ( 0.00, 0.00, 0.00) torsion ( 14.941, 5.936, 19.378) ( 14.941, 5.936, 19.379) ( 0.00, 0.00, 0.00) oop ( 0.004, 1.335, 4.135) ( -0.568, 0.971, 2.995) ( 0.22, 27.28, 27.56) vdw ( -0.899, 8.784, -2.733) ( -0.898, 8.784, -2.733) ( 0.02, 0.00, 0.00) electro ( -0.453, -2.484, 0.237) ( -0.453, -2.484, 0.237) ( 0.00, 0.00, 0.00) 8 ( 23.208, 61.869, 0.453) ( 23.116, 61.884, 0.786) ( 0.40, 0.02, 15.08) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.22, 0.04, 0.01) angle ( 11.289, 26.093, 6.619) ( 11.291, 26.095, 6.619) ( 0.01, 0.01, 0.00) strbnd ( -0.635, 31.866, 7.036) ( -0.635, 31.866, 7.036) ( 0.02, 0.00, 0.00) torsion ( 4.837, 2.542, -10.945) ( 4.837, 2.542, -10.944) ( 0.00, 0.01, 0.01) oop ( -0.051, -1.390, -2.302) ( -0.150, -1.382, -1.971) ( 0.50, 0.57, 14.38) vdw ( 6.583, -10.641, 4.176) ( 6.583, -10.641, 4.176) ( 0.00, 0.00, 0.00) electro ( 3.520, 0.976, 0.339) ( 3.520, 0.976, 0.339) ( 0.00, 0.00, 0.00) 9 (-99.525, -1544.613, -1372.158) (-99.641, -1544.366, -1371.493) ( 0.12, 0.02, 0.05) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.05) angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) torsion ( -4.844, 6.986, 19.243) ( -4.845, 6.986, 19.244) ( 0.00, 0.00, 0.00) oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) vdw (-100.289, -1577.676, -1409.538) (-100.297, -1577.650, -1409.518) ( 0.01, 0.00, 0.00) electro ( 5.532, 33.274, 14.950) ( 5.532, 33.274, 14.950) ( 0.00, 0.00, 0.00) 10 ( 14.973, -4.680, -9.187) ( 14.978, -4.666, -9.169) ( 0.03, 0.30, 0.19) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( 0.281, -0.845, -2.363) ( 0.281, -0.845, -2.362) ( 0.00, 0.02, 0.05) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 17.492, -1.578, -9.684) ( 17.493, -1.577, -9.684) ( 0.00, 0.02, 0.00) electro ( -0.434, 5.236, 0.253) ( -0.434, 5.236, 0.253) ( 0.00, 0.00, 0.00) 11 ( -1.314, -0.010, -6.475) ( -1.174, -0.080, -5.557) (10.62, 0.07, 14.18) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) vdw ( 4.752, 2.297, -2.774) ( 4.752, 2.298, -2.774) ( 0.00, 0.00, 0.00) electro ( 0.631, -1.130, 0.126) ( 0.631, -1.130, 0.126) ( 0.00, 0.00, 0.00) 12 ( 6.321, -3.147, -2.175) ( 6.325, -3.152, -2.197) ( 0.06, 0.17, 1.01) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.22, 0.04) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 4.644, -0.282, -3.193) ( 4.645, -0.282, -3.193) ( 0.01, 0.00, 0.00) electro ( 4.207, -5.018, -0.986) ( 4.207, -5.018, -0.986) ( 0.00, 0.00, 0.00) 13 ( -2.260, -0.147, 5.062) ( -2.233, -0.187, 4.921) ( 1.17, 0.59, 2.78) bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) torsion ( -0.496, 1.080, 3.147) ( -0.496, 1.080, 3.148) ( 0.00, 0.01, 0.03) oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) vdw ( 2.222, -10.541, 5.109) ( 2.222, -10.541, 5.109) ( 0.01, 0.00, 0.00) electro ( -3.686, -5.224, 0.777) ( -3.686, -5.224, 0.777) ( 0.00, 0.00, 0.00) 14 ( -4.046, -1.358, -7.414) ( -4.045, -1.356, -7.416) ( 0.03, 0.20, 0.02) bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.17, 0.02) angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) torsion ( 0.806, -2.085, -6.267) ( 0.806, -2.085, -6.266) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) vdw ( 1.895, -0.274, 0.219) ( 1.895, -0.274, 0.219) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.050, -0.628) ( -4.161, -0.275, -0.628) ( 0.00, 1.12, 0.00) 15 ( 1.050, 1.065, 0.095) ( 1.050, 1.074, 0.117) ( 0.07, 0.86, 0.21) bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) vdw ( -4.622, -7.157, 2.715) ( -4.622, -7.157, 2.715) ( 0.00, 0.00, 0.00) electro ( 1.482, 0.650, 0.006) ( 1.482, 0.650, 0.006) ( 0.00, 0.00, 0.00) 16 ( -2.960, 0.331, 17.196) ( -3.077, 0.839, 15.400) ( 3.94, 16.80, 10.44) bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) vdw ( -3.614, -3.558, 0.275) ( -3.613, -3.558, 0.275) ( 0.00, 0.00, 0.00) electro (-20.328, 6.681, -6.252) (-20.328, 6.681, -6.252) ( 0.00, 0.00, 0.00) 17 (-65.181, 228.055, -984.468) (-65.143, 227.977, -984.654) ( 0.06, 0.03, 0.02) bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) vdw (-69.061, 236.411, -983.445) (-69.064, 236.410, -983.424) ( 0.00, 0.00, 0.00) electro ( -0.644, -2.132, -5.260) ( -0.644, -2.132, -5.260) ( 0.00, 0.00, 0.00) 18 ( 1.832, -17.721, -23.459) ( 1.835, -17.720, -23.460) ( 0.17, 0.00, 0.01) bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.07, 0.05) angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) torsion ( 6.024, -7.618, -22.559) ( 6.023, -7.618, -22.559) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) vdw ( -2.788, -2.725, -2.204) ( -2.788, -2.724, -2.204) ( 0.00, 0.00, 0.00) electro ( -5.017, -7.548, 0.387) ( -5.017, -7.548, 0.387) ( 0.00, 0.00, 0.00) 19 ( 2.693, 1.149, -3.973) ( 2.740, 0.867, -3.588) ( 1.74, 24.53, 9.69) bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) vdw ( -0.927, 6.513, 5.242) ( -0.927, 6.513, 5.242) ( 0.01, 0.00, 0.00) electro ( -1.061, -2.808, 3.367) ( -1.061, -2.808, 3.367) ( 0.00, 0.00, 0.00) 20 ( 1.489, -0.173, -6.134) ( 1.428, -0.265, -5.501) ( 4.10, 1.59, 10.33) bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) vdw ( 9.605, -0.383, -5.167) ( 9.605, -0.382, -5.167) ( 0.00, 0.01, 0.00) electro ( -1.134, -9.021, 0.354) ( -1.134, -9.021, 0.354) ( 0.00, 0.00, 0.00) 21 ( 0.009, 0.051, -0.107) ( 0.011, 0.053, -0.106) ( 0.00, 0.01, 0.01) bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.139, 5.845, 3.455) ( 2.139, 5.845, 3.455) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.103, 0.003, -0.023) ( -0.103, 0.004, -0.020) ( 0.01, 0.00, 0.01) bond ( -0.286, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.01, 0.04, 0.09) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.226, 1.898, 3.793) ( -1.226, 1.898, 3.793) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 1.524, -0.938, 0.173) ( 1.529, -0.932, 0.179) ( 0.31, 0.55, 0.11) bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.964, 7.511, 2.572) ( -0.964, 7.511, 2.572) ( 0.00, 0.00, 0.00) electro ( 2.289, 2.174, 0.980) ( 2.289, 2.174, 0.980) ( 0.00, 0.00, 0.00) 24 ( 0.041, 0.038, -0.067) ( 0.042, 0.040, -0.065) ( 0.00, 0.01, 0.01) bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.11, 0.10) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.857, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.586, -0.942, -0.093) ( 0.592, -0.936, -0.087) ( 0.34, 0.51, 0.05) bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.40, 0.04) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.221, -3.990, -2.667) ( 6.221, -3.990, -2.667) ( 0.00, 0.00, 0.00) electro ( 3.528, -2.223, -1.116) ( 3.528, -2.223, -1.116) ( 0.00, 0.00, 0.00) 26 ( -0.052, -0.090, -0.008) ( -0.051, -0.089, -0.005) ( 0.00, 0.01, 0.00) bond ( -0.509, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.05, 0.10) angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.645, -1.518, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -2.720, 2.438, -0.238) ( -2.714, 2.444, -0.235) ( 0.22, 0.23, 0.07) bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.574, 4.314, -0.037) ( 6.574, 4.314, -0.037) ( 0.00, 0.00, 0.00) electro ( 13.429, 12.364, 2.772) ( 13.429, 12.364, 2.772) ( 0.00, 0.00, 0.00) 28 ( -0.003, 0.014, -0.042) ( -0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) bond ( 0.464, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.718, 3.690, -0.673) ( -0.717, 3.690, -0.673) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.006, 0.030, 0.007) ( 0.006, 0.032, 0.009) ( 0.00, 0.01, 0.00) bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.17, 0.14) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.439, 0.855, 0.093) ( 0.439, 0.855, 0.093) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.18, 0.08, 0.00) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.005, -0.020, 0.028) ( 0.005, -0.019, 0.031) ( 0.00, 0.00, 0.01) bond ( 0.312, -0.902, 2.848) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.370, -1.061, -2.942) ( 2.370, -1.061, -2.942) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.965, -0.668, 0.033) ( 0.968, -0.666, 0.034) ( 0.27, 0.16, 0.00) bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.01, 0.00, 0.00) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.901, 0.369, 0.423) ( 0.901, 0.369, 0.423) ( 0.00, 0.00, 0.00) electro ( 0.174, -1.202, -0.580) ( 0.174, -1.202, -0.580) ( 0.00, 0.00, 0.00) 33 (880628.700, 2302975.484, -7190.180) (880630.768, 2302980.587, -7188.688) ( 0.00, 0.00, 0.02) bond (880782.719, 2303333.483, -7182.438) (880784.781, 2303338.589, -7180.897) ( 0.00, 0.00, 0.02) angle ( 11.543, -4.416, -0.494) ( 11.543, -4.416, -0.495) ( 0.00, 0.00, 0.03) strbnd (-143.422, -364.034, 3.657) (-143.422, -364.034, 3.658) ( 0.00, 0.00, 0.02) torsion ( 0.559, -0.227, -4.148) ( 0.559, -0.227, -4.148) ( 0.00, 0.00, 0.00) oop ( -0.007, 0.003, 0.055) ( -0.001, 0.000, 0.006) ( 0.00, 0.00, 0.27) vdw ( -1.414, -0.302, -0.613) ( -1.414, -0.302, -0.613) ( 0.00, 0.00, 0.00) electro (-21.279, 10.976, -6.199) (-21.279, 10.976, -6.199) ( 0.00, 0.00, 0.00) 34 (275959.972, 404524.144, 12217.605) (275960.695, 404525.264, 12217.983) ( 0.00, 0.00, 0.00) bond (275892.709, 404918.241, 12196.278) (275893.431, 404919.362, 12196.652) ( 0.00, 0.00, 0.00) angle (-108.228, 61.484, -16.607) (-108.228, 61.484, -16.608) ( 0.00, 0.00, 0.01) strbnd (189.486, -455.978, 37.166) (189.486, -455.978, 37.163) ( 0.00, 0.00, 0.01) torsion ( -0.127, 0.027, 1.983) ( -0.127, 0.027, 1.985) ( 0.00, 0.00, 0.11) oop ( 0.003, -0.001, -0.024) ( 0.002, -0.001, -0.017) ( 0.00, 0.00, 0.02) vdw (-11.510, -6.950, 1.349) (-11.510, -6.949, 1.349) ( 0.00, 0.00, 0.00) electro ( -2.359, 7.320, -2.540) ( -2.359, 7.320, -2.540) ( 0.00, 0.00, 0.00) 35 (-104.566, 149.101, -14.652) (-104.561, 149.102, -14.654) ( 0.00, 0.00, 0.01) bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) angle (-21.838, 27.716, -2.637) (-21.838, 27.716, -2.637) ( 0.00, 0.00, 0.02) strbnd (-95.206, 133.995, -11.862) (-95.205, 133.994, -11.865) ( 0.00, 0.00, 0.02) torsion ( 0.237, -0.078, -2.782) ( 0.237, -0.078, -2.781) ( 0.00, 0.00, 0.05) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.215, 0.156, -0.036) ( -0.215, 0.156, -0.036) ( 0.00, 0.00, 0.00) electro ( 12.222, -12.875, 2.651) ( 12.222, -12.875, 2.651) ( 0.00, 0.00, 0.00) 36 (-291.540, -191.340, -122.698) (-291.530, -191.332, -122.694) ( 0.00, 0.00, 0.00) bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-305.283, -194.513, -129.063) (-305.280, -194.509, -129.063) ( 0.00, 0.00, 0.00) electro ( 14.616, 7.117, 6.449) ( 14.616, 7.117, 6.449) ( 0.00, 0.00, 0.00) 37 (2671.178, -10333.691, 902.111) (2671.150, -10333.365, 902.067) ( 0.00, 0.00, 0.00) bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.28, 0.11, 0.31) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (2678.799, -10362.005, 903.092) (2678.766, -10361.682, 903.041) ( 0.00, 0.00, 0.01) electro (-10.271, 31.168, -0.737) (-10.271, 31.168, -0.737) ( 0.00, 0.00, 0.02) 38 (-27.557, -8.888, -20.875) (-27.556, -8.887, -20.873) ( 0.01, 0.02, 0.01) bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.18) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-23.166, -7.228, -16.960) (-23.166, -7.228, -16.960) ( 0.00, 0.00, 0.00) electro ( -5.727, -1.323, -4.040) ( -5.727, -1.323, -4.040) ( 0.00, 0.00, 0.00) 39 (-21.480, 0.368, -0.630) (-21.478, 0.369, -0.628) ( 0.01, 0.03, 0.12) bond ( 0.863, 0.325, -0.867) ( 0.864, 0.325, -0.865) ( 0.14, 0.01, 0.15) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-17.263, 4.682, -0.335) (-17.263, 4.682, -0.335) ( 0.00, 0.00, 0.00) electro ( -5.864, -2.422, 0.296) ( -5.864, -2.422, 0.296) ( 0.00, 0.00, 0.00) 40 (4868.193, -1110.171, -2095.637) (4868.338, -1110.189, -2095.633) ( 0.00, 0.00, 0.00) bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.17, 0.03) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (4845.811, -1105.582, -2084.872) (4845.954, -1105.602, -2084.869) ( 0.00, 0.00, 0.00) electro ( 23.301, -3.882, -10.147) ( 23.301, -3.882, -10.147) ( 0.00, 0.00, 0.00) 41 ( 70.697, 68.751, 119.677) ( 70.697, 68.755, 119.682) ( 0.00, 0.01, 0.00) bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 67.827, 71.382, 113.564) ( 67.826, 71.386, 113.565) ( 0.00, 0.00, 0.00) electro ( 3.567, -1.428, 7.338) ( 3.567, -1.428, 7.338) ( 0.00, 0.00, 0.00) 42 ( 0.595, -3.200, -9.276) ( 0.595, -3.199, -9.273) ( 0.04, 0.03, 0.04) bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.02, 0.00, 0.07) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.521, 0.645, -7.493) ( 0.521, 0.645, -7.493) ( 0.00, 0.00, 0.00) electro ( 0.494, -3.126, -4.885) ( 0.494, -3.126, -4.885) ( 0.00, 0.00, 0.00) not ok 24 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd (5027452659.450, 5027453212.808, 5027452977.687) (-231.382, 321.976, 86.854) (100.00, 100.00, 100.00) torsion ( -0.088, 0.235, -0.464) ( -0.088, 0.235, -0.464) ( 0.00, 0.00, 0.00) oop ( 0.053, 0.036, -0.075) ( 0.014, 0.019, -0.039) ( 0.21, 0.06, 0.27) vdw ( -0.000, -0.000, -0.000) ( 0.000, -0.000, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.001, -0.000) ( -0.000, -0.001, -0.000) ( 0.00, 0.00, 0.00) 2 (367200756.836, 13247807299.805, 6634886572.266) (367201197.121, 13247808489.069, 6634887192.768) ( 0.00, 0.00, 0.00) bond (367202075.195, 13247801757.812, 6634887548.828) (367202534.708, 13247802970.948, 6634888166.714) ( 0.00, 0.00, 0.00) angle (210.097, 10.712, 268.949) (210.096, 10.712, 268.949) ( 0.00, 0.01, 0.00) strbnd (-1565.548, 5519.409, -1272.239) (-1565.529, 5519.426, -1272.217) ( 0.00, 0.00, 0.00) torsion ( 18.211, -13.681, 26.408) ( 18.211, -13.681, 26.408) ( 0.00, 0.00, 0.00) oop ( 7.729, 4.049, -8.498) ( 2.338, 2.215, -4.391) (69.76, 45.30, 48.33) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 (-1635.742, -5517.578, -3320.312) (-1641.672, -5560.943, -3354.548) ( 0.36, 0.79, 1.03) bond ( -0.000, -24.414, -24.414) ( -9.185, -3.603, -3.893) ( 0.00, 85.24, 84.05) angle ( -6.958, -15.702, -8.929) ( -6.956, -15.700, -8.929) ( 0.03, 0.01, 0.01) strbnd (-1634.763, -5551.846, -3343.315) (-1634.773, -5551.831, -3343.315) ( 0.00, 0.00, 0.00) torsion ( 2.508, 3.132, -6.555) ( 2.508, 3.132, -6.554) ( 0.00, 0.00, 0.01) oop ( -0.836, -1.385, 1.399) ( -0.860, -1.403, 1.512) ( 2.00, 1.35, 8.09) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( -0.000, 48.828, 24.414) (-11.322, 4.101, -2.798) ( 0.00, 91.60, 111.46) bond (-24.414, -0.000, -0.000) ( -9.020, 1.825, -2.154) (63.05, 0.00, 0.00) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.270, 0.424, 0.316) ( 0.271, 0.424, 0.316) ( 0.00, 0.00, 0.03) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( -1.962, -2.439, -1.107) ( -1.962, -2.439, -1.107) ( 0.00, 0.00, 0.00) electro ( 2.084, -0.001, -0.014) ( 2.084, -0.001, -0.014) ( 0.00, 0.00, 0.00) 5 (-2124.023, -5932.617, -3588.867) (-2149.952, -5920.875, -3626.301) ( 1.22, 0.20, 1.04) bond ( -0.000, -24.414, -0.000) ( 0.604, 18.393, 5.069) ( 0.00, 175.34, 0.00) angle ( -9.625, -24.755, -14.671) ( -9.624, -24.753, -14.671) ( 0.00, 0.01, 0.00) strbnd (-2138.433, -5912.460, -3605.237) (-2138.446, -5912.441, -3605.235) ( 0.00, 0.00, 0.00) torsion ( 1.781, 2.413, -5.751) ( 1.781, 2.413, -5.751) ( 0.00, 0.00, 0.01) oop ( 0.729, 0.939, -2.533) ( 0.688, 0.890, -2.375) ( 2.96, 4.54, 6.23) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, 0.000, 0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -9.531, 2.028, 0.068) ( nan, nan, nan) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( -nan, -nan, -nan) ( 2.801, 2.634, -5.056) ( nan, nan, nan) torsion ( -1.964, -1.206, -3.450) ( -1.964, -1.206, -3.450) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( -0.220, -4.653, -1.195) ( nan, nan, nan) ( nan, nan, nan) electro ( 1.623, -4.020, -0.171) ( 1.623, -4.020, -0.171) ( 0.00, 0.00, 0.00) 8 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.366, 7.930, -6.057) ( nan, nan, nan) angle (-203.595, 14.178, -257.069) (-203.595, 14.178, -257.069) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (3284.426, 6.106, 4575.722) ( nan, nan, nan) torsion ( -1.916, -1.139, 4.137) ( -1.916, -1.139, 4.137) ( 0.00, 0.00, 0.00) oop ( -6.746, -2.512, 6.345) ( -1.325, -0.675, 2.236) (80.36, 73.11, 64.77) vdw ( -1.893, 4.747, -0.323) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.195, -0.108, 0.265) ( 0.195, -0.108, 0.265) ( 0.00, 0.00, 0.00) 9 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.274, -5.273, 4.598) ( nan, nan, nan) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -nan, -nan, -nan) ( -1.491, -4.290, 5.537) ( nan, nan, nan) torsion ( -2.318, -0.312, -0.921) ( -2.318, -0.312, -0.921) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.041, 4.066, -2.090) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.350, -0.027, -0.414) ( 0.350, -0.027, -0.414) ( 0.00, 0.00, 0.00) 10 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -8.546, -5.298, -3.601) ( nan, nan, nan) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -nan, -nan, -nan) ( -3.560, -3.043, -2.147) ( nan, nan, nan) torsion ( -0.297, -0.116, 0.945) ( -0.297, -0.116, 0.945) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.806, 2.652, 2.425) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.314, -0.148, -0.196) ( -0.314, -0.148, -0.196) ( 0.00, 0.00, 0.00) 11 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (531210056.100, 11874750901.650, 5984326966.189) ( nan, nan, nan) angle (103.535, 179.678, -45.228) (103.535, 179.678, -45.226) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.525, 1.654, -3.235) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -2.156, -10.902, 1.525) ( nan, nan, nan) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( -nan, -nan, -nan) ( 1.090, 1.958, -0.206) ( nan, nan, nan) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.548, 14.353, -2.772) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.082, -1.039, 0.263) ( 0.082, -1.039, 0.263) ( 0.00, 0.00, 0.00) 13 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -5.585, -19.306, 2.388) ( nan, nan, nan) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( -nan, -nan, -nan) ( 3.165, 3.520, -0.196) ( nan, nan, nan) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.288, 7.764, -0.420) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.418, 0.613, -0.008) ( 0.418, 0.613, -0.008) ( 0.00, 0.00, 0.00) 14 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-18.776, -2.703, -1.625) ( nan, nan, nan) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( -nan, -nan, -nan) ( 0.794, 1.342, -0.132) ( nan, nan, nan) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.597, 1.914) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.788, 0.289, -0.099) ( -0.788, 0.289, -0.099) ( 0.00, 0.00, 0.00) 15 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.288, 18.554, -3.151) ( nan, nan, nan) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -nan, -nan, -nan) ( -1.098, -1.073, 0.051) ( nan, nan, nan) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( nan, nan, nan) ( nan, nan, nan) electro ( 1.046, -0.095, 0.156) ( 1.046, -0.095, 0.156) ( 0.00, 0.00, 0.00) 16 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 19.218, 6.723, 1.018) ( nan, nan, nan) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -nan, -nan, -nan) ( -3.945, -1.731, -0.147) ( nan, nan, nan) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.725, -9.345, 0.835) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.125, 1.219, -0.130) ( -0.125, 1.219, -0.130) ( 0.00, 0.00, 0.00) 17 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 7.289, 9.625, -0.697) ( nan, nan, nan) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 1.328, -2.439, 0.465) ( nan, nan, nan) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.784, 1.373, -1.831) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.463, -1.132, -0.098) ( -0.463, -1.132, -0.098) ( 0.00, 0.00, 0.00) 18 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 18.726, 10.037, 0.469) ( nan, nan, nan) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( -nan, -nan, -nan) ( 18.163, 8.848, 0.274) ( nan, nan, nan) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.270, -9.677, 0.160) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.322, 0.401, -0.093) ( -0.322, 0.401, -0.093) ( 0.00, 0.00, 0.00) 19 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-11.486, -18.298, 1.768) ( nan, nan, nan) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-24.854, -12.079, -0.240) ( nan, nan, nan) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.550, 0.026, -3.381) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.850, -0.185, 0.203) ( -0.850, -0.185, 0.203) ( 0.00, 0.00, 0.00) 20 ( 6.403, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) 21 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 4.980, 6.425, 0.117) ( nan, nan, nan) angle (-24.406, -16.562, -8.650) (-24.405, -16.562, -8.649) ( 0.01, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 1.254, 0.074, 1.906) ( nan, nan, nan) ( nan, nan, nan) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.891, -1.143, -2.553) ( nan, nan, nan) ( nan, nan, nan) electro ( -5.584, -0.624, 0.526) ( -5.584, -0.624, 0.526) ( 0.00, 0.00, 0.00) 22 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -4.624, -5.916, -1.055) ( nan, nan, nan) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( -1.175, -1.676, -0.163) ( nan, nan, nan) torsion ( -0.299, 0.470, -1.324) ( -0.299, 0.470, -1.324) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.892, 10.820, -1.475) ( nan, nan, nan) ( nan, nan, nan) electro ( 10.165, -4.615, 0.217) ( 10.165, -4.615, 0.217) ( 0.00, 0.00, 0.00) 23 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.863, -2.400, -0.448) ( nan, nan, nan) ( nan, nan, nan) electro ( -1.382, -0.453, -0.227) ( -1.382, -0.453, -0.227) ( 0.00, 0.00, 0.00) 24 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.429, 2.383, -0.283) ( nan, nan, nan) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -nan, -nan, -nan) ( -0.744, -0.761, 0.185) ( nan, nan, nan) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.025, -1.627, 3.792) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.011, -0.007, -0.018) ( nan, nan, nan) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( -0.562, 0.219, 0.095) ( nan, nan, nan) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.443, -5.058, 1.598) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.627, 1.337, 2.095) ( nan, nan, nan) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -0.133, -0.439, 0.449) ( nan, nan, nan) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.990, 6.141, -6.921) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.528, -0.387, 0.144) ( nan, nan, nan) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -nan, -nan, -nan) ( -0.519, -0.147, 0.412) ( nan, nan, nan) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.137, 0.542, -0.211) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.616, -0.477, -0.203) ( nan, nan, nan) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( -nan, -nan, -nan) ( 0.062, -0.250, 0.582) ( nan, nan, nan) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.043, 1.342, -0.447) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.192, -0.137, 0.158) ( nan, nan, nan) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( -0.058, -0.697, 0.159) ( nan, nan, nan) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.504, 6.342, 2.632) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.442, -0.386, 0.759) ( nan, nan, nan) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -nan, -nan, -nan) ( -0.413, -0.294, -0.338) ( nan, nan, nan) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.182, 1.162, 0.119) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.469, -0.990, -0.773) ( nan, nan, nan) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( -0.780, 0.245, 0.269) ( nan, nan, nan) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.974, 1.154, 3.003) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.992, 1.126, 0.207) ( nan, nan, nan) angle (-18.675, 13.771, 14.543) (-18.674, 13.771, 14.543) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-4096.567, 3034.171, 3152.510) ( nan, nan, nan) torsion ( -0.104, 0.142, -0.272) ( -0.104, 0.142, -0.272) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.570, 0.555, 0.065) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.412, -0.709, -1.121) ( nan, nan, nan) angle (-86.604, -149.946, 63.076) (-86.604, -149.946, 63.076) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (2826.427, 4880.258, -2032.785) ( nan, nan, nan) torsion ( 0.621, -0.210, 0.361) ( 0.621, -0.210, 0.361) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.961, -0.210, 0.213) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.035, -0.550, 0.737) ( nan, nan, nan) angle ( -2.136, -43.395, -32.265) ( -2.136, -43.394, -32.264) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (282.248, 4812.841, 3569.332) ( nan, nan, nan) torsion ( 0.598, -0.009, -0.035) ( 0.598, -0.009, -0.035) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.485, -0.082, -0.868) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.214, 0.290, -0.021) ( nan, nan, nan) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -0.999, -1.463, 0.119) ( nan, nan, nan) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.034, 0.443, 0.044) ( nan, nan, nan) ( nan, nan, nan) electro ( 2.011, 0.585, 0.086) ( 2.011, 0.585, 0.086) ( 0.00, 0.00, 0.00) 36 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -5.385, 0.685, -0.688) ( nan, nan, nan) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( -nan, -nan, -nan) ( 2.007, -0.547, 0.301) ( nan, nan, nan) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.746, 0.023, 0.078) ( nan, nan, nan) ( nan, nan, nan) electro ( 1.766, -0.323, 0.217) ( 1.766, -0.323, 0.217) ( 0.00, 0.00, 0.00) 37 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -2.234, 4.956, -0.997) ( nan, nan, nan) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 1.102, -1.804, 0.396) ( nan, nan, nan) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.203, -0.717, 0.130) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.954, -1.368, 0.284) ( 0.954, -1.368, 0.284) ( 0.00, 0.00, 0.00) 38 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.247, -0.323, 0.024) ( nan, nan, nan) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( -nan, -nan, -nan) ( 1.310, 0.895, 0.002) ( nan, nan, nan) torsion ( -0.000, 0.000, 0.003) ( -0.000, 0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.546, -0.078, -0.044) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.388, -0.391, -0.036) ( -0.388, -0.391, -0.036) ( 0.00, 0.00, 0.00) 39 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.196, -11.474, 1.163) ( nan, nan, nan) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 0.555, -2.428, 0.351) ( nan, nan, nan) torsion ( 0.077, -0.088, -0.655) ( 0.077, -0.088, -0.655) ( 0.00, 0.00, 0.01) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.783, -0.114, 0.437) ( nan, nan, nan) ( nan, nan, nan) electro ( -4.411, 6.709, -0.593) ( -4.411, 6.709, -0.593) ( 0.00, 0.00, 0.00) not ok 28 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd (1457192676.144, 1457192879.905, 1457192797.549) (-110.045, 93.717, 11.360) (100.00, 100.00, 100.00) torsion ( -0.037, 0.004, -0.009) ( -0.037, 0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( 0.221, 0.043, -0.091) ( 0.210, 0.046, -0.097) ( 0.24, 0.01, 0.05) vdw ( -0.000, 0.000, -0.000) ( -0.000, -0.000, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.002, -0.001) ( -0.000, -0.002, -0.001) ( 0.00, 0.00, 0.00) 16 ( 48.828, 48.828, -0.000) ( 10.865, 32.600, -5.193) (77.75, 33.24, 0.00) bond ( 24.414, -0.000, -0.000) ( 12.567, -2.116, -0.282) (48.53, 0.00, 0.00) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 24.414, 48.828, 24.414) ( 23.104, 21.402, -13.774) ( 5.37, 56.17, 156.42) bond ( -0.000, 24.414, 24.414) ( 0.013, 7.723, 8.191) ( 0.00, 68.36, 66.45) angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 48.828, 48.828, 24.414) ( 33.905, 23.433, 15.857) (30.56, 52.01, 35.05) bond ( -0.000, 24.414, -0.000) ( 0.412, 8.072, -8.782) ( 0.00, 66.94, 0.00) angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 24.414, 48.828, 48.828) ( 7.843, 13.550, 15.912) (67.88, 72.25, 67.41) bond ( 24.414, 24.414, 24.414) ( 4.298, -5.556, 10.880) (82.39, 122.76, 55.43) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.708, 1.572, -0.443) ( -1.708, 1.572, -0.443) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 48.828, 48.828, -0.000) ( 24.225, 9.747, 3.737) (50.39, 80.04, 0.00) bond ( 24.414, 24.414, 24.414) ( 0.205, 8.145, 12.539) (99.16, 66.64, 48.64) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -0.000, 24.414, 24.414) (-14.012, -5.677, -13.048) ( 0.00, 123.25, 153.45) bond (-24.414, -48.828, -24.414) ( -4.767, -11.719, 2.019) (80.47, 76.00, 108.27) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.264, 2.672, -1.694) ( -0.264, 2.672, -1.694) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 24.414, 24.414, -0.000) (-11.464, -17.730, -34.135) (146.95, 172.62, 0.00) bond ( -0.000, -0.000, -0.000) ( 10.517, -3.031, -3.787) ( 0.00, 0.00, 0.00) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 24.414, 24.414, -0.000) ( 9.655, -14.701, -18.377) (60.46, 160.22, 0.00) bond ( -0.000, -0.000, -24.414) ( -3.691, 5.904, -11.060) ( 0.00, 0.00, 54.70) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 24.414, 24.414, -0.000) ( 14.541, -7.001, -26.288) (40.44, 128.68, 0.00) bond ( -0.000, -24.414, -0.000) ( -4.182, -9.277, -1.526) ( 0.00, 62.00, 0.00) angle ( 0.001, -134.778, -178.869) ( 1.497, 24.975, 10.573) ( 0.19, 118.53, 105.91) strbnd ( 2.206, -2.007, 12.972) ( 2.206, -2.007, 12.972) ( 0.00, 0.00, 0.00) torsion ( 0.008, 0.264, -0.149) ( 0.008, 0.264, -0.149) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (135.521, 434.257, 172.733) (135.521, 434.266, 172.733) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-113723120.117, -113728613.281, -113725268.555) (2638.244, -2833.249, 526.954) (100.00, 100.00, 100.00) bond (1489.258, 97.656, 97.656) (1468.731, 86.396, 83.067) ( 1.38, 11.53, 14.94) angle ( 9.462, -58.549, -106.405) ( 9.462, -58.549, -106.404) ( 0.00, 0.00, 0.00) strbnd (-56.971, -13.134, 18.876) (-56.971, -13.134, 18.876) ( 0.00, 0.00, 0.00) torsion ( 0.127, 2.050, -4.377) ( 0.127, 2.050, -4.377) ( 0.00, 0.00, 0.00) oop ( -0.101, 1.057, 0.684) ( -0.075, 0.639, 0.668) ( 0.26, 39.53, 1.08) vdw (1214.750, -2845.885, 533.849) (1214.749, -2845.800, 533.845) ( 0.00, 0.00, 0.00) electro ( 2.221, -4.850, 1.279) ( 2.221, -4.850, 1.279) ( 0.00, 0.00, 0.00) 26 ( -0.000, -24.414, -24.414) ( 6.915, -6.627, -14.966) ( 0.00, 72.86, 38.70) bond ( -0.000, -0.000, -0.000) ( 0.513, 0.130, 0.248) ( 0.00, 0.00, 0.00) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) torsion ( 8.253, -3.511, -15.256) ( 8.253, -3.511, -15.256) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 0.803, 0.311, -0.139) ( 0.803, 0.311, -0.139) ( 0.00, 0.00, 0.00) electro ( 0.545, 2.397, -0.586) ( 0.545, 2.397, -0.586) ( 0.00, 0.00, 0.00) 27 (-24.414, -24.414, -0.000) (-10.839, 1.312, 0.894) (55.60, 105.37, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.257, 0.039, -1.078) ( 0.00, 0.00, 0.00) angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) vdw ( -0.541, 0.338, 2.792) ( -0.541, 0.338, 2.792) ( 0.00, 0.00, 0.00) electro ( -0.905, 1.833, 1.651) ( -0.905, 1.833, 1.651) ( 0.00, 0.00, 0.00) 28 (-24.414, 24.414, -24.414) (-37.253, 33.667, -9.074) (52.59, 37.90, 62.83) bond ( -0.000, -0.000, -0.000) ( -0.606, -0.110, 0.411) ( 0.00, 0.00, 0.00) angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) vdw ( -1.509, -2.859, 4.499) ( -1.509, -2.859, 4.499) ( 0.00, 0.00, 0.00) electro ( -1.405, 0.039, 0.909) ( -1.406, 0.039, 0.909) ( 0.00, 0.00, 0.00) 29 ( -0.000, -0.000, 24.414) ( 6.242, 4.873, 17.688) ( 0.00, 0.00, 27.55) bond ( -0.000, -0.000, -0.000) ( 13.349, 7.816, 1.928) ( 0.00, 0.00, 0.00) angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) torsion ( -0.316, 0.510, 0.119) ( -0.316, 0.510, 0.119) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.364, -4.741, -4.475) ( -1.364, -4.741, -4.474) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-24.414, -0.000, 24.414) ( -8.354, 0.125, 25.941) (65.78, 0.00, 6.25) bond ( -0.000, -0.000, -0.000) ( -1.481, 11.560, 2.165) ( 0.00, 0.00, 0.00) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.506, -0.970, -2.300) ( 0.506, -0.970, -2.300) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-24.414, -0.000, -0.000) (-14.903, 11.821, 16.740) (38.96, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( 5.177, -2.757, 10.227) ( 0.00, 0.00, 0.00) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.693, -1.382, -2.494) ( 0.693, -1.382, -2.494) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-24.414, -0.000, 24.414) ( -4.989, 10.178, 23.992) (79.57, 0.00, 1.73) bond (-24.414, -0.000, 24.414) (-10.687, -3.803, 2.338) (56.22, 0.00, 90.42) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.569, -0.862, -2.254) ( 1.569, -0.862, -2.254) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -0.000, -24.414, -24.414) ( 10.943, -23.114, -26.883) ( 0.00, 5.33, 10.11) bond ( -0.000, -0.000, 24.414) ( -4.753, -12.507, 5.561) ( 0.00, 0.00, 77.22) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) torsion ( -8.973, -0.616, -9.053) ( -8.973, -0.616, -9.053) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.007, 0.057, -0.052) ( -0.007, 0.057, -0.052) ( 0.00, 0.00, 0.00) electro ( 0.006, -0.687, 0.475) ( 0.006, -0.687, 0.475) ( 0.00, 0.00, 0.00) not ok 30 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) angle ( 0.261, 0.405, 44.859) (-136.164, -74.251, -223.684) (3557.95, 3025.07, 598.64) strbnd (410.985, 287.039, 330.863) (410.984, 287.038, 330.862) ( 0.00, 0.00, 0.00) torsion ( -1.604, 2.393, -0.297) ( -1.604, 2.393, -0.297) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-4551.409, 2445.542, -3648.056) (-4551.335, 2445.578, -3648.023) ( 0.00, 0.00, 0.00) electro (-13.785, -9.991, -1.070) (-13.785, -9.991, -1.070) ( 0.00, 0.00, 0.01) 7 ( -4.355, -7.493, -7.753) ( -4.349, -7.488, -7.748) ( 0.13, 0.07, 0.07) bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) torsion ( 0.515, -0.783, 0.271) ( 0.515, -0.783, 0.271) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.322, -0.585, -5.214) ( -4.322, -0.585, -5.214) ( 0.00, 0.00, 0.00) electro ( 0.848, 0.412, 0.717) ( 0.848, 0.412, 0.717) ( 0.00, 0.00, 0.00) 8 (-84.996, 6.690, 224.727) (-84.991, 6.689, 224.778) ( 0.01, 0.01, 0.02) bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) angle (-199.614, -36.459, 199.009) (-199.612, -36.457, 199.012) ( 0.00, 0.00, 0.00) strbnd (109.496, 55.113, 33.287) (109.495, 55.111, 33.286) ( 0.00, 0.00, 0.00) torsion ( 3.671, -6.267, 0.943) ( 3.671, -6.267, 0.943) ( 0.00, 0.00, 0.01) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 9 ( 7.248, -15.320, -9.574) ( 7.249, -15.318, -9.567) ( 0.02, 0.01, 0.07) bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( -1.246, 1.825, 0.244) ( -1.246, 1.825, 0.244) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.348, 0.620, 3.362) ( 1.348, 0.620, 3.362) ( 0.00, 0.00, 0.00) electro ( 0.345, 0.249, -7.929) ( 0.345, 0.249, -7.929) ( 0.00, 0.00, 0.00) 10 (-45.015, 5.884, -10.721) (-45.013, 5.891, -10.720) ( 0.00, 0.12, 0.01) bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -0.217, -0.166, -0.931) ( -0.217, -0.166, -0.931) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-72.099, 13.788, 7.966) (-72.098, 13.788, 7.966) ( 0.00, 0.00, 0.00) electro ( 10.573, -6.737, -1.490) ( 10.573, -6.737, -1.490) ( 0.00, 0.00, 0.00) 11 (-76.001, -748.720, 130.867) (-76.000, -748.671, 130.755) ( 0.00, 0.01, 0.09) bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.137, -1.184, 5.363) ( 0.137, -1.184, 5.364) ( 0.00, 0.01, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw (-74.845, -736.328, 138.877) (-74.847, -736.312, 138.875) ( 0.00, 0.00, 0.00) electro ( -0.012, 0.228, -0.070) ( -0.012, 0.228, -0.070) ( 0.00, 0.00, 0.00) 12 (-19.991, -8.017, -1.724) (-19.984, -8.024, -1.662) ( 0.04, 0.09, 3.61) bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.226, -19.450, -1.885) ( -6.226, -19.450, -1.885) ( 0.00, 0.00, 0.00) electro ( 4.602, -0.279, -0.341) ( 4.602, -0.279, -0.341) ( 0.00, 0.00, 0.00) 13 ( 11.346, -18.134, -8.904) ( 11.354, -18.140, -8.852) ( 0.07, 0.03, 0.58) bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) vdw ( -8.647, -9.783, -4.977) ( -8.647, -9.783, -4.977) ( 0.00, 0.00, 0.00) electro ( 1.830, 0.358, 0.181) ( 1.830, 0.358, 0.181) ( 0.00, 0.00, 0.00) 14 (-12.549, -3.128, 4.691) (-12.544, -3.103, 4.621) ( 0.04, 0.80, 1.49) bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) vdw ( 2.400, -2.012, -5.274) ( 2.400, -2.012, -5.274) ( 0.01, 0.01, 0.00) electro ( 0.443, -0.026, -0.348) ( 0.443, -0.026, -0.348) ( 0.00, 0.00, 0.00) 15 ( 40.665, -25.859, 0.617) ( 40.628, -25.860, 0.795) ( 0.09, 0.00, 10.99) bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) vdw ( 33.493, -2.089, 6.343) ( 33.494, -2.089, 6.343) ( 0.00, 0.01, 0.00) electro ( -0.577, -0.129, -0.092) ( -0.577, -0.129, -0.092) ( 0.00, 0.00, 0.00) 16 (3580.684, -2430.570, 2080.830) (3580.756, -2430.529, 2080.784) ( 0.00, 0.00, 0.00) bond ( 8.237, -4.437, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) vdw (3597.918, -2447.563, 2082.519) (3597.982, -2447.544, 2082.527) ( 0.00, 0.00, 0.00) electro ( -5.698, 4.242, -4.926) ( -5.698, 4.242, -4.926) ( 0.00, 0.00, 0.00) 17 ( -7.490, 22.508, 8.227) ( -7.485, 22.507, 8.250) ( 0.07, 0.00, 0.27) bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) vdw ( 0.307, -8.173, -5.812) ( 0.307, -8.172, -5.812) ( 0.00, 0.00, 0.00) electro ( -0.923, 2.331, 4.178) ( -0.923, 2.331, 4.178) ( 0.00, 0.00, 0.00) 18 ( 5.963, -11.060, -8.277) ( 5.968, -11.055, -8.272) ( 0.10, 0.05, 0.07) bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.848, -1.802, 0.220) ( 10.848, -1.802, 0.220) ( 0.00, 0.00, 0.00) electro ( 1.365, -1.568, -0.798) ( 1.365, -1.568, -0.798) ( 0.00, 0.00, 0.00) 19 ( 3.259, -11.123, 7.782) ( 3.265, -11.117, 7.787) ( 0.17, 0.05, 0.06) bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.110, -3.822, 2.572) ( 4.110, -3.822, 2.572) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -2.401, 36.617, -4.928) ( -2.253, 36.608, -5.295) ( 6.14, 0.02, 7.45) bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) vdw ( -6.376, -5.646, -1.743) ( -6.375, -5.646, -1.743) ( 0.00, 0.00, 0.00) electro ( 11.831, -0.334, 2.264) ( 11.831, -0.334, 2.264) ( 0.00, 0.00, 0.00) 21 (-26.275, 23.783, -11.305) (-26.303, 23.795, -11.217) ( 0.11, 0.05, 0.78) bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) vdw ( 5.527, 7.536, -1.744) ( 5.527, 7.536, -1.744) ( 0.00, 0.00, 0.00) electro ( 1.271, -7.409, 3.194) ( 1.271, -7.409, 3.194) ( 0.00, 0.00, 0.00) 22 ( 26.329, -4.726, 11.424) ( 26.309, -4.714, 11.497) ( 0.07, 0.26, 0.63) bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) vdw ( -2.095, 15.003, 0.254) ( -2.095, 15.003, 0.254) ( 0.00, 0.00, 0.00) electro ( 1.194, -1.643, 0.430) ( 1.194, -1.643, 0.430) ( 0.00, 0.00, 0.00) 23 (-28.641, -38.016, -8.411) (-28.652, -38.005, -8.361) ( 0.04, 0.03, 0.60) bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) vdw ( 4.745, 7.540, 1.420) ( 4.745, 7.540, 1.420) ( 0.00, 0.00, 0.00) electro ( -3.669, -3.718, -1.038) ( -3.669, -3.718, -1.038) ( 0.00, 0.00, 0.00) 24 ( -9.151, 46.343, -7.037) ( -9.108, 46.345, -7.116) ( 0.47, 0.00, 1.11) bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) torsion ( -0.033, -0.002, 0.110) ( -0.033, -0.002, 0.110) ( 0.00, 0.00, 0.01) oop ( -0.164, 0.025, 0.425) ( -0.132, 0.020, 0.344) ( 0.53, 0.01, 3.44) vdw ( 3.464, -4.870, 1.617) ( 3.464, -4.870, 1.617) ( 0.00, 0.00, 0.00) electro (-11.619, 4.519, -5.516) (-11.619, 4.519, -5.516) ( 0.00, 0.00, 0.00) 25 ( 1.126, -52.481, 7.627) ( 1.103, -52.467, 7.710) ( 2.08, 0.03, 1.09) bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) torsion ( 0.692, -0.055, -1.836) ( 0.692, -0.055, -1.835) ( 0.01, 0.00, 0.06) oop ( 0.204, -0.021, -0.530) ( 0.173, -0.017, -0.449) ( 0.63, 0.01, 4.31) vdw ( 8.917, -7.733, 8.006) ( 8.917, -7.732, 8.006) ( 0.00, 0.01, 0.00) electro ( -0.362, 6.518, 1.762) ( -0.362, 6.518, 1.762) ( 0.00, 0.00, 0.00) 26 (-24.550, -18.767, -4.036) (-24.560, -18.757, -3.986) ( 0.04, 0.06, 1.24) bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) vdw ( -1.120, -1544.783, -1541.163) ( 0.003, -0.010, -0.004) (100.30, 100.00, 100.00) electro ( -0.079, 0.152, -0.004) ( -0.079, 0.152, -0.004) ( 0.00, 0.00, 0.00) 27 (-670134.362, 982270.692, -64123.611) (-670132.874, 982272.974, -64122.850) ( 0.00, 0.00, 0.00) bond (-670219.294, 982577.021, -63623.481) (-670217.809, 982579.305, -63622.684) ( 0.00, 0.00, 0.00) angle (118.386, 63.203, -28.770) (118.386, 63.203, -28.770) ( 0.00, 0.00, 0.00) strbnd ( 17.613, -333.943, -488.488) ( 17.606, -333.947, -488.487) ( 0.04, 0.00, 0.00) torsion (-52.840, -34.802, 15.700) (-52.841, -34.803, 15.700) ( 0.00, 0.00, 0.00) oop ( -0.147, -0.076, 0.144) ( -0.136, -0.074, 0.107) ( 0.17, 0.02, 0.52) vdw ( 0.929, -1.441, 0.903) ( 0.929, -1.441, 0.903) ( 0.01, 0.00, 0.00) electro ( 0.991, 0.731, 0.382) ( 0.991, 0.731, 0.382) ( 0.00, 0.00, 0.00) 28 ( -5.604, 207.569, 450.566) ( -5.608, 207.574, 450.580) ( 0.08, 0.00, 0.00) bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) angle ( -2.326, -28.009, 66.512) ( -2.325, -28.007, 66.512) ( 0.06, 0.01, 0.00) strbnd (-57.052, 197.939, 386.151) (-57.058, 197.935, 386.152) ( 0.01, 0.00, 0.00) torsion ( 42.499, 28.967, -5.397) ( 42.498, 28.967, -5.397) ( 0.00, 0.00, 0.00) oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) vdw ( 0.149, 1.395, -0.109) ( 0.149, 1.395, -0.109) ( 0.00, 0.00, 0.00) electro ( 0.636, -5.017, 0.547) ( 0.636, -5.017, 0.547) ( 0.00, 0.00, 0.00) 29 ( 12.130, 2.876, 4.869) ( 12.119, 2.881, 4.917) ( 0.09, 0.17, 0.99) bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) torsion ( -0.049, 0.009, 0.126) ( -0.049, 0.009, 0.127) ( 0.00, 0.00, 0.00) oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) vdw ( -0.218, -3.535, 0.157) ( -0.218, -3.535, 0.157) ( 0.00, 0.00, 0.00) electro ( -4.965, -1.669, -1.475) ( -4.965, -1.669, -1.475) ( 0.00, 0.00, 0.00) 30 ( -2.426, 30.267, -0.563) ( -2.416, 30.272, -0.571) ( 0.39, 0.02, 0.43) bond ( -4.276, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.11, 0.12, 0.27) angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) torsion ( -0.831, 0.160, 2.235) ( -0.831, 0.160, 2.235) ( 0.00, 0.00, 0.00) oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) vdw ( 2.071, 3.769, 0.498) ( 2.071, 3.769, 0.498) ( 0.00, 0.00, 0.00) electro ( 1.342, -1.586, 0.608) ( 1.342, -1.586, 0.608) ( 0.00, 0.00, 0.00) 31 (-89276.773, 264641.518, 23015.413) (-89276.254, 264642.459, 23015.522) ( 0.00, 0.00, 0.00) bond (-89455.228, 265118.233, 23051.482) (-89454.927, 265119.090, 23051.717) ( 0.00, 0.00, 0.00) angle (-220.279, 134.822, -228.709) (-220.279, 134.823, -228.707) ( 0.00, 0.00, 0.00) strbnd (417.861, -607.423, 186.153) (417.862, -607.424, 186.152) ( 0.00, 0.00, 0.00) torsion (-17.308, -6.185, 4.988) (-17.308, -6.185, 4.988) ( 0.00, 0.00, 0.00) oop ( -0.232, -0.096, 0.209) ( -0.015, -0.012, 0.084) ( 5.03, 0.81, 2.63) vdw ( -0.585, 2.508, 1.661) ( -0.585, 2.509, 1.661) ( 0.00, 0.00, 0.00) electro ( -1.002, -0.343, -0.373) ( -1.002, -0.343, -0.373) ( 0.00, 0.00, 0.00) 32 (-25.154, 86.146, -10.874) (-25.149, 86.152, -10.870) ( 0.02, 0.01, 0.04) bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.38, 0.06) angle ( 20.210, -44.821, -14.971) ( 20.212, -44.819, -14.969) ( 0.01, 0.00, 0.01) strbnd (-42.607, 127.806, 5.223) (-42.608, 127.806, 5.222) ( 0.00, 0.00, 0.02) torsion ( -1.260, 1.448, 0.173) ( -1.259, 1.448, 0.173) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.100, 0.747, -1.455) ( -1.100, 0.747, -1.455) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.811, -6.297, -2.263) ( 0.817, -6.292, -2.258) ( 0.44, 0.08, 0.23) bond ( -0.258, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) torsion ( 0.857, 0.436, -0.528) ( 0.857, 0.436, -0.528) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.403, 0.156, -1.884) ( 0.403, 0.156, -1.884) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 5.691, -11.759, -0.060) ( 5.692, -11.756, -0.059) ( 0.02, 0.02, 0.00) bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.00) angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) torsion ( 0.428, 0.080, -1.568) ( 0.428, 0.080, -1.568) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.903, 1.346, 1.501) ( -1.902, 1.346, 1.501) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 3.249, 4.519, -12.556) ( 3.250, 4.520, -12.554) ( 0.03, 0.02, 0.02) bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) torsion ( -0.165, -0.616, -0.290) ( -0.165, -0.616, -0.290) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.017, -1.016, -0.042) ( -3.017, -1.016, -0.042) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 12.920, -0.816, 0.269) ( 12.923, -0.815, 0.270) ( 0.02, 0.05, 0.02) bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.269, 0.012, 2.548) ( -1.269, 0.012, 2.548) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -3.877, 10.736, 0.218) ( -3.876, 10.739, 0.219) ( 0.02, 0.03, 0.02) bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.994, -3.324, 3.614) ( -1.994, -3.324, 3.614) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 68.997, 53.916, 51.617) ( 68.998, 53.917, 51.619) ( 0.00, 0.00, 0.00) bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) angle ( -4.621, -2.786, -2.228) ( -4.621, -2.786, -2.228) ( 0.01, 0.01, 0.01) strbnd ( 74.917, 60.154, 40.606) ( 74.917, 60.155, 40.606) ( 0.00, 0.00, 0.00) torsion (-34390.536, -34391.040, -34390.680) ( 0.225, -0.278, 0.081) (100.00, 100.00, 100.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.972, 4.238, -5.895) ( -0.972, 4.238, -5.895) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (113.135, 57.543, 81.275) (113.137, 57.546, 81.275) ( 0.00, 0.00, 0.00) bond ( -5.175, 13.998, -0.757) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) angle ( -9.468, -4.017, -9.578) ( -9.468, -4.016, -9.577) ( 0.01, 0.00, 0.00) strbnd (123.986, 49.564, 92.503) (123.986, 49.563, 92.503) ( 0.00, 0.00, 0.00) torsion ( -0.850, -0.244, 1.296) ( -0.850, -0.244, 1.296) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (8373.438, 9155.263, 14126.360) (8373.493, 9155.323, 14126.462) ( 0.00, 0.00, 0.00) bond (8294.306, 9202.630, 14222.806) (8294.361, 9202.690, 14222.907) ( 0.00, 0.00, 0.00) angle (190.245, -28.249, -92.667) (190.245, -28.249, -92.667) ( 0.00, 0.00, 0.00) strbnd (-111.182, -19.140, 0.131) (-111.182, -19.139, 0.131) ( 0.00, 0.00, 0.00) torsion ( 0.090, -0.245, 0.106) ( 0.090, -0.245, 0.106) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.021, 0.267, -4.016) ( -0.021, 0.267, -4.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (30753.595, 4417.242, 25475.459) (30753.769, 4417.300, 25475.596) ( 0.00, 0.00, 0.00) bond (30809.241, 4336.425, 25512.642) (30809.415, 4336.483, 25512.779) ( 0.00, 0.00, 0.00) angle (-22.190, 165.699, -1.367) (-22.190, 165.699, -1.368) ( 0.00, 0.00, 0.02) strbnd (-35.311, -88.008, -32.488) (-35.311, -88.008, -32.488) ( 0.00, 0.00, 0.00) torsion ( -0.465, 0.194, 0.529) ( -0.465, 0.194, 0.529) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.320, 2.933, -3.856) ( 2.320, 2.933, -3.856) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( -4.590, 10.630, -2.224) ( -4.589, 10.633, -2.223) ( 0.02, 0.03, 0.03) bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.953, -2.722, -3.004) ( -1.953, -2.722, -3.004) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 11.596, -1.359, -2.704) ( 11.599, -1.358, -2.703) ( 0.03, 0.05, 0.03) bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.00, 0.01) angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.431, -0.357, -2.644) ( -1.431, -0.357, -2.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -2.761, -4.875, 10.574) ( -2.760, -4.874, 10.576) ( 0.03, 0.02, 0.03) bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.673, -0.341, -1.640) ( -1.673, -0.341, -1.640) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 5.075, 7.266, 1.430) ( 5.077, 7.270, 1.421) ( 0.04, 0.06, 0.66) bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) vdw ( 0.599, -1.912, -0.177) ( 0.599, -1.912, -0.177) ( 0.00, 0.00, 0.00) electro ( -3.467, -0.330, -0.437) ( -3.467, -0.330, -0.437) ( 0.00, 0.00, 0.00) 46 ( -0.927, 8.406, 1.832) ( -0.927, 8.412, 1.819) ( 0.08, 0.08, 0.68) bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) vdw ( -6.678, -0.730, -0.914) ( -6.677, -0.730, -0.914) ( 0.00, 0.00, 0.00) electro ( 0.077, -0.465, -0.368) ( 0.077, -0.465, -0.368) ( 0.00, 0.00, 0.00) 47 (1060.367, 757.971, 1427.331) (1060.380, 757.965, 1427.395) ( 0.00, 0.00, 0.00) bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) vdw (1046.392, 758.520, 1421.376) (1046.403, 758.522, 1421.404) ( 0.00, 0.00, 0.00) electro ( 7.881, 7.939, 9.769) ( 7.881, 7.939, 9.769) ( 0.00, 0.00, 0.00) 48 (-12.817, -1.854, 2.520) (-12.814, -1.853, 2.521) ( 0.02, 0.05, 0.03) bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 5.084, 1.583, 9.405) ( 5.085, 1.584, 9.407) ( 0.02, 0.08, 0.02) bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.843, -3.381, -3.062) ( 5.843, -3.381, -3.062) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -4.133, 12.029, -0.342) ( -4.133, 12.031, -0.341) ( 0.02, 0.02, 0.03) bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.00) angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 12.056, 2.407, -2.800) ( 12.059, 2.407, -2.799) ( 0.02, 0.03, 0.04) bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.855, -3.280, 3.387) ( 1.855, -3.280, 3.387) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -7.405, -4.012, -9.315) ( -7.404, -4.011, -9.313) ( 0.02, 0.03, 0.02) bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.246, -0.685, 1.313) ( 0.246, -0.685, 1.313) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 16.378, -4.691, 1.555) ( 16.372, -4.684, 1.572) ( 0.03, 0.14, 1.12) bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) torsion ( 0.646, -0.155, -1.646) ( 0.647, -0.155, -1.645) ( 0.00, 0.00, 0.01) oop ( 0.061, -0.014, -0.154) ( 0.054, -0.013, -0.138) ( 0.04, 0.00, 0.26) vdw ( 4.604, 1.037, 2.665) ( 4.604, 1.037, 2.665) ( 0.00, 0.00, 0.00) electro ( 3.667, 5.342, -2.995) ( 3.667, 5.342, -2.995) ( 0.00, 0.00, 0.00) 54 ( -7.238, -11.026, -1.777) ( -7.237, -11.023, -1.776) ( 0.01, 0.03, 0.04) bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.204, 0.073, 0.811) ( 2.204, 0.073, 0.811) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 (-10.221, 6.122, 6.358) (-10.219, 6.124, 6.360) ( 0.02, 0.02, 0.03) bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.02) angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.058, 1.123, -0.152) ( 3.058, 1.123, -0.152) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -3.312, 4.626, -12.299) ( -3.311, 4.627, -12.297) ( 0.02, 0.02, 0.02) bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.169, 1.209, 1.894) ( 2.169, 1.209, 1.894) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 5.881, -0.075, 12.863) ( 5.882, -0.073, 12.865) ( 0.01, 0.02, 0.02) bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.00, 0.02, 0.01) angle ( 99.938, -92.691, 143.189) ( 99.937, -92.692, 143.190) ( 0.00, 0.00, 0.00) strbnd (-92.919, 103.412, -122.649) (-92.919, 103.413, -122.650) ( 0.00, 0.00, 0.00) torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.132, 1.128, 0.591) ( -2.132, 1.128, 0.591) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 (-72.102, 151.640, 15.738) (-72.099, 151.641, 15.739) ( 0.00, 0.00, 0.00) bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) angle ( 8.682, -16.051, -2.204) ( 8.682, -16.050, -2.204) ( 0.00, 0.00, 0.02) strbnd (-90.449, 159.408, 18.159) (-90.449, 159.408, 18.159) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.689, 1.847, 1.215) ( -2.688, 1.848, 1.215) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 (-11.044, -7.921, 1.365) (-11.041, -7.920, 1.366) ( 0.02, 0.02, 0.06) bond (-12.831, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) torsion ( 0.378, -0.661, -0.196) ( 0.378, -0.661, -0.196) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.138, 0.743, -0.335) ( 0.138, 0.743, -0.335) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( 9.639, -8.541, 3.945) ( 9.641, -8.540, 3.946) ( 0.02, 0.02, 0.02) bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.00) angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) torsion ( -0.500, -0.606, -0.001) ( -0.500, -0.606, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.188, 0.882, -0.368) ( -0.188, 0.882, -0.368) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.367, -1.862, 12.597) ( -1.367, -1.860, 12.600) ( 0.05, 0.06, 0.02) bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.068, -0.547, -0.550) ( 0.068, -0.547, -0.550) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( 10.026, 7.224, -0.520) ( 10.029, 7.225, -0.520) ( 0.02, 0.02, 0.04) bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.00) angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.325, -1.107, -1.438) ( -0.325, -1.107, -1.438) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -9.242, 8.450, -1.490) ( -9.240, 8.452, -1.489) ( 0.02, 0.02, 0.05) bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.403, -0.519, -2.225) ( 0.403, -0.519, -2.225) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 36 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr Start 221: pytest_pdbformat 214/229 Test #221: pytest_pdbformat ................. Passed 2.16 sec Start 222: pytest_RInChI 215/229 Test #220: pytest_kekule .................... Passed 16.37 sec Start 223: pybindtest_bindings 216/229 Test #222: pytest_RInChI .................... Passed 22.78 sec Start 224: pybindtest__pybel 217/229 Test #183: test_ffmmff94_5 ..................***Failed Error regular expression found in output. Regex=[not ok]305.35 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 12 (-179769313486231570814527423731704356798070567525844996598917476803157260780028538760589558632766878171540458953514382464234321326889464182768467546703537516986049910576551282076245490090389328944075868508455133942304583236903222948165808559332123348274797826204144723168738177180919299881250404026184124858368.000, -1.000, -1538.951) (2032145.340, -1190157.767, -752204.252) (100.00, 119015676.69, 48777.71) bond (2032991.754, -1190085.837, -754071.110) (2032996.507, -1190083.039, -754068.974) ( 0.00, 0.00, 0.00) angle ( 95.757, -1.409, 81.893) ( 95.757, -1.408, 81.893) ( 0.00, 0.00, 0.00) strbnd (-603.327, 405.622, 209.291) (-603.327, 405.621, 209.290) ( 0.00, 0.00, 0.00) torsion ( -3.815, -0.005, -10.145) ( -3.815, -0.005, -10.145) ( 0.00, 0.00, 0.00) oop ( -0.126, 0.117, -0.717) ( -0.101, -0.008, -0.368) ( 0.31, 1.48, 24.98) vdw (-340.282, -478.649, 1583.568) (-340.285, -478.647, 1583.597) ( 0.00, 0.00, 0.00) electro ( 0.604, -0.280, 0.455) ( 0.604, -0.280, 0.455) ( 0.00, 0.00, 0.00) 13 (-1113371.622, 525652.658, 328931.606) (-1113369.343, 525653.692, 328932.102) ( 0.00, 0.00, 0.00) bond (-1113571.090, 525983.009, 328939.267) (-1113568.756, 525984.127, 328940.167) ( 0.00, 0.00, 0.00) angle ( 15.040, 54.107, 94.361) ( 15.042, 54.107, 94.361) ( 0.01, 0.00, 0.00) strbnd (175.830, -393.272, -106.525) (175.828, -393.271, -106.525) ( 0.00, 0.00, 0.00) torsion ( 0.892, 0.612, 2.592) ( 0.892, 0.612, 2.592) ( 0.00, 0.00, 0.02) oop ( 0.319, 0.284, 2.332) ( 0.265, 0.200, 1.930) ( 1.74, 2.41, 17.27) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 14 (119.618, 22.831, -74.643) (119.695, 22.920, -74.354) ( 0.06, 0.39, 0.39) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.03) angle ( -6.039, -1.167, 6.549) ( -6.037, -1.166, 6.549) ( 0.03, 0.13, 0.00) strbnd (132.372, 30.985, -74.473) (132.372, 30.984, -74.473) ( 0.00, 0.00, 0.00) torsion ( -3.380, -2.464, -5.875) ( -3.380, -2.464, -5.874) ( 0.00, 0.00, 0.02) oop ( -0.189, -0.290, -1.107) ( -0.120, -0.207, -0.819) ( 1.32, 2.42, 26.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 15 ( -3.774, 14.532, -2.858) ( -3.768, 14.539, -2.858) ( 0.18, 0.04, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.015, -0.027, -0.286) ( 0.015, -0.027, -0.285) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 0.025, -0.107, 0.022) ( 0.025, -0.107, 0.022) ( 0.00, 0.00, 0.00) electro ( 0.201, 0.132, 0.003) ( 0.201, 0.132, 0.003) ( 0.00, 0.00, 0.00) 16 (-153.039, -34.811, 122.473) (-153.120, -34.776, 122.791) ( 0.05, 0.10, 0.26) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle (-23.264, -1.028, 18.869) (-23.262, -1.026, 18.869) ( 0.01, 0.14, 0.00) strbnd (-130.615, -22.460, 124.379) (-130.616, -22.460, 124.379) ( 0.00, 0.00, 0.00) torsion (-14.913, -9.370, -20.001) (-14.913, -9.370, -20.001) ( 0.00, 0.00, 0.00) oop ( 2.304, 0.367, -2.593) ( 2.217, 0.395, -2.276) ( 3.77, 1.02, 12.22) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 17 (-581168.176, 511847.164, 254952.938) (-581166.715, 511848.726, 254953.413) ( 0.00, 0.00, 0.00) bond (-581546.908, 511799.092, 255093.382) (-581545.503, 511800.311, 255094.113) ( 0.00, 0.00, 0.00) angle (-33.399, 95.717, 158.671) (-33.399, 95.717, 158.671) ( 0.00, 0.00, 0.00) strbnd (406.859, -67.112, -313.661) (406.858, -67.112, -313.662) ( 0.00, 0.00, 0.00) torsion ( 23.522, 20.953, 15.730) ( 23.523, 20.953, 15.731) ( 0.00, 0.00, 0.00) oop ( -2.364, -2.574, 0.671) ( -2.307, -2.231, 0.415) ( 2.40, 13.31, 17.18) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 18 (-337305.255, 152039.314, 169788.112) (-337304.271, 152040.022, 169787.739) ( 0.00, 0.00, 0.00) bond (-337864.996, 152287.579, 170037.873) (-337863.973, 152288.054, 170038.378) ( 0.00, 0.00, 0.00) angle (-174.580, 234.879, 24.906) (-174.579, 234.880, 24.907) ( 0.00, 0.00, 0.00) strbnd (723.416, -481.735, -280.404) (723.414, -481.735, -280.404) ( 0.00, 0.00, 0.00) torsion ( 5.050, 8.764, 1.061) ( 5.049, 8.764, 1.061) ( 0.00, 0.00, 0.02) oop ( 0.670, -0.596, 4.538) ( 0.631, -0.367, 3.660) ( 2.60, 13.71, 19.35) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 19 ( -8.122, 13.642, 17.093) ( -8.037, 13.309, 17.539) ( 1.04, 2.44, 2.61) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (155.674, -114.209, -127.884) (155.676, -114.206, -127.884) ( 0.00, 0.00, 0.00) strbnd (-156.310, 148.250, 139.389) (-156.311, 148.248, 139.389) ( 0.00, 0.00, 0.00) torsion ( 0.843, -2.953, 8.945) ( 0.843, -2.953, 8.946) ( 0.00, 0.00, 0.01) oop ( -0.179, 0.871, -1.798) ( -0.101, 0.529, -1.352) ( 1.40, 29.76, 24.77) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 20 (-100.963, -100.620, -130.809) (-100.977, -100.806, -131.127) ( 0.01, 0.18, 0.24) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-97.052, -181.540, -212.505) (-97.050, -181.541, -212.505) ( 0.00, 0.00, 0.00) strbnd ( -5.279, 83.286, 75.463) ( -5.279, 83.287, 75.463) ( 0.00, 0.00, 0.00) torsion ( -6.572, -15.764, 4.905) ( -6.572, -15.764, 4.905) ( 0.00, 0.00, 0.00) oop ( 0.327, 1.933, 2.581) ( 0.308, 1.742, 2.262) ( 0.61, 9.89, 12.35) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 21 (-41.813, -33.051, 4.332) (-41.815, -33.028, 4.452) ( 0.01, 0.07, 2.77) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.039, 1.811, 8.147) ( 2.039, 1.811, 8.147) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -2.401, -1.558, -2.391) ( -2.400, -1.558, -2.391) ( 0.01, 0.00, 0.00) electro ( -1.597, 0.025, 0.201) ( -1.597, 0.025, 0.201) ( 0.00, 0.00, 0.00) 22 (-10.098, 3.325, -0.312) (-10.096, 3.329, -0.311) ( 0.03, 0.13, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( 0.928, 1642.946, 1885.283) ( -6.958, 101.037, -61.113) (731.84, 93.85, 103.24) strbnd (-24.229, -26.954, 58.078) (-24.229, -26.954, 58.078) ( 0.00, 0.00, 0.00) torsion ( -0.979, -0.901, -0.614) ( -0.979, -0.901, -0.614) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (130063.791, -16957.559, -348125.459) (130062.863, -16961.007, -348109.193) ( 0.00, 0.02, 0.00) electro ( 8.278, -1.433, -13.021) ( 8.278, -1.434, -13.021) ( 0.00, 0.01, 0.00) 23 ( 1.924, 0.368, 0.429) ( 1.924, 0.368, 0.439) ( 0.01, 0.00, 0.42) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.04) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.893, -2.380, -0.422) ( 0.893, -2.380, -0.422) ( 0.00, 0.00, 0.00) electro ( 0.004, 0.046, 0.248) ( 0.004, 0.046, 0.248) ( 0.00, 0.00, 0.00) 24 ( -0.475, -0.418, 1.021) ( -0.474, -0.415, 1.021) ( 0.04, 0.14, 0.07) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.14, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.131, 0.017, -0.054) ( -0.131, 0.017, -0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -2.000, -43544.039) ( -0.006, -0.038, -0.007) (99.49, 98.12, 100.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-12.821, 68.523, -5.150) (-12.819, 68.524, -5.147) ( 0.01, 0.00, 0.05) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( 13.377, -42.108, 7.203) ( 13.378, -42.108, 7.203) ( 0.00, 0.00, 0.00) strbnd (-33.588, 119.103, -13.068) (-33.588, 119.104, -13.068) ( 0.00, 0.00, 0.00) torsion ( -0.255, -0.567, 0.360) ( -0.255, -0.567, 0.360) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.656, -7.898, 0.376) ( 7.657, -7.897, 0.376) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.280, -0.070, -0.043) ( -0.279, -0.068, -0.040) ( 0.02, 0.01, 0.01) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.289, 6.612, -7.179) ( 1.289, 6.612, -7.179) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.048, 0.016, 0.099) ( -0.045, 0.018, 0.100) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.05, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.128, 0.544, -0.205) ( -0.128, 0.544, -0.205) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.016, -0.084, -0.148) ( 0.019, -0.082, -0.146) ( 0.00, 0.02, 0.02) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.13, 0.06, 0.01) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.302, -0.428) ( 0.032, 1.302, -0.428) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 17.248, 8.095, 0.063) ( 17.250, 8.096, 0.065) ( 0.01, 0.02, 0.01) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 18.772, 14.411, 2.480) ( 18.772, 14.411, 2.480) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.727, 0.255, -0.344) ( 0.728, 0.256, -0.341) ( 0.09, 0.03, 0.08) bond ( -0.443, -0.386, 0.757) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.828, 1.429, -0.368) ( 1.828, 1.429, -0.368) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 3.302, 8.152, -0.140) ( 3.303, 8.154, -0.138) ( 0.03, 0.03, 0.02) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.19, 0.08) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.308, 9.248, 2.766) ( 8.308, 9.248, 2.766) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.047, -0.014, -0.091) ( 0.049, -0.011, -0.091) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.124, 0.206) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.158, 2.106, -0.071) ( -4.158, 2.106, -0.071) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.043, -0.004, -0.094) ( 0.044, -0.003, -0.091) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.124) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.099, -0.018, 0.301) ( -3.099, -0.018, 0.301) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.089, -0.013, -0.092) ( 0.090, -0.011, -0.089) ( 0.01, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.06, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.740, 0.302, -0.985) ( -1.740, 0.302, -0.985) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-270.502, 219.579, 92.307) (-270.510, 219.598, 92.424) ( 0.00, 0.01, 0.13) bond ( 0.213, 0.288, -0.022) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 31.612, -23.983, -9.264) ( 31.613, -23.983, -9.264) ( 0.00, 0.00, 0.00) strbnd (-303.997, 243.111, 100.832) (-303.999, 243.112, 100.831) ( 0.00, 0.00, 0.00) torsion ( 0.443, -0.193, 1.805) ( 0.443, -0.193, 1.805) ( 0.00, 0.00, 0.01) oop ( -0.104, -0.007, -1.135) ( -0.113, 0.008, -1.017) ( 0.09, 0.01, 10.37) vdw ( 1.026, 0.435, 0.044) ( 1.026, 0.435, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.306, -0.071, 0.048) ( 0.306, -0.071, 0.048) ( 0.00, 0.00, 0.00) 36 ( -1.719, -0.598, -6.896) ( -1.716, -0.597, -6.895) ( 0.22, 0.05, 0.00) bond ( -5.388, 0.685, -0.689) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.713, -1.013, -6.582) ( 0.713, -1.013, -6.582) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.579, 0.107, 0.047) ( 0.579, 0.107, 0.047) ( 0.00, 0.00, 0.00) electro ( 0.326, -0.140, 0.068) ( 0.326, -0.140, 0.068) ( 0.00, 0.00, 0.00) 37 ( -1.393, 1.909, -0.427) ( -1.391, 1.913, -0.425) ( 0.09, 0.18, 0.09) bond ( -2.234, 4.954, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.198, -0.717, 0.130) ( 0.198, -0.717, 0.130) ( 0.00, 0.00, 0.00) electro ( 0.035, -0.297, 0.063) ( 0.035, -0.297, 0.063) ( 0.00, 0.00, 0.00) 38 ( 0.462, 0.942, 7.787) ( 0.464, 0.945, 7.790) ( 0.08, 0.30, 0.04) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.04, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.781, 1.156, 7.612) ( -0.781, 1.156, 7.613) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.320, -0.406, 0.026) ( -0.320, -0.406, 0.026) ( 0.00, 0.00, 0.00) electro ( -0.399, 0.296, -0.065) ( -0.399, 0.296, -0.065) ( 0.00, 0.00, 0.00) 39 (-165.644, 26.335, 83.664) (-165.657, 26.367, 83.885) ( 0.01, 0.12, 0.26) bond ( -3.196, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 81.289, -26.245, -35.552) ( 81.290, -26.245, -35.552) ( 0.00, 0.00, 0.00) strbnd (-247.157, 64.433, 123.341) (-247.158, 64.434, 123.341) ( 0.00, 0.00, 0.00) torsion ( -1.393, 0.054, -3.301) ( -1.393, 0.054, -3.301) ( 0.00, 0.00, 0.00) oop ( -0.677, -0.063, -2.488) ( -0.691, -0.037, -2.267) ( 0.96, 0.17, 8.89) vdw ( 5.264, 0.263, 0.433) ( 5.264, 0.263, 0.433) ( 0.00, 0.00, 0.00) electro ( 0.228, -0.627, 0.068) ( 0.228, -0.627, 0.068) ( 0.00, 0.00, 0.00) not ok 2 # gradients do not validate for molecule ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.023, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle (-14.662, 111.829, 40.659) (-14.662, 111.830, 40.660) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.053, -0.461, 1.419) ( nan, nan, nan) ( nan, nan, nan) oop ( 0.009, -0.077, 0.233) ( 0.006, -0.044, 0.126) ( 0.00, 0.25, 2.51) vdw (-70.349, 96.822, 39.387) (-70.349, 96.823, 39.387) ( 0.00, 0.00, 0.00) electro ( -0.296, -0.154, -0.122) ( -0.296, -0.154, -0.122) ( 0.00, 0.00, 0.00) 3 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-41.661, -41.532, -12.825) ( nan, nan, nan) angle ( 42.747, -128.707, -47.040) ( 42.749, -128.706, -47.041) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.314, -1.727, 4.269) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.035, 0.235, -0.716) ( -0.025, 0.142, -0.414) ( 0.03, 2.18, 21.58) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 4 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -4.729, 2.352, 1.096) ( nan, nan, nan) angle ( 32.748, 19.617, 9.748) ( 32.750, 19.619, 9.748) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -8.355, 28.263, 11.144) ( nan, nan, nan) torsion ( -0.077, 2.290, -1.757) ( -0.077, 2.290, -1.756) ( 0.00, 0.01, 0.07) oop ( 0.016, -1.139, 0.817) ( 0.014, -0.936, 0.690) ( 0.00, 17.87, 10.38) vdw ( -4.069, -2.064, -4.072) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.718, 0.221, 0.305) ( 0.718, 0.221, 0.305) ( 0.00, 0.00, 0.00) 5 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -9.872, 12.326, 6.025) ( nan, nan, nan) angle ( 0.755, -3.999, -1.344) ( 0.756, -3.998, -1.344) ( 0.13, 0.03, 0.01) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.157, 1.340, -3.821) ( nan, nan, nan) ( nan, nan, nan) oop ( 0.075, -0.322, 0.909) ( 0.062, -0.268, 0.759) ( 0.09, 1.73, 13.71) vdw ( 68.303, -93.893, -38.208) ( 68.303, -93.892, -38.208) ( 0.00, 0.00, 0.00) electro ( 0.520, 0.025, -0.117) ( 0.520, 0.025, -0.117) ( 0.00, 0.00, 0.00) 6 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( 0.644, 0.809, 0.190) ( 0.644, 0.810, 0.190) ( 0.01, 0.07, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.034, 0.205, -0.333) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.028, 0.094, -0.264) ( -0.023, 0.079, -0.222) ( 0.01, 0.14, 1.12) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 7 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -8.008, 7.206, 10.304) ( nan, nan, nan) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -nan, -nan, -nan) ( -5.964, 1.001, 0.741) ( nan, nan, nan) torsion ( -2.494, -12.802, 5.506) ( -2.494, -12.801, 5.507) ( 0.00, 0.00, 0.00) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -0.870, 5.412, -2.831) ( nan, nan, nan) ( nan, nan, nan) electro ( -1.776, -0.182, 0.133) ( -1.776, -0.182, 0.133) ( 0.00, 0.00, 0.00) 8 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 7.911, 3.158, 6.291) ( nan, nan, nan) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( -0.173, -3.227, -7.635) ( nan, nan, nan) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.280, -5.392, 2.002) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.168, -0.919, 0.189) ( 0.168, -0.919, 0.189) ( 0.00, 0.00, 0.00) 9 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 6.678, -9.430, -17.808) ( nan, nan, nan) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -nan, -nan, -nan) ( -3.032, 4.056, 7.810) ( nan, nan, nan) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.301, -5.050, 11.870) ( nan, nan, nan) ( nan, nan, nan) electro ( -1.462, -0.121, -1.157) ( -1.462, -0.121, -1.157) ( 0.00, 0.00, 0.00) 10 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 9.701, 23.924, -3.884) ( nan, nan, nan) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd (179769313486231570814527423731704356798070567525844996598917476803157260780028538760589558632766878171540458953514382464234321326889464182768467546703537516986049910576551282076245490090389328944075868508455133942304583236903222948165808559332123348274797826204144723168738177180919299881250404026184124858368.000, 2.919, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, 0.000, 0.000) ( nan, nan, nan) ( nan, nan, nan) vdw ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.000, 0.000, 0.000) ( nan, nan, nan) ( nan, nan, nan) 11 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( 3.756, 7.391, 11.509) ( nan, nan, nan) ( nan, nan, nan) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.370, -1.362, -4.374) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.001, 0.002, 0.013) ( nan, nan, nan) ( nan, nan, nan) vdw ( -0.016, -4.278, -1.767) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.998, -0.086, -0.731) ( 0.998, -0.086, -0.731) ( 0.00, 0.00, 0.00) 12 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -6.957, 10.853, -2.041) ( nan, nan, nan) angle ( 2.693, -20.787, 1.962) ( nan, nan, nan) ( nan, nan, nan) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.120, 0.664, 2.828) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.006, 0.009, 0.057) ( nan, nan, nan) ( nan, nan, nan) vdw ( -1.680, -2.461, 0.754) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.074, 0.037, 0.059) ( 0.074, 0.037, 0.059) ( 0.00, 0.00, 0.00) 13 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.607, 7.052, -1.141) ( nan, nan, nan) angle ( 7.373, -3.731, 1.880) ( nan, nan, nan) ( nan, nan, nan) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.093, 0.257, 2.277) ( nan, nan, nan) ( nan, nan, nan) oop ( 0.029, -0.051, -0.339) ( nan, nan, nan) ( nan, nan, nan) vdw (-11.108, 9.890, 1.556) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.374, -0.013, -0.410) ( -0.374, -0.013, -0.410) ( 0.00, 0.00, 0.00) 14 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( 0.395, 2.688, -0.891) ( nan, nan, nan) ( nan, nan, nan) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.703, 0.018, 2.776) ( nan, nan, nan) ( nan, nan, nan) oop ( 0.080, 0.021, 0.814) ( nan, nan, nan) ( nan, nan, nan) vdw ( 2.605, 2.442, 0.387) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.086, -0.096, -0.124) ( 0.086, -0.096, -0.124) ( 0.00, 0.00, 0.00) 15 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 11.066, 5.923, -3.067) ( nan, nan, nan) angle ( -2.342, -16.541, -0.598) ( nan, nan, nan) ( nan, nan, nan) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.722, -0.213, -2.734) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.259, 0.030, -2.078) ( nan, nan, nan) ( nan, nan, nan) vdw ( 0.371, 9.261, 0.830) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.010, -0.006, 0.071) ( 0.010, -0.006, 0.071) ( 0.00, 0.00, 0.00) 16 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 14.458, -16.398, -3.890) ( nan, nan, nan) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( -nan, -nan, -nan) ( 6.693, 8.479, -0.639) ( nan, nan, nan) torsion ( 0.251, -0.127, 1.896) ( 0.251, -0.127, 1.897) ( 0.00, 0.00, 0.07) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw ( -9.997, 5.440, 2.758) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.095, 0.086, -0.277) ( -0.095, nan, nan) ( 0.00, nan, nan) 17 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 11.949, 13.628, 0.244) ( nan, nan, nan) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( -nan, -nan, -nan) ( 0.726, -3.330, -0.300) ( nan, nan, nan) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.505, -6.049, 0.935) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.079, -0.031, -0.125) ( -0.079, nan, nan) ( 0.00, nan, nan) 18 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.714, 10.021, 1.464) ( nan, nan, nan) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( -nan, -nan, -nan) ( 1.201, -0.848, -0.145) ( nan, nan, nan) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.485, -11.808, -0.892) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.077, 0.206, -0.038) ( -0.077, nan, nan) ( 0.00, nan, nan) 19 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.434, 12.614, 1.190) ( nan, nan, nan) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -nan, -nan, -nan) ( -0.939, -6.206, -0.494) ( nan, nan, nan) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.138, -8.532, -1.967) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.175, -0.113, -0.050) ( -0.175, nan, nan) ( 0.00, nan, nan) 20 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-23.023, 1.541, 2.475) ( nan, nan, nan) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -nan, -nan, -nan) ( -4.097, 7.781, 0.817) ( nan, nan, nan) torsion ( 0.056, 0.135, -0.032) ( 0.056, 0.135, -0.031) ( 0.00, 0.00, 0.00) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.200, -7.075, -2.089) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.200, -0.091, -0.063) ( -0.200, nan, nan) ( 0.00, nan, nan) 21 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 7.507, -21.565, 13.286) ( nan, nan, nan) angle (-12.770, 13.515, -23.280) ( nan, nan, nan) ( nan, nan, nan) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.070, -0.651, 1.973) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) vdw ( -0.614, 2.348, -0.997) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.130, 0.047, 0.197) ( -0.130, 0.047, 0.197) ( 0.00, 0.00, 0.00) 22 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 10.850, -2.774, -8.090) ( nan, nan, nan) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( -nan, -nan, -nan) ( 0.507, -2.141, 2.315) ( nan, nan, nan) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.925, 2.240, 0.740) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -9.858, -5.246, 2.255) ( nan, nan, nan) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( -nan, -nan, -nan) ( 0.607, -3.803, 1.722) ( nan, nan, nan) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.979, 7.062, -4.133) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.862, -18.505, 3.887) ( nan, nan, nan) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd ( -nan, -nan, -nan) (-10.527, -2.635, 0.562) ( nan, nan, nan) torsion ( -0.901, -0.982, 1.912) ( -0.901, -0.982, 1.912) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.059, -4.716, 0.946) ( nan, nan, nan) ( nan, nan, nan) electro ( 1.113, 0.239, 0.375) ( 1.113, nan, nan) ( 0.00, nan, nan) 25 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.866, 12.279, -0.920) ( nan, nan, nan) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -nan, -nan, -nan) ( -1.115, -2.631, -0.166) ( nan, nan, nan) torsion ( -0.677, -1.296, 41.526) ( 0.191, -0.370, -2.528) (58.72, 71.42, 106.09) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-8636.104, -365.711, -5697.578) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-3653235.177, -421823.559, -214211.853) ( nan, nan, nan) angle (-42.456, 36.410, -9.245) (-42.454, 36.412, -9.245) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (839.661, 195.013, 69.949) ( nan, nan, nan) torsion ( 0.443, -2.585, -5.072) ( 0.443, -2.585, -5.072) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.533, -1.375, 0.272) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.854, -0.039, 0.181) ( 0.854, nan, nan) ( 0.00, nan, nan) 27 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.239, 14.727, 1.080) ( nan, nan, nan) angle (-19.606, -32.229, -1.250) (-19.604, -32.227, -1.249) ( 0.01, 0.01, 0.15) strbnd ( -nan, -nan, -nan) (-141.503, -156.571, -25.158) ( nan, nan, nan) torsion ( 1.224, -4.573, -5.280) ( 1.224, -4.573, -5.280) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.577, 1.387, 1.663) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -2.949, -11.136, 2.768) ( nan, nan, nan) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( -nan, -nan, -nan) ( 1.932, -1.383, -4.722) ( nan, nan, nan) torsion ( -0.771, 1.024, 0.912) ( -0.771, 1.024, 0.912) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.690, -1.580, 0.134) ( nan, nan, nan) ( nan, nan, nan) electro ( 2.545, 0.437, -0.598) ( 2.545, nan, nan) ( 0.00, nan, nan) 29 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -3.264, 7.254, 5.609) ( nan, nan, nan) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -nan, -nan, -nan) ( -1.075, 1.910, 2.578) ( nan, nan, nan) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.929, -0.357, -3.198) ( nan, nan, nan) ( nan, nan, nan) electro ( 0.035, 0.168, 0.358) ( 0.035, nan, nan) ( 0.00, nan, nan) 30 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.269, -3.807, 6.047) ( nan, nan, nan) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -nan, -nan, -nan) ( -1.469, 0.549, -3.071) ( nan, nan, nan) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.955, -1.147, -6.768) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.596, -0.264, -1.024) ( -0.596, nan, nan) ( 0.00, nan, nan) 31 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.058, 0.330, -0.546) ( nan, nan, nan) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -nan, -nan, -nan) ( -0.372, -0.811, 1.064) ( nan, nan, nan) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.656, 3.016, -1.102) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.596, -0.139, 0.416) ( -0.596, nan, nan) ( 0.00, nan, nan) 32 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (19893323.255, 1536790.034, -1968819.482) ( nan, nan, nan) angle ( -1.231, 25.290, 7.298) ( -1.231, 25.290, 7.298) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-239.866, -98.907, -56.559) ( nan, nan, nan) torsion ( 0.016, -0.007, 0.158) ( 0.016, -0.007, 0.158) ( 0.00, 0.00, 0.00) oop ( -0.128, -1.339, -2.337) ( -0.011, -1.362, -1.177) ( 1.49, 1.77, 49.63) vdw (3519.075, -1640.922, 10693.407) ( nan, nan, nan) ( nan, nan, nan) electro ( -0.749, 0.356, 10.832) ( -0.749, nan, nan) ( 0.00, nan, nan) 33 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (8512543.336, 1885964.601, -26888.096) ( nan, nan, nan) angle (14574896.822, 14574885.731, 14574934.208) ( 8.715, -2.376, 46.102) (100.00, 100.00, 100.00) strbnd ( -nan, -nan, -nan) (-197.662, -49.681, -109.807) ( nan, nan, nan) torsion ( -0.049, 0.334, -0.161) ( -0.049, 0.334, -0.161) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -35902.845, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) 34 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 13.745, 3.046, -11.261) ( nan, nan, nan) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -nan, -nan, -nan) ( -0.868, -0.658, 2.046) ( nan, nan, nan) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -1.205, nan, nan) ( nan, nan, nan) 35 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 1.259, nan, nan) ( nan, nan, nan) 36 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (247.960, -680.444, -265.885) ( nan, nan, nan) angle (-41.421, -14.044, -2.688) (-41.421, -14.044, -2.688) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.029, 0.181, -0.490) ( -0.029, 0.181, -0.490) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 1.515, nan, nan) ( nan, nan, nan) 37 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.064, -1.702, -0.491) ( nan, nan, nan) angle (-22.094, 12.537, 4.400) (-22.093, 12.537, 4.400) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-12.470, -15.535, -4.480) ( nan, nan, nan) torsion ( 0.132, -0.811, 2.525) ( 0.132, -0.811, 2.526) ( 0.00, 0.00, 0.01) oop ( 0.018, -0.118, 0.369) ( 0.012, -0.059, 0.178) ( 0.01, 0.70, 7.04) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -1.110, nan, nan) ( nan, nan, nan) 38 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.609, 1.156, 0.432) ( nan, nan, nan) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 0.292, -0.874, -0.249) ( nan, nan, nan) torsion ( -0.037, 0.265, -0.764) ( -0.037, 0.265, -0.764) ( 0.00, 0.00, 0.02) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.526, nan, nan) ( nan, nan, nan) 39 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.162, 1.769, 0.453) ( nan, nan, nan) angle ( -0.590, 0.342, 0.174) ( -0.589, 0.343, 0.174) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.082, 0.252, -0.775) ( -0.082, 0.252, -0.775) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.032, nan, nan) ( nan, nan, nan) 40 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.251, -2.065, -1.846) ( nan, nan, nan) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -0.245, -0.553, -0.380) ( nan, nan, nan) torsion ( 1.040, -3.531, 4.654) ( 1.040, -3.531, 4.654) ( 0.01, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.969, nan, nan) ( nan, nan, nan) 41 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.748, -1.006, 0.287) ( nan, nan, nan) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( -nan, -nan, -nan) ( 0.646, 0.352, -0.007) ( nan, nan, nan) torsion ( 0.200, -0.351, -2.450) ( 0.200, -0.351, -2.449) ( 0.00, 0.00, 0.02) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.524, nan, nan) ( nan, nan, nan) 42 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.372, 0.918, 0.310) ( nan, nan, nan) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( -1.480, 0.664, 0.304) ( nan, nan, nan) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.456, nan, nan) ( nan, nan, nan) 43 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.873, 0.804, -0.109) ( nan, nan, nan) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -nan, -nan, -nan) ( -1.440, -0.145, 0.136) ( nan, nan, nan) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.367, nan, nan) ( nan, nan, nan) 44 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.202, 1.625, 0.146) ( nan, nan, nan) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -0.299, -0.281, 0.005) ( nan, nan, nan) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.152, nan, nan) ( nan, nan, nan) 45 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -2.024, 1.474, 0.312) ( nan, nan, nan) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( -nan, -nan, -nan) ( 0.669, 0.039, -0.071) ( nan, nan, nan) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.013, nan, nan) ( nan, nan, nan) 46 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.545, -0.547, 0.145) ( nan, nan, nan) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) ( 2.263, 1.431, -0.188) ( nan, nan, nan) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.508, nan, nan) ( nan, nan, nan) 47 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 2.066, 0.651, 4.280) ( nan, nan, nan) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -nan, -nan, -nan) ( -1.004, -2.559, -2.464) ( nan, nan, nan) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 48 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -1.342, -0.661, -0.174) ( nan, nan, nan) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -nan, -nan, -nan) ( -0.569, -0.838, -0.623) ( nan, nan, nan) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 49 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.186, 0.025, -0.682) ( nan, nan, nan) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( -nan, -nan, -nan) ( 0.611, -0.262, -0.310) ( nan, nan, nan) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 50 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.403, -2.468, 0.627) ( nan, nan, nan) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( -nan, -nan, -nan) ( 0.314, 1.208, -0.817) ( nan, nan, nan) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 51 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.717, -0.297, -0.824) ( nan, nan, nan) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( -0.047, -0.589, -0.422) ( nan, nan, nan) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 52 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 1.134, -2.428, 0.852) ( nan, nan, nan) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -nan, -nan, -nan) ( -1.209, 1.211, -0.450) ( nan, nan, nan) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 53 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.341, -0.134, -0.567) ( nan, nan, nan) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -nan, -nan, -nan) ( -0.362, -0.327, 0.331) ( nan, nan, nan) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 54 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.044, 0.449, -1.019) ( nan, nan, nan) angle ( 30.522, 6.154, 4.032) ( 30.523, 6.155, 4.032) ( 0.00, 0.01, 0.00) strbnd ( -nan, -nan, -nan) (-253.967, -31.776, -27.725) ( nan, nan, nan) torsion ( 0.196, -1.160, -0.502) ( 0.196, -1.160, -0.502) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 55 ( -1.120, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (2086318.311, -1219928.101, -178715.630) ( nan, nan, nan) angle ( 15.887, 26.176, 6.790) ( 15.887, 26.176, 6.790) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) (-48.392, -20.124, -17.704) ( nan, nan, nan) torsion ( -0.003, -0.020, 0.103) ( -0.003, -0.020, 0.103) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 56 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-3149949.281, -22212.357, -478765.196) ( nan, nan, nan) angle ( -8.617, -44.370, 58.754) ( -8.617, -44.371, 58.754) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 74.815, 56.122, -64.896) ( nan, nan, nan) torsion ( -0.107, 0.538, 0.679) ( -0.107, 0.538, 0.679) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 57 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-3162515.936, 39168.544, 18110.187) ( nan, nan, nan) angle ( -0.982, -57.216, -47.664) ( -0.982, -57.217, -47.664) ( 0.00, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( 65.811, 71.256, 60.278) ( nan, nan, nan) torsion ( 0.000, 0.658, -1.420) ( 0.000, 0.658, -1.420) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 58 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.040, -1.499, 1.930) ( nan, nan, nan) angle ( 30.134, 3.489, 3.336) ( nan, nan, nan) ( nan, nan, nan) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( 0.530, -1.174, -0.901) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 59 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.250, 2.247, -2.451) ( nan, nan, nan) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -nan, -nan, -nan) ( -0.193, -0.135, 1.231) ( nan, nan, nan) torsion ( -0.124, 1.272, 1.154) ( -0.124, 1.272, 1.154) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 60 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.260, 1.746, 3.033) ( nan, nan, nan) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -nan, -nan, -nan) ( -0.199, -0.015, -1.540) ( nan, nan, nan) torsion ( -1.291, 1.973, -1.025) ( -1.291, 1.973, -1.025) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 61 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.133, -2.001, 0.581) ( nan, nan, nan) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -nan, -nan, -nan) ( -0.121, -0.013, 0.295) ( nan, nan, nan) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 62 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( -0.580, 1.891, -0.905) ( nan, nan, nan) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -nan, -nan, -nan) ( -0.325, 0.488, 0.279) ( nan, nan, nan) torsion ( 1.285, 0.807, 0.863) ( 1.285, 0.807, 0.863) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 63 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( 0.610, 0.315, 1.636) ( nan, nan, nan) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -nan, -nan, -nan) ( -0.282, 0.382, 0.365) ( nan, nan, nan) torsion ( 0.447, 0.962, -0.352) ( 0.447, 0.962, -0.352) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.000, 0.000, 0.000) ( nan, nan, nan) 64 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) strbnd ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) torsion ( -0.000, -0.000, -0.000) ( nan, nan, nan) ( nan, nan, nan) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( 0.322, nan, nan) ( nan, nan, nan) 65 ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) (-17.080, -2.760, 0.384) ( nan, nan, nan) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( -nan, -nan, -nan) ( 0.390, 0.135, -0.958) ( nan, nan, nan) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) electro ( -nan, -nan, -nan) ( -0.039, nan, nan) ( nan, nan, nan) not ok 14 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.263, -0.104, -0.104) ( 0.000, 0.000, 0.000) ( 6.94, 1.08, 1.08) vdw (45281.700, -55624.657, 9285.265) (45282.778, -55622.992, 9284.911) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-25.588, 72.104, -11.759) (-25.588, 72.105, -11.756) ( 0.00, 0.00, 0.02) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( -5.814, 15.760, -6.120) ( -5.813, 15.761, -6.120) ( 0.00, 0.00, 0.00) strbnd (-21.412, 52.683, -15.285) (-21.412, 52.682, -15.285) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 6.117, 69.596, 50.317) ( 6.118, 69.598, 50.319) ( 0.01, 0.00, 0.00) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 8.675, 19.491, 16.603) ( 8.675, 19.491, 16.603) ( 0.00, 0.00, 0.00) strbnd ( 3.440, 44.297, 39.043) ( 3.440, 44.297, 39.043) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-697193460.628, -697188757.387, -697179110.174) (-13282.745, -8579.270, 1068.343) (100.00, 100.00, 100.00) bond (-12436.585, -8097.630, 921.779) (-12436.451, -8097.544, 921.827) ( 0.00, 0.00, 0.01) angle (-200.355, -139.342, 11.086) (-200.355, -139.341, 11.087) ( 0.00, 0.00, 0.01) strbnd (-649.173, -320.195, 179.819) (-649.171, -320.193, 179.820) ( 0.00, 0.00, 0.00) torsion ( -3.463, -1.171, 4.349) ( -3.463, -1.171, 4.349) ( 0.00, 0.00, 0.00) oop ( 8.003, 5.821, 3.296) ( 7.456, 5.555, 3.468) ( 6.83, 4.58, 5.19) vdw ( -0.760, -26.577, -52.208) ( -0.760, -26.576, -52.208) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 (-126.933, -79.151, 34.587) (-128.597, -78.326, 34.299) ( 1.31, 1.04, 0.83) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle (-76.743, 16.597, 20.775) (-76.742, 16.598, 20.776) ( 0.00, 0.01, 0.01) strbnd (-58.100, -46.617, -0.994) (-58.099, -46.616, -0.994) ( 0.00, 0.00, 0.09) torsion ( -6.580, 5.764, -5.228) ( -6.579, 5.764, -5.227) ( 0.01, 0.01, 0.00) oop ( 10.778, -6.516, 3.880) ( 9.111, -5.699, 3.586) (15.47, 12.55, 7.58) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 47.532, -45.324, 42.343) ( 47.537, -45.318, 42.350) ( 0.01, 0.01, 0.02) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.405, 10.447, 17.819) ( 3.405, 10.447, 17.819) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (6256.299, 7508.350, 243.700) (6257.687, 7509.326, 243.290) ( 0.02, 0.01, 0.17) bond (5780.748, 7360.672, 411.495) (5780.798, 7360.742, 411.514) ( 0.00, 0.00, 0.00) angle (151.313, 11.701, -66.920) (151.314, 11.703, -66.919) ( 0.00, 0.01, 0.00) strbnd (339.820, 167.827, -94.782) (339.822, 167.828, -94.780) ( 0.00, 0.00, 0.00) torsion ( -6.854, -2.380, 3.334) ( -6.854, -2.379, 3.334) ( 0.00, 0.01, 0.00) oop ( -5.172, -15.452, -6.263) ( -3.836, -14.550, -6.694) (25.84, 5.84, 6.89) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-117.444, -71.716, -83.187) (-118.026, -72.526, -82.955) ( 0.50, 1.13, 0.28) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle (-30.698, -50.059, -0.649) (-30.697, -50.057, -0.648) ( 0.00, 0.00, 0.08) strbnd (-72.499, -30.226, -37.037) (-72.498, -30.225, -37.036) ( 0.00, 0.00, 0.00) torsion ( -2.336, -5.962, -3.515) ( -2.335, -5.962, -3.515) ( 0.01, 0.01, 0.00) oop ( 4.250, 10.821, 6.393) ( 3.661, 10.006, 6.617) (13.86, 7.53, 3.51) vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 (-19.157, -119.449, 75.439) (-19.654, -119.710, 75.444) ( 2.60, 0.22, 0.01) bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle (-24.865, -32.012, 0.078) (-24.864, -32.011, 0.079) ( 0.00, 0.00, 0.01) strbnd (-22.118, -60.880, 45.305) (-22.117, -60.879, 45.306) ( 0.00, 0.00, 0.00) torsion ( -1.300, -8.125, 0.014) ( -1.300, -8.125, 0.014) ( 0.03, 0.00, 0.00) oop ( -3.068, 7.723, 0.002) ( -3.570, 7.456, 0.001) (16.36, 3.46, 0.00) vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-68.742, 41.419, 0.137) (-68.733, 41.423, 0.144) ( 0.01, 0.01, 0.09) bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (1351.065, 6065.944, 7110.403) ( 64.431, -996.381, 0.000) (95.23, 116.43, 100.00) torsion ( -2.557, 0.043, -1.063) ( -2.557, 0.043, -1.063) ( 0.00, 0.00, 0.00) oop ( -0.397, 1.508, 0.000) ( -0.325, 1.340, 0.000) ( 2.86, 11.12, 0.00) vdw ( -1.120, -2.000, -3823.111) ( 0.467, 92.918, 0.002) (141.72, 4745.92, 100.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 39.123, -47.148, -51.896) ( 39.130, -47.139, -51.890) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.600, -3.007, 3.875) ( 14.600, -3.007, 3.875) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-52.147, 49.856, 28.958) (-52.139, 49.860, 28.965) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.015, 2.922, -1.127) ( -0.015, 2.922, -1.126) ( 0.00, 0.02, 0.03) oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -8.005, -8.808, 5.544) ( -8.005, -8.808, 5.544) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (254983.995, 1505420.196, 200483.653) (254986.658, 1505425.270, 200486.585) ( 0.00, 0.00, 0.00) bond (254909.693, 1504296.294, 200574.969) (254910.610, 1504299.298, 200575.863) ( 0.00, 0.00, 0.00) angle ( 6.067, 176.958, -50.352) ( 6.068, 176.959, -50.351) ( 0.01, 0.00, 0.00) strbnd ( 82.073, 973.068, -38.620) ( 82.075, 973.068, -38.619) ( 0.00, 0.00, 0.00) torsion ( 9.197, -2.642, 6.691) ( 9.197, -2.641, 6.692) ( 0.00, 0.01, 0.00) oop (-13.904, -12.670, -14.509) (-12.160, -10.602, -12.473) (12.54, 16.32, 14.03) vdw ( -9.132, -10.811, 5.473) ( -9.131, -10.811, 5.473) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 83.576, -385.523, -20.805) ( 84.024, -386.352, -20.754) ( 0.54, 0.21, 0.24) bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 16.826, -74.715, 18.262) ( 16.827, -74.713, 18.263) ( 0.01, 0.00, 0.01) strbnd ( 49.780, -318.128, 11.113) ( 49.781, -318.128, 11.114) ( 0.00, 0.00, 0.01) torsion ( 9.582, -5.440, -3.825) ( 9.582, -5.440, -3.825) ( 0.00, 0.01, 0.01) oop ( -9.004, 9.337, 1.998) ( -8.563, 8.504, 2.041) ( 4.91, 8.91, 2.18) vdw ( 8.906, -11.152, -5.088) ( 8.906, -11.152, -5.088) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 39.153, 47.190, -51.875) ( 39.160, 47.195, -51.869) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.629, 3.063, 3.896) ( 14.629, 3.063, 3.896) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (5682.837, 315.027, 218.544) (5686.101, 314.387, 218.594) ( 0.06, 0.20, 0.02) bond (5247.509, 40.743, 338.518) (5247.577, 40.755, 338.532) ( 0.00, 0.03, 0.00) angle (121.108, 122.964, -80.580) (121.109, 122.965, -80.579) ( 0.00, 0.00, 0.00) strbnd (344.505, 151.271, -53.282) (344.506, 151.272, -53.281) ( 0.00, 0.00, 0.00) torsion ( -2.839, -7.944, 4.611) ( -2.839, -7.944, 4.611) ( 0.01, 0.00, 0.00) oop (-18.514, 7.953, -2.550) (-15.319, 7.299, -2.517) (17.25, 8.22, 1.32) vdw ( -8.933, 0.040, 11.827) ( -8.933, 0.040, 11.827) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 53.104, 42.488, -47.585) ( 53.108, 42.495, -47.577) ( 0.01, 0.02, 0.02) bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 6.648, -2.551, -0.016) ( 6.649, -2.550, -0.016) ( 0.01, 0.01, 0.00) oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -9.287, 20.497, -3.443) ( -9.287, 20.497, -3.442) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -8.305, -75.893, 23.905) ( -8.302, -75.887, 23.910) ( 0.04, 0.01, 0.02) bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.916, -5.072, 8.671) ( 10.916, -5.072, 8.672) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-25.837, -5.194, -74.690) (-25.829, -5.190, -74.684) ( 0.03, 0.07, 0.01) bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw (-10.591, 14.028, -3.869) (-10.591, 14.028, -3.869) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-46.284, -50.596, 39.527) (-46.276, -50.590, 39.534) ( 0.02, 0.01, 0.02) bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -2.143, 5.175, 15.004) ( -2.143, 5.175, 15.004) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 50.979, 40.171, 46.200) ( 50.982, 40.179, 46.206) ( 0.01, 0.02, 0.01) bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -4.783, 15.648, 2.073) ( -4.783, 15.648, 2.073) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-83.840, -76.332, -0.209) (-83.831, -76.329, -0.203) ( 0.01, 0.00, 0.14) bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) vdw (-24.951, -29.811, -0.203) (-24.951, -29.810, -0.203) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 25.206, -10.306, -74.954) ( 25.211, -10.303, -74.948) ( 0.02, 0.03, 0.01) bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 9.972, 8.915, -4.133) ( 9.973, 8.915, -4.133) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 (-115400.761, 1708479.068, -0.980) (-115400.598, 1708484.064, -0.055) ( 0.00, 0.00, 90.75) bond (-115615.207, 1707374.339, -0.924) (-115614.273, 1707377.659, 0.000) ( 0.00, 0.00, 85.39) angle ( 48.724, 155.077, -0.000) ( 48.726, 155.078, -0.000) ( 0.00, 0.00, 0.00) strbnd (146.691, 986.335, -0.001) (146.693, 986.335, -0.000) ( 0.00, 0.00, 0.00) torsion ( -9.365, -8.797, 0.000) ( -9.365, -8.797, 0.000) ( 0.00, 0.00, 0.00) oop ( 16.467, -18.793, -0.000) ( 15.693, -17.118, 0.000) ( 4.70, 8.91, 0.00) vdw ( 11.929, -9.093, -0.055) ( 11.929, -9.093, -0.055) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-60.437, -1.673, -43.468) (-61.943, -1.503, -43.459) ( 2.49, 10.18, 0.02) bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle (-40.510, 0.020, -0.024) (-40.509, 0.022, -0.022) ( 0.00, 0.00, 0.00) strbnd (-39.348, -3.999, 2.506) (-39.348, -3.998, 2.507) ( 0.00, 0.03, 0.05) torsion (-10.459, 9.366, 0.006) (-10.458, 9.367, 0.006) ( 0.01, 0.00, 0.00) oop ( 7.654, -7.097, 0.005) ( 6.146, -6.933, 0.005) (19.70, 2.31, 0.00) vdw ( -8.933, 0.040, -11.827) ( -8.933, 0.040, -11.827) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -8.259, 75.930, 23.921) ( -8.256, 75.939, 23.927) ( 0.04, 0.01, 0.02) bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.962, 5.124, 8.688) ( 10.962, 5.124, 8.688) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-24.935, -9.688, 74.890) (-24.927, -9.684, 74.899) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -9.689, 9.533, 4.084) ( -9.689, 9.533, 4.084) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 83.169, -82.962, -0.049) ( 83.176, -82.959, -0.043) ( 0.01, 0.00, 0.03) bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 24.295, -36.441, -0.043) ( 24.295, -36.440, -0.043) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-52.210, 38.591, -47.312) (-52.205, 38.599, -47.304) ( 0.01, 0.02, 0.02) bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.560, 14.068, -3.172) ( 3.560, 14.068, -3.171) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-52.261, 38.557, 47.310) (-52.255, 38.564, 47.316) ( 0.01, 0.02, 0.01) bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.510, 14.033, 3.183) ( 3.510, 14.034, 3.183) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-37.619, 0.014, 70.697) (-37.617, 0.021, 70.704) ( 0.01, 0.01, 0.01) bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( -1.120, -2.000, -203.912) ( 0.118, 33256.107, 83719.591) (110.56, 1662905.35, 41156.71) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (133.553, -188.295, 76.413) (133.387, -188.620, 77.065) ( 0.12, 0.17, 0.85) bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -4.403, 3.535, -3.084) ( -4.402, 3.536, -3.083) ( 0.03, 0.03, 0.05) strbnd (167.960, -167.787, 106.457) (167.961, -167.785, 106.458) ( 0.00, 0.00, 0.00) torsion ( 1.668, 1.383, 5.717) ( 1.668, 1.383, 5.718) ( 0.02, 0.03, 0.00) oop ( 1.284, 1.026, -2.451) ( 1.113, 0.693, -1.807) (13.27, 32.43, 26.30) vdw ( 2.799, -14.315, -3.342) ( 2.799, -14.314, -3.341) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-56.697, -21.095, 53.285) (-56.691, -21.090, 53.291) ( 0.01, 0.02, 0.01) bond (-35.755, -12.137, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -7.280, 8.343, 0.015) ( -7.280, 8.343, 0.016) ( 0.01, 0.00, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 6.334, -4.885, 9.156) ( 6.334, -4.885, 9.157) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 25.100, -10.839, 74.847) ( 25.106, -10.835, 74.856) ( 0.02, 0.03, 0.01) bond ( 7.487, -14.579, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 9.867, 8.383, 4.041) ( 9.868, 8.383, 4.041) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-54.937, -35.554, -24.169) (-54.929, -35.547, -24.164) ( 0.02, 0.02, 0.02) bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.02) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.189, 3.527, -14.048) ( -3.189, 3.527, -14.048) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 3.460, 53.484, 17.134) ( 3.465, 53.489, 17.139) ( 0.16, 0.01, 0.02) bond (-12.453, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.157, 8.708, -10.852) ( -5.157, 8.708, -10.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 47.280, -52.198, -38.611) ( 47.285, -52.192, -38.606) ( 0.01, 0.01, 0.01) bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.02) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.152, 3.573, -14.076) ( 3.153, 3.573, -14.075) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 22.469, 84.363, -6.684) ( 22.474, 84.372, -6.677) ( 0.02, 0.01, 0.10) bond ( 14.576, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 14.669, 9.576, 6.420) ( 14.670, 9.576, 6.420) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-11.444, 3.963, 2.124) (-11.444, 3.963, 2.124) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 (191.075, -23.239, -7.144) (191.460, -23.545, -6.864) ( 0.20, 1.31, 3.92) bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -9.069, 4.417, -1.699) ( -9.068, 4.419, -1.698) ( 0.01, 0.03, 0.08) strbnd (200.283, -85.873, 28.827) (200.283, -85.872, 28.828) ( 0.00, 0.00, 0.01) torsion ( 4.938, 9.056, -17.737) ( 4.938, 9.056, -17.737) ( 0.01, 0.00, 0.00) oop ( -1.366, 0.754, -0.380) ( -0.984, 0.441, -0.107) (27.96, 23.61, 10.40) vdw ( 10.868, 5.151, -8.660) ( 10.868, 5.151, -8.660) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 15.841, -78.910, -24.691) ( 15.846, -78.905, -24.684) ( 0.03, 0.01, 0.03) bond ( 14.575, -43.265, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 8.598, -3.281, -0.018) ( 8.598, -3.281, -0.018) ( 0.01, 0.01, 0.00) oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-12.000, -4.791, -9.446) (-12.000, -4.791, -9.445) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-38.648, -47.202, 51.939) (-38.643, -47.193, 51.943) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.112, -3.061, -3.822) (-14.112, -3.061, -3.822) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-301882.371, 536295.576, 123168.316) (-301882.983, 536296.998, 123168.403) ( 0.00, 0.00, 0.00) bond (-301377.105, 535660.918, 123247.205) (-301376.371, 535662.285, 123247.697) ( 0.00, 0.00, 0.00) angle (-44.463, 90.666, 15.562) (-44.463, 90.666, 15.564) ( 0.00, 0.00, 0.01) strbnd (-492.150, 547.684, -94.035) (-492.150, 547.684, -94.033) ( 0.00, 0.00, 0.00) torsion ( 12.965, -3.412, 13.920) ( 12.965, -3.412, 13.921) ( 0.00, 0.00, 0.00) oop ( 9.501, -0.300, -2.527) ( 8.153, -0.246, -2.937) (14.18, 1.60, 16.21) vdw ( 8.882, 0.020, -11.808) ( 8.882, 0.020, -11.808) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 83.354, -385.209, 20.826) ( 83.802, -386.038, 20.791) ( 0.54, 0.22, 0.17) bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 16.826, -74.715, -18.265) ( 16.827, -74.713, -18.263) ( 0.01, 0.00, 0.01) strbnd ( 49.780, -318.128, -11.115) ( 49.781, -318.128, -11.114) ( 0.00, 0.00, 0.01) torsion ( 9.582, -5.440, 3.824) ( 9.582, -5.440, 3.825) ( 0.00, 0.01, 0.01) oop ( -9.004, 9.337, -1.998) ( -8.563, 8.504, -2.041) ( 4.91, 8.91, 2.17) vdw ( 8.683, -10.838, 5.124) ( 8.684, -10.838, 5.124) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-60.744, 34.822, -13.650) (-60.735, 34.826, -13.646) ( 0.01, 0.01, 0.03) bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.02) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.016, 4.755, 4.092) ( -0.016, 4.756, 4.093) ( 0.00, 0.01, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -8.994, -7.152, -4.639) ( -8.994, -7.152, -4.639) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 (144.422, -297.457, -316.088) (145.847, -296.904, -316.071) ( 0.99, 0.19, 0.01) bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 61.290, -62.024, -138.435) ( 61.290, -62.023, -138.432) ( 0.00, 0.00, 0.00) strbnd (107.929, -180.375, -163.670) (107.929, -180.374, -163.669) ( 0.00, 0.00, 0.00) torsion (-11.751, -5.406, -1.506) (-11.751, -5.406, -1.505) ( 0.00, 0.01, 0.02) oop ( -9.292, -1.288, 3.660) ( -7.870, -0.741, 3.668) (15.30, 42.47, 0.24) vdw ( 10.825, -5.100, -8.643) ( 10.825, -5.100, -8.643) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 37.903, -49.929, 56.863) ( 37.910, -49.921, 56.867) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.350, -0.015, 3.689) ( -1.349, -0.015, 3.689) ( 0.03, 0.00, 0.02) oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.275, -3.319, -2.734) ( 14.275, -3.318, -2.734) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 57.522, 34.017, 18.662) ( 57.532, 34.022, 18.667) ( 0.02, 0.02, 0.02) bond ( 43.256, 7.488, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.119, 8.723, -10.882) ( 5.119, 8.723, -10.882) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-52.460, 20.225, 0.207) (-52.453, 20.231, 0.210) ( 0.01, 0.03, 0.06) bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.014, 11.851, -8.897) ( -0.014, 11.851, -8.897) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 29.396, 49.974, 62.113) ( 29.403, 49.980, 62.117) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -9.881, 0.017, 8.963) ( -9.881, 0.018, 8.963) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.300, 3.375, -2.757) ( 14.300, 3.375, -2.757) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-38.645, 47.233, 52.026) (-38.640, 47.238, 52.031) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.110, 3.105, -3.734) (-14.110, 3.106, -3.734) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 11.633, -336.848, -150.239) ( 10.735, -338.108, -151.274) ( 7.72, 0.37, 0.69) bond ( 26.876, 35.750, -12.137) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( -2.192, -76.710, -30.702) ( -2.190, -76.709, -30.701) ( 0.06, 0.00, 0.00) strbnd (-11.801, -297.217, -92.461) (-11.800, -297.217, -92.459) ( 0.01, 0.00, 0.00) torsion (-12.358, -1.589, -8.242) (-12.358, -1.589, -8.241) ( 0.00, 0.03, 0.00) oop ( 7.930, 6.513, 7.389) ( 7.026, 5.248, 6.348) (11.40, 19.41, 14.09) vdw ( 3.177, -3.595, -14.087) ( 3.177, -3.595, -14.087) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 3.456, -53.463, 17.133) ( 3.462, -53.457, 17.137) ( 0.16, 0.01, 0.02) bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.160, -8.676, -10.853) ( -5.160, -8.676, -10.853) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 63.947, -27.904, 25.400) ( 63.956, -27.897, 25.405) ( 0.01, 0.02, 0.02) bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( 6.338, 8.173, 9.294) ( 6.338, 8.173, 9.294) ( 0.00, 0.00, 0.01) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.187, -8.953, -10.498) ( 5.187, -8.952, -10.498) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-52.453, -20.171, 0.175) (-52.446, -20.163, 0.178) ( 0.01, 0.04, 0.06) bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.007, -11.783, -8.929) ( -0.007, -11.783, -8.929) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 18 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) 10 ( 0.404, inf, -inf) (-8424.891, -59198.925, -476.401) (340381.93, nan, nan) bond (-8558.002, -43499.131, -50.774) (-8557.928, -43498.808, -50.711) ( 0.00, 0.00, 0.12) angle (-475.131, -42.412, -37.348) (-475.129, -42.412, -37.352) ( 0.00, 0.00, 0.01) strbnd ( 34.141, 92.970, -1.568) ( 34.140, 92.970, -1.568) ( 0.00, 0.00, 0.01) torsion ( -1.183, 0.224, 20.390) ( -1.183, 0.224, 20.391) ( 0.00, 0.00, 0.01) oop ( 0.098, -0.015, 1.495) ( 0.003, 0.003, 0.339) ( 0.94, 0.03, 77.32) vdw (574.216, -15767.358, -407.996) (574.139, -15766.837, -408.080) ( 0.01, 0.00, 0.02) electro ( 1.067, 15.935, 0.579) ( 1.067, 15.935, 0.579) ( 0.01, 0.00, 0.01) 11 (8232.615, 43406.291, 46.427) (8233.156, 43406.520, 51.057) ( 0.01, 0.00, 9.97) bond (8566.173, 43471.005, 50.654) (8566.249, 43471.331, 50.717) ( 0.00, 0.00, 0.12) angle (-177.057, 134.420, -11.922) (-177.055, 134.421, -11.924) ( 0.00, 0.00, 0.02) strbnd (-157.264, -199.567, 19.373) (-157.265, -199.567, 19.368) ( 0.00, 0.00, 0.03) torsion ( -2.810, 0.555, -5.922) ( -2.810, 0.555, -5.919) ( 0.01, 0.00, 0.04) oop ( -0.504, 0.091, -5.818) ( -0.040, -0.007, -1.245) (23.41, 0.89, 78.60) vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) 12 ( 17.050, 2.971, 1.281) ( 17.055, 2.977, 1.271) ( 0.03, 0.22, 0.72) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) torsion ( -0.003, -0.008, 0.321) ( -0.003, -0.008, 0.322) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) vdw ( -1.858, -4.141, -0.064) ( -1.858, -4.140, -0.064) ( 0.00, 0.00, 0.00) electro ( -0.537, 0.704, 0.002) ( -0.537, 0.704, 0.002) ( 0.00, 0.00, 0.00) 13 ( 38.092, -11.741, 1.921) ( 38.097, -11.734, 1.941) ( 0.01, 0.06, 1.04) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.057, -3.730, 1.986) ( 0.057, -3.730, 1.986) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) vdw ( 55.720, -11.242, 0.262) ( 55.721, -11.242, 0.262) ( 0.00, 0.00, 0.00) electro ( -2.729, 1.547, -0.009) ( -2.729, 1.547, -0.009) ( 0.00, 0.00, 0.00) 14 ( 5.662, -5.619, 3.825) ( 5.668, -5.613, 3.845) ( 0.11, 0.09, 0.53) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) vdw ( -6.088, 8.877, 0.001) ( -6.088, 8.877, 0.001) ( 0.00, 0.00, 0.00) electro ( 1.807, -2.287, -0.001) ( 1.807, -2.287, -0.001) ( 0.00, 0.00, 0.00) 15 (167.913, 19.294, 0.208) (167.550, 19.375, -3.372) ( 0.22, 0.42, 74.31) bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) angle ( 30.208, 0.218, -3.618) ( 30.208, 0.218, -3.618) ( 0.00, 0.00, 0.02) strbnd (134.621, 12.990, -13.554) (134.621, 12.990, -13.557) ( 0.00, 0.00, 0.02) torsion ( 1.363, -0.284, 13.180) ( 1.363, -0.284, 13.182) ( 0.01, 0.00, 0.01) oop ( 0.379, -0.087, 4.038) ( 0.016, -0.010, 0.460) (13.75, 0.67, 88.60) vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) 16 ( 3.775, -2.082, -0.170) ( 3.775, -2.079, -0.170) ( 0.02, 0.17, 0.01) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.811, -1.114, -0.087) ( -3.811, -1.114, -0.087) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 3.723, 1.701, 3.319) ( 3.725, 1.702, 3.322) ( 0.03, 0.05, 0.08) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.926, -1.488, 0.854) ( -1.926, -1.488, 0.854) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.347, 1.882, -3.737) ( 3.348, 1.883, -3.735) ( 0.04, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.112, -1.749, -1.044) ( -2.112, -1.749, -1.044) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 0.285, 1.800, -3.480) ( 0.285, 1.801, -3.477) ( 0.03, 0.04, 0.09) bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.073, -0.249, -1.263) ( 3.073, -0.249, -1.263) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 2.047, -2.976, 1.164) ( 2.048, -2.973, 1.165) ( 0.05, 0.10, 0.05) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.597, 0.032, 0.536) ( 5.597, 0.032, 0.536) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 2.649, 2.589, 2.189) ( 2.650, 2.591, 2.190) ( 0.04, 0.07, 0.08) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.639, -1.214, 1.768) ( 5.639, -1.214, 1.768) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -2.897, 0.859, 1.443) ( -2.894, 0.860, 1.445) ( 0.08, 0.06, 0.11) bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.724, 5.602, 1.542) ( -0.724, 5.602, 1.542) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.176, 4.624, 0.844) ( -2.174, 4.626, 0.845) ( 0.08, 0.05, 0.06) bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.437, 6.133, 1.436) ( -7.436, 6.133, 1.436) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.368, -1.526, -3.042) ( -0.367, -1.525, -3.039) ( 0.03, 0.04, 0.10) bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.494, 1.517, -0.685) ( -0.494, 1.517, -0.685) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-93.848, -52687507892.295, -49738225858.426) (1559791398.206, -2906450327.128, -934009.944) (1662037183.61, 94.48, 100.00) bond (1559791266.632, -2906451528.931, -934223.938) (1559791632.649, -2906450876.198, -933972.972) ( 0.00, 0.00, 0.03) angle ( -7.055, -4.924, 3.763) ( -7.055, -4.924, 3.763) ( 0.00, 0.00, 0.00) strbnd (-227.421, 553.972, -40.326) (-227.421, 553.972, -40.326) ( 0.00, 0.00, 0.00) torsion ( 0.036, 0.022, -0.383) ( 0.036, 0.022, -0.383) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.006, -0.072) ( -0.002, -0.001, -0.026) ( 0.01, 0.00, 0.33) vdw ( 0.000, -0.000, -0.000) ( 0.000, -0.000, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.001, 0.001, 0.000) ( -0.001, 0.001, 0.000) ( 0.00, 0.00, 0.00) 5 (-396922909.546, 701321750.641, 2033740.234) (-396922820.261, 701321905.574, 2033798.544) ( 0.00, 0.00, 0.00) bond (-396923505.402, 701323336.792, 2034381.104) (-396923415.031, 701323492.894, 2034440.433) ( 0.00, 0.00, 0.00) angle (-195.873, -12.242, 68.353) (-195.872, -12.241, 68.352) ( 0.00, 0.01, 0.00) strbnd (792.233, -1562.528, -725.763) (792.238, -1562.532, -725.763) ( 0.00, 0.00, 0.00) torsion ( -3.056, -1.078, 13.610) ( -3.056, -1.078, 13.611) ( 0.00, 0.00, 0.01) oop ( -0.235, -0.010, -0.297) ( 0.106, 0.190, 0.168) ( 8.04, 0.21, 13.82) vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) 6 (592.041, 1279.449, 219.727) (591.195, 1278.066, 220.863) ( 0.14, 0.11, 0.52) bond ( 4.578, 5.341, -0.000) ( 3.892, 4.858, -0.204) (14.99, 9.03, 0.00) angle ( 9.567, 16.426, 6.143) ( 9.568, 16.428, 6.143) ( 0.01, 0.01, 0.00) strbnd (570.686, 1264.908, 223.872) (570.688, 1264.904, 223.865) ( 0.00, 0.00, 0.00) torsion ( 2.120, 1.757, -10.606) ( 2.120, 1.757, -10.605) ( 0.00, 0.00, 0.01) oop ( 0.013, -0.287, -1.287) ( -0.043, -0.321, -0.959) ( 0.07, 0.97, 25.51) vdw (377381.220, 377381.220, 377381.220) ( 0.000, -0.000, -0.000) (100.00, 100.00, 100.00) electro ( -0.000, 0.000, -0.000) ( -0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 7 (-469266580.200, 796377105.713, 288514.709) (-469266480.643, 796377273.605, 288581.928) ( 0.00, 0.00, 0.02) bond (-469268775.940, 796380714.417, 288476.562) (-469268672.799, 796380883.365, 288544.864) ( 0.00, 0.00, 0.02) angle (-156.268, -27.432, -3.434) (-156.266, -27.431, -3.434) ( 0.00, 0.01, 0.00) strbnd (2348.576, -3576.835, 37.576) (2348.563, -3576.848, 37.597) ( 0.00, 0.00, 0.06) torsion ( -1.148, 0.171, 0.156) ( -1.148, 0.171, 0.156) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.877, -5.594, 2.703) ( 0.877, -5.593, 2.703) ( 0.01, 0.00, 0.00) electro ( 0.130, -0.058, 0.042) ( 0.130, -0.058, 0.042) ( 0.00, 0.00, 0.00) 8 (-1043.701, -41.199, -12.207) (-1045.338, -41.686, -14.342) ( 0.16, 1.18, 17.49) bond ( -1.526, -4.578, -19.836) ( -1.258, -2.725, -19.143) (17.57, 40.47, 3.50) angle (181.089, 20.657, 28.576) (181.092, 20.659, 28.577) ( 0.00, 0.01, 0.00) strbnd (-1233.033, -52.949, -14.152) (-1233.034, -52.950, -14.144) ( 0.00, 0.00, 0.05) torsion ( 2.288, -2.798, -8.735) ( 2.288, -2.798, -8.735) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.574, -3.872, -0.897) ( 5.574, -3.872, -0.897) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 1.526, 3.052, -0.000) ( 0.340, 0.184, 0.050) (77.69, 93.96, 0.00) bond ( -7.629, 12.207, 6.104) ( -6.980, 11.166, 5.803) ( 8.52, 8.53, 4.92) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.206, 1.537, 1.331) ( 0.206, 1.537, 1.331) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.854, -3.388, 3.455) ( 4.854, -3.388, 3.455) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 3.052, 1.526, 1.526) ( 0.325, 0.353, 0.224) (89.36, 76.85, 85.31) bond ( 4.578, 16.785, -9.155) ( 3.929, 16.951, -8.838) (14.16, 0.99, 3.46) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.120, -2.000, -39.428) ( 0.000, 1278.760, 317.523) (100.00, 64038.01, 905.32) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 50.397, -31.251, 598298879885.947) (2094376663.719, -2593847319.919, 3139471988.865) (4155773012.02, 8300072281.66, 99.48) bond (2094376358.032, -2593847958.374, 3139471801.758) (2094376796.915, -2593847434.518, 3139472417.565) ( 0.00, 0.00, 0.00) angle ( 0.617, -0.620, 4.791) ( 0.617, -0.620, 4.791) ( 0.00, 0.00, 0.00) strbnd (-133.830, 115.176, -433.521) (-133.830, 115.176, -433.521) ( 0.00, 0.00, 0.00) torsion ( 0.016, 0.043, 0.030) ( 0.016, 0.043, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-179769313486231570814527423731704356798070567525844996598917476803157260780028538760589558632766878171540458953514382464234321326889464182768467546703537516986049910576551282076245490090389328944075868508455133942304583236903222948165808559332123348274797826204144723168738177180919299881250404026184124858368.000, -4949425709053.468, -5095274434720.294) (1142072508.240, -1452932486.903, -442232607.392) (100.00, 99.97, 99.99) bond (1142072509.766, -1452933276.367, -442233193.970) (1142072812.997, -1452932898.115, -442232936.102) ( 0.00, 0.00, 0.00) angle ( -0.344, -6.038, -4.292) ( -0.344, -6.038, -4.292) ( 0.00, 0.00, 0.00) strbnd (-304.168, 417.212, 333.024) (-304.168, 417.212, 333.024) ( 0.00, 0.00, 0.00) torsion ( -0.245, 0.017, -0.016) ( -0.245, 0.017, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.020, -0.005) ( 0.000, 0.020, -0.005) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-363197097.778, 441186663.818, 21862695.312) (-363197003.930, 441186770.296, 21862739.188) ( 0.00, 0.00, 0.00) bond (-363198483.276, 441189532.471, 21862142.944) (-363198397.976, 441189641.693, 21862184.782) ( 0.00, 0.00, 0.00) angle (-90.259, 179.124, -125.539) (-90.259, 179.125, -125.536) ( 0.00, 0.00, 0.00) strbnd (1481.434, -3050.093, 680.616) (1481.442, -3050.082, 680.605) ( 0.00, 0.00, 0.00) torsion ( 1.818, -1.126, 1.355) ( 1.818, -1.126, 1.355) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.045, 0.687, -2.018) ( 1.045, 0.687, -2.018) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-244.141, 1074.219, 219.727) (-243.467, 1071.537, 218.989) ( 0.28, 0.25, 0.34) bond (-21.362, 24.414, -12.207) (-22.463, 22.963, -11.965) ( 5.15, 5.94, 1.98) angle ( 17.335, -6.618, 8.900) ( 17.337, -6.616, 8.902) ( 0.01, 0.03, 0.02) strbnd (-237.073, 1052.032, 219.093) (-237.075, 1052.032, 219.092) ( 0.00, 0.00, 0.00) torsion ( -0.892, 3.078, 0.645) ( -0.892, 3.079, 0.645) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.373, 0.079, 2.316) ( -0.373, 0.079, 2.316) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -3.052, -3.052, -6.104) ( -0.653, -0.673, -0.949) (78.59, 77.94, 84.45) bond ( 12.207, -27.466, 9.155) ( 11.049, -27.488, 7.817) ( 9.48, 0.08, 14.61) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.576, -0.932, -1.354) ( 0.576, -0.932, -1.353) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.574, -3.527, 3.466) ( 2.574, -3.527, 3.466) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -3.052, -3.052, -3.052) ( -1.034, -0.582, 1.042) (66.12, 80.93, 134.14) bond (-12.207, 18.311, -9.155) ( -9.759, 20.769, -9.832) (20.05, 13.43, 7.39) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.512, -0.607, -0.361) ( -0.512, -0.607, -0.361) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -3.052, -3.052, -3.052) ( -1.078, -1.059, 0.182) (64.68, 65.30, 105.98) bond ( -3.052, -15.259, 12.207) ( -1.897, -13.450, 13.468) (37.83, 11.85, 10.33) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.988, 0.765, 0.074) ( 1.988, 0.765, 0.074) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -3.052, -3.052, -0.000) ( -0.964, -1.123, 0.543) (68.42, 63.21, 0.00) bond ( 9.155, -9.155, -3.052) ( 8.974, -7.164, -3.467) ( 1.97, 21.75, 13.62) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.212, 5.008, -1.050) ( -1.212, 5.008, -1.050) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 3.052, -3.052, -0.000) ( -0.885, -1.383, -0.407) (129.01, 54.70, 0.00) bond (-15.259, -0.000, -9.155) (-14.427, 0.243, -5.350) ( 5.45, 0.00, 41.57) angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.133, 0.369, -0.974) ( 5.133, 0.369, -0.974) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-668.335, 738.525, 341.797) (-670.394, 742.896, 346.751) ( 0.31, 0.59, 1.45) bond ( 6.104, -9.155, 18.311) ( 4.256, -7.560, 15.333) (30.26, 17.42, 16.26) angle ( 46.045, -51.012, -33.750) ( 46.046, -51.010, -33.748) ( 0.00, 0.00, 0.01) strbnd (-713.700, 795.348, 368.068) (-713.699, 795.350, 368.065) ( 0.00, 0.00, 0.00) torsion ( -2.444, 3.084, 1.480) ( -2.444, 3.084, 1.480) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.553, 3.032, -4.379) ( -4.553, 3.032, -4.379) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-345423391.724, 460688174.438, 18562768.555) (-345423308.505, 460688289.975, 18562815.915) ( 0.00, 0.00, 0.00) bond (-345424465.942, 460689776.611, 18562994.385) (-345424384.938, 460689883.962, 18563041.006) ( 0.00, 0.00, 0.00) angle (122.355, 161.940, 17.901) (122.357, 161.941, 17.902) ( 0.00, 0.00, 0.00) strbnd (948.138, -1757.449, -236.089) (948.142, -1757.445, -236.092) ( 0.00, 0.00, 0.00) torsion ( 4.064, -0.037, -6.161) ( 4.064, -0.037, -6.161) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.870, 1.553, -0.740) ( 1.870, 1.553, -0.740) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-576.782, 723.267, -448.608) (-574.600, 727.908, -441.855) ( 0.38, 0.64, 1.51) bond ( 6.104, -9.155, -21.362) ( 4.964, -8.806, -19.042) (18.67, 3.81, 10.86) angle ( 49.354, -67.629, 58.649) ( 49.355, -67.627, 58.652) ( 0.00, 0.00, 0.00) strbnd (-626.892, 800.856, -486.319) (-626.890, 800.858, -486.322) ( 0.00, 0.00, 0.00) torsion ( -4.020, 0.034, -1.109) ( -4.020, 0.034, -1.109) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.991, 3.450, 5.968) ( 1.991, 3.450, 5.968) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 (-268.555, 817.871, 524.902) (-267.917, 817.891, 528.060) ( 0.24, 0.00, 0.60) bond ( -9.155, -15.259, 12.207) ( -9.097, -14.023, 14.490) ( 0.63, 8.10, 18.70) angle ( 31.962, -97.866, -75.056) ( 31.963, -97.864, -75.053) ( 0.01, 0.00, 0.00) strbnd (-283.902, 923.966, 588.837) (-283.901, 923.968, 588.834) ( 0.00, 0.00, 0.00) torsion ( -3.153, 0.500, 3.852) ( -3.153, 0.500, 3.852) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.728, 5.311, -4.062) ( -3.728, 5.311, -4.062) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -3.052, -3.052, 3.052) ( 0.311, 0.316, 0.232) (110.19, 110.34, 92.39) bond ( 18.311, -15.259, -0.000) ( 21.268, -13.820, -2.821) (16.15, 9.43, 0.00) angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) torsion ( 0.283, -0.441, -3.756) ( 0.283, -0.441, -3.756) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.932, 4.361, -7.418) ( -2.932, 4.361, -7.418) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -3.052, -6.104, -3.052) ( -0.196, -7.816, 2.204) (93.58, 28.05, 172.22) bond (-21.362, -3.052, 15.259) (-17.004, -1.602, 19.181) (20.40, 47.51, 25.70) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -2.132, 3.004, 3.768) ( -2.132, 3.004, 3.768) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.570, -1.909, -0.219) ( -1.570, -1.909, -0.219) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-2194.214, 33.569, 845.337) (-2197.584, 35.745, 850.322) ( 0.15, 6.48, 0.59) bond ( 15.259, -0.000, -9.155) ( 15.850, -1.095, -7.959) ( 3.87, 0.00, 13.07) angle (398.385, 11.998, -146.069) (398.388, 12.000, -146.070) ( 0.00, 0.02, 0.00) strbnd (-2621.904, 20.007, 983.409) (-2621.902, 20.006, 983.424) ( 0.00, 0.00, 0.00) torsion ( 11.635, 2.351, 20.974) ( 11.635, 2.351, 20.974) ( 0.00, 0.01, 0.00) oop ( 0.003, 0.076, 0.445) ( 0.002, 0.075, 0.444) ( 0.00, 0.00, 0.04) vdw ( -1.403, 2.234, -0.528) ( -1.403, 2.234, -0.528) ( 0.01, 0.00, 0.00) electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) 27 ( -3.052, -3.052, -0.000) ( 0.511, -2.194, -0.845) (116.75, 28.12, 0.00) bond ( 3.052, -12.207, -18.311) ( 5.059, -10.229, -17.298) (65.77, 16.21, 5.53) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.888, -0.395, -0.096) ( -0.888, -0.395, -0.096) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.682, -0.320, 6.355) ( -1.682, -0.320, 6.355) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-466.919, 955.200, -3.052) (-462.926, 957.297, 4.999) ( 0.86, 0.22, 263.81) bond ( 3.052, 3.052, -6.104) ( 7.824, 3.624, -3.204) (156.36, 18.76, 47.50) angle ( 16.573, -39.101, 4.620) ( 16.573, -39.100, 4.621) ( 0.00, 0.00, 0.02) strbnd (-484.601, 997.438, 4.918) (-484.599, 997.436, 4.918) ( 0.00, 0.00, 0.00) torsion ( 0.831, -1.753, 0.049) ( 0.831, -1.753, 0.049) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.646, -2.924, -1.382) ( -3.646, -2.924, -1.382) ( 0.00, 0.00, 0.00) electro ( 0.092, 0.014, -0.003) ( 0.092, 0.014, -0.003) ( 0.00, 0.00, 0.00) 29 ( 3.052, -0.000, -0.000) ( 0.301, -0.409, 0.785) (90.15, 0.00, 0.00) bond ( -3.052, -0.000, 3.052) ( -1.093, 2.731, 5.748) (64.18, 0.00, 88.34) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.169, 0.661, -3.967) ( 1.169, 0.661, -3.967) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 3.052, -6.104, 3.052) ( 1.648, -2.042, -0.101) (45.99, 66.54, 103.31) bond ( -0.000, -3.052, -0.000) ( 0.388, -0.566, -1.874) ( 0.00, 81.47, 0.00) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -0.419, -0.758, 0.142) ( -0.419, -0.758, 0.142) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.463, -2.670, 1.309) ( 3.463, -2.670, 1.309) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-976.562, 1583.862, -695.801) (-982.576, 1584.109, -698.019) ( 0.62, 0.02, 0.32) bond ( -0.000, -0.000, 6.104) ( -1.114, 1.980, 6.035) ( 0.00, 0.00, 1.12) angle ( 4.727, 0.703, 0.642) ( 4.727, 0.704, 0.642) ( 0.01, 0.05, 0.01) strbnd (-991.958, 1582.434, -703.283) (-991.962, 1582.428, -703.277) ( 0.00, 0.00, 0.00) torsion ( 2.044, 0.855, 0.097) ( 2.044, 0.855, 0.097) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.728, -1.858, -1.515) ( 3.728, -1.858, -1.515) ( 0.00, 0.01, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 (-796.509, 1486.206, -891.113) (-797.537, 1481.430, -895.411) ( 0.13, 0.32, 0.48) bond ( -0.000, -0.000, -0.000) ( -0.495, 1.092, 2.244) ( 0.00, 0.00, 0.00) angle ( -3.672, 8.279, -4.840) ( -3.672, 8.279, -4.840) ( 0.01, 0.01, 0.00) strbnd (-796.245, 1473.138, -891.168) (-796.250, 1473.131, -891.161) ( 0.00, 0.00, 0.00) torsion ( 2.346, 0.132, 0.454) ( 2.346, 0.132, 0.454) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.534, -1.203, -2.108) ( 0.534, -1.203, -2.107) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 6.104, 6.104, -3.052) ( 1.064, 0.032, -0.492) (82.57, 99.47, 83.88) bond ( 3.052, -0.000, 3.052) ( 2.132, -0.511, 2.445) (30.14, 0.00, 19.88) angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) torsion ( -1.821, 0.133, 1.615) ( -1.821, 0.133, 1.615) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.214, 1.094, -0.506) ( -1.214, 1.094, -0.506) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 3.052, -0.000, 3.052) ( 2.499, -0.469, 0.601) (18.11, 0.00, 80.32) bond ( 3.052, -0.000, 3.052) ( 1.205, -1.082, -2.204) (60.51, 0.00, 172.22) angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) torsion ( 0.143, -0.500, 0.324) ( 0.143, -0.500, 0.324) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.254, 1.231, -1.504) ( -3.254, 1.231, -1.504) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 3.052, 3.052, 3.052) ( 0.716, 0.173, 0.185) (76.55, 94.33, 93.92) bond ( -0.000, -0.000, -0.000) ( -1.134, 1.111, 3.163) ( 0.00, 0.00, 0.00) angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.428, 1.295, -3.511) ( -1.428, 1.295, -3.511) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( -0.000, 3.052, -0.000) ( 0.478, 0.305, -0.130) ( 0.00, 90.00, 0.00) bond ( -0.000, -0.000, -0.000) ( 0.456, -2.296, 0.220) ( 0.00, 0.00, 0.00) angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.648, 0.654, -2.289) ( -2.648, 0.654, -2.289) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-400600347.900, 754411212.158, -13326443.481) (-400600254.861, 754411378.231, -13326374.323) ( 0.00, 0.00, 0.00) bond (-400600408.936, 754411264.038, -13326361.084) (-400600311.678, 754411436.165, -13326293.181) ( 0.00, 0.00, 0.00) angle ( -2.640, -1.170, 13.111) ( -2.640, -1.170, 13.111) ( 0.00, 0.00, 0.00) strbnd ( 57.398, -55.316, -97.079) ( 57.399, -55.316, -97.079) ( 0.00, 0.00, 0.00) torsion ( 0.044, 0.031, 0.412) ( 0.044, 0.031, 0.412) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.014, -1.479, 2.414) ( 2.014, -1.478, 2.414) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-425427416.992, 802681637.573, 1137167.358) (-425427321.568, 802681809.626, 1137234.238) ( 0.00, 0.00, 0.01) bond (-425427474.976, 802681689.453, 1137167.358) (-425427377.168, 802681865.356, 1137238.162) ( 0.00, 0.00, 0.01) angle ( -2.573, -1.365, 0.682) ( -2.573, -1.365, 0.682) ( 0.00, 0.00, 0.00) strbnd ( 57.714, -53.688, -5.448) ( 57.715, -53.688, -5.448) ( 0.00, 0.00, 0.00) torsion ( 0.103, 0.054, 0.065) ( 0.103, 0.054, 0.065) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.355, -0.732, 0.777) ( 0.355, -0.732, 0.777) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-539056365.967, 977804721.069, -3034466.553) (-539056246.933, 977804925.554, -3034384.953) ( 0.00, 0.00, 0.00) bond (-539056445.312, 977804776.001, -3034399.414) (-539056327.185, 977804980.019, -3034319.223) ( 0.00, 0.00, 0.00) angle ( -0.628, -0.332, 4.351) ( -0.628, -0.332, 4.351) ( 0.00, 0.00, 0.00) strbnd ( 53.496, -68.460, -42.328) ( 53.496, -68.460, -42.328) ( 0.00, 0.00, 0.00) torsion ( 26.973, 14.784, -27.893) ( 26.974, 14.784, -27.894) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.001, -0.002) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( 0.356, -0.336, 0.066) ( 0.356, -0.336, 0.066) ( 0.00, 0.00, 0.00) electro ( 0.054, -0.120, 0.074) ( 0.054, -0.120, 0.074) ( 0.00, 0.00, 0.00) 40 (-573.730, 1730.347, 1007.080) (-574.648, 1730.341, 1006.638) ( 0.16, 0.00, 0.04) bond ( -3.052, -0.000, -3.052) ( -1.263, 0.699, -1.917) (58.62, 0.00, 37.19) angle ( -5.703, 10.053, 7.425) ( -5.702, 10.054, 7.426) ( 0.00, 0.01, 0.00) strbnd (-569.413, 1721.069, 1001.214) (-569.420, 1721.063, 1001.221) ( 0.00, 0.00, 0.00) torsion ( 0.917, -0.121, -0.648) ( 0.917, -0.121, -0.648) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.820, -1.355, 0.556) ( 0.820, -1.355, 0.556) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-604.248, 1708.984, -1028.442) (-605.242, 1709.474, -1029.992) ( 0.16, 0.03, 0.15) bond ( -0.000, -0.000, 3.052) ( -1.051, 0.653, 1.696) ( 0.00, 0.00, 44.43) angle ( -5.765, 12.551, -8.405) ( -5.765, 12.552, -8.405) ( 0.00, 0.00, 0.00) strbnd (-598.291, 1699.562, -1022.609) (-598.297, 1699.556, -1022.602) ( 0.00, 0.00, 0.00) torsion ( -0.420, 0.013, -0.265) ( -0.420, 0.013, -0.265) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-337.562, -335.154, -335.154) ( 0.000, -0.000, 0.000) (100.00, 100.00, 100.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 (-547204266.357, 865630212.402, -15789019.775) (-547204146.098, 865630400.370, -15788953.678) ( 0.00, 0.00, 0.00) bond (-547204272.461, 865630279.541, -15788928.223) (-547204165.976, 865630459.317, -15788861.221) ( 0.00, 0.00, 0.00) angle ( 1.435, 1.092, 10.136) ( 1.435, 1.092, 10.136) ( 0.00, 0.00, 0.00) strbnd ( 16.697, -56.806, -104.159) ( 16.697, -56.806, -104.159) ( 0.00, 0.00, 0.00) torsion ( -0.072, -0.045, 0.035) ( -0.072, -0.045, 0.035) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.817, -3.188, 1.531) ( 1.817, -3.188, 1.531) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 (-574655798.340, 907748669.434, 4511303.711) (-574655684.590, 907748855.966, 4511370.765) ( 0.00, 0.00, 0.00) bond (-574655816.650, 907748730.469, 4511315.918) (-574655687.068, 907748921.957, 4511393.958) ( 0.00, 0.00, 0.00) angle ( 3.891, 2.464, -0.286) ( 3.891, 2.464, -0.286) ( 0.00, 0.00, 0.00) strbnd ( -2.085, -67.102, -24.166) ( -2.085, -67.102, -24.166) ( 0.01, 0.00, 0.00) torsion ( -0.141, -0.091, 0.260) ( -0.141, -0.091, 0.260) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.813, -1.263, 0.998) ( 0.813, -1.263, 0.998) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 (-745086578.369, 937779437.256, -1006501898.193) (-745086433.212, 937779619.749, -1006501725.215) ( 0.00, 0.00, 0.00) bond (-745086596.680, 937779461.670, -1006501959.229) (-745086448.737, 937779636.729, -1006501780.935) ( 0.00, 0.00, 0.00) angle ( -0.054, 0.106, 0.139) ( -0.054, 0.106, 0.139) ( 0.00, 0.00, 0.00) strbnd ( 14.164, -15.139, 54.193) ( 14.164, -15.139, 54.193) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.004, -0.001) ( 0.006, 0.004, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.410, -1.952, 1.389) ( 1.410, -1.952, 1.389) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 (-751068206.787, 948332824.707, -972116009.521) (-751068057.272, 948333005.084, -972115835.275) ( 0.00, 0.00, 0.00) bond (-751068200.684, 948332812.500, -972116107.178) (-751068053.847, 948332990.721, -972115934.743) ( 0.00, 0.00, 0.00) angle ( 2.482, -3.737, -5.563) ( 2.482, -3.737, -5.563) ( 0.00, 0.00, 0.00) strbnd ( -7.979, 18.446, 104.368) ( -7.978, 18.446, 104.368) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.004, -0.001) ( 0.006, 0.004, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.065, -0.350, 0.663) ( 2.065, -0.350, 0.663) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 (-428671264.648, 547243743.896, 37864404.297) (-428671170.529, 547243873.453, 37864465.939) ( 0.00, 0.00, 0.00) bond (-428671295.166, 547243780.518, 37864404.297) (-428671203.442, 547243908.325, 37864459.706) ( 0.00, 0.00, 0.00) angle ( -0.920, -0.241, -6.941) ( -0.920, -0.241, -6.941) ( 0.00, 0.00, 0.00) strbnd ( 31.447, -30.502, 13.537) ( 31.447, -30.502, 13.538) ( 0.00, 0.00, 0.00) torsion ( -0.279, -0.286, 0.972) ( -0.279, -0.286, 0.972) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.665, -3.844, -1.335) ( 2.665, -3.844, -1.335) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-445.557, 872.803, -1208.496) (-447.249, 875.038, -1207.324) ( 0.38, 0.26, 0.10) bond ( -0.000, -0.000, -0.000) ( 0.406, -0.386, -0.423) ( 0.00, 0.00, 0.00) angle ( 51.928, -114.071, 154.034) ( 51.927, -114.072, 154.036) ( 0.00, 0.00, 0.00) strbnd (-501.184, 987.252, -1358.846) (-501.175, 987.261, -1358.853) ( 0.00, 0.00, 0.00) torsion ( -1.240, -0.570, -0.671) ( -1.240, -0.570, -0.671) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.832, 2.805, -1.413) ( 2.832, 2.805, -1.413) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -6.104, -0.000, -12.207) ( -2.182, -1.669, -1.365) (64.25, 0.00, 88.81) bond ( 6.104, 6.104, 6.104) ( -0.976, 1.038, 0.787) (115.99, 82.99, 87.10) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.431, -0.324, -0.107) ( -0.431, -0.324, -0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.549, -2.308, 0.452) ( -0.549, -2.308, 0.452) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( -6.104, -0.000, -6.104) ( -0.026, -2.795, -2.093) (99.58, 0.00, 65.70) bond ( 6.104, 6.104, -0.000) ( -0.234, 0.800, -3.498) (103.84, 86.89, 0.00) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.313, -1.709, -0.479) ( 1.313, -1.709, -0.479) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.566, -0.406, 0.456) ( 0.566, -0.406, 0.456) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -0.000, -0.000, 6.104) ( -1.916, -0.667, -1.319) ( 0.00, 0.00, 121.61) bond ( -0.000, -6.104, -6.104) ( 1.132, -1.683, -2.125) ( 0.00, 72.42, 65.19) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.591, -0.034, 0.752) ( -1.591, -0.034, 0.752) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.000, 6.104, -0.000) ( 0.153, -0.974, -1.239) ( 0.00, 115.96, 0.00) bond ( -6.104, -0.000, -0.000) ( -0.459, 0.603, -1.364) (92.48, 0.00, 0.00) angle ( -0.058, -0.932, -7682.003) ( -0.072, -0.047, -2.161) ( 0.08, 82.42, 99.97) strbnd ( -7.606, 11.789, 17.861) ( -7.606, 11.789, 17.861) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, 0.036) ( 0.001, 0.001, 0.036) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-10.910, -1.174, -110.384) (-10.911, -1.174, -110.382) ( 0.00, 0.03, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -1.120, -2.000, -417731140615.293) (1733996746.331, -4479888600.164, -41457627.040) (154821138165.27, 223994429908.18, 99.99) bond (1733996484.375, -4479889184.570, -41457812.500) (1733996747.922, -4479888606.623, -41457608.895) ( 0.00, 0.00, 0.00) angle ( -0.547, -0.215, 0.345) ( -0.547, -0.215, 0.345) ( 0.00, 0.00, 0.00) strbnd ( -1.040, 8.680, -20.223) ( -1.040, 8.680, -20.223) ( 0.00, 0.00, 0.00) torsion ( -0.005, -0.002, -0.030) ( -0.005, -0.002, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, -2.004, 1.763) ( 0.000, -2.004, 1.763) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 (-183.105, 1123.047, -1330.566) (-177.582, 1130.288, -1321.910) ( 3.02, 0.64, 0.65) bond ( -0.000, -0.000, -0.000) ( -1.593, 2.827, 2.597) ( 0.00, 0.00, 0.00) angle ( -2.519, 12.355, -14.995) ( -2.519, 12.356, -14.995) ( 0.01, 0.00, 0.00) strbnd (-175.745, 1115.444, -1309.118) (-175.754, 1115.436, -1309.111) ( 0.00, 0.00, 0.00) torsion ( 1.193, 0.883, -0.230) ( 1.193, 0.883, -0.230) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.092, -1.213, -0.171) ( 1.092, -1.213, -0.171) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -0.000, -0.000, -24.414) ( -3.260, -0.754, 0.010) ( 0.00, 0.00, 100.04) bond ( -0.000, -0.000, -0.000) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.00) angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) torsion ( -2.952, 0.279, -0.266) ( -2.952, 0.279, -0.266) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.119, 0.399, -1.785) ( 0.119, 0.399, -1.785) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.000, -12.207, -0.000) ( -0.910, -1.337, -0.741) ( 0.00, 89.05, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.655, -0.057, -0.193) ( 0.00, 0.00, 0.00) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.355, 3.730, -0.597) ( -0.355, 3.731, -0.597) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-12.207, -0.000, -0.000) ( -1.935, -2.174, 0.820) (84.15, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.00) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.346, 1.830, 0.799) ( -2.346, 1.830, 0.799) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 (-12.207, -0.000, -0.000) ( -0.215, -0.692, 1.701) (98.24, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( -1.423, -3.013, 1.849) ( 0.00, 0.00, 0.00) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.581, 2.063, -0.125) ( -1.581, 2.063, -0.125) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.000, -0.000, -12.207) ( -1.156, -1.317, -1.167) ( 0.00, 0.00, 90.44) bond ( -0.000, -0.000, -0.000) ( -0.340, 0.463, 0.108) ( 0.00, 0.00, 0.00) angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.011, 0.376, 0.210) ( 2.011, 0.376, 0.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.000, -0.000, -0.000) ( -1.059, -1.127, -0.346) ( 0.00, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( -1.368, -2.484, 1.248) ( 0.00, 0.00, 0.00) angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.593, 0.034, 0.232) ( 2.594, 0.034, 0.232) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.000, -0.000, -0.000) ( -0.529, -2.120, -0.442) ( 0.00, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.00) angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.606, -0.390, 1.309) ( 2.606, -0.390, 1.309) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.000, -12.207, -0.000) ( -0.013, -3.285, 1.237) ( 0.00, 73.09, 0.00) bond ( 12.207, 12.207, 12.207) ( -0.426, -0.103, -0.175) (103.49, 100.84, 101.43) angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) torsion ( 0.410, -0.979, -0.425) ( 0.410, -0.979, -0.425) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.224, 1.696, -1.377) ( 1.224, 1.696, -1.377) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.000, -0.000, -12.207) ( 3.382, 1.325, 1.919) ( 0.00, 0.00, 115.72) bond ( -0.000, -0.000, -0.000) ( 0.021, 0.246, -0.008) ( 0.00, 0.00, 0.00) angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) strbnd ( 0.261, 0.642, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) torsion ( 2.182, -0.200, -0.346) ( 2.183, -0.200, -0.346) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.659, 0.735, -2.308) ( -1.659, 0.735, -2.308) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.000, -0.000, -12.207) ( -1.773, 0.054, 0.147) ( 0.00, 0.00, 101.21) bond (-12.207, -12.207, -12.207) ( -1.785, 1.024, 1.584) (85.38, 108.39, 112.98) angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) torsion ( -0.477, -0.580, -0.163) ( -0.477, -0.580, -0.163) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.612, 0.376, -2.263) ( -0.612, 0.376, -2.263) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 (-950679194140148.875, -950680102202734.250, -950679584271618.625) (393808549.216, -514253991.378, 3677056.191) (100.00, 100.00, 100.00) bond (393810217.285, -514254113.770, 3676733.398) (393810303.150, -514253990.278, 3676787.913) ( 0.00, 0.00, 0.00) angle ( -1.748, -1.338, 0.103) ( -1.748, -1.338, 0.103) ( 0.00, 0.00, 0.00) strbnd ( 8.844, 20.836, 6.521) ( 8.844, 20.836, 6.521) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.010, -0.001) ( 0.013, 0.010, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-1761.067, -20.593, 261.597) (-1761.043, -20.608, 261.656) ( 0.00, 0.07, 0.02) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 (-305.176, 659.180, 573.730) (-315.812, 642.468, 560.391) ( 3.49, 2.54, 2.33) bond ( -0.000, -0.000, -0.000) ( -0.304, 0.227, -0.424) ( 0.00, 0.00, 0.00) angle ( -5.854, 10.649, 9.888) ( -5.854, 10.650, 9.888) ( 0.00, 0.00, 0.00) strbnd (-309.735, 628.420, 549.612) (-309.739, 628.416, 549.616) ( 0.00, 0.00, 0.00) torsion ( 0.747, 0.770, -0.124) ( 0.747, 0.770, -0.124) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.662, 2.406, 1.436) ( -0.662, 2.406, 1.436) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 (-756.836, 134.277, -36.621) (-758.414, 123.919, -26.171) ( 0.21, 7.71, 28.54) bond ( -0.000, -0.000, -0.000) ( 0.016, 0.116, 0.003) ( 0.00, 0.00, 0.00) angle (123.534, -17.241, 1.729) (123.535, -17.242, 1.728) ( 0.00, 0.00, 0.00) strbnd (-880.323, 142.115, -31.511) (-880.324, 142.117, -31.507) ( 0.00, 0.00, 0.01) torsion ( 1.340, -0.199, 0.450) ( 1.340, -0.199, 0.450) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.982, -0.874, 3.155) ( -2.982, -0.874, 3.155) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( -0.000, -0.000, -0.000) ( 1.845, 0.140, -0.888) ( 0.00, 0.00, 0.00) bond ( -0.000, -0.000, 12.207) ( 0.214, -2.092, 0.090) ( 0.00, 0.00, 99.27) angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) torsion ( 1.260, 0.038, -2.135) ( 1.260, 0.038, -2.135) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.426, 0.944, -1.666) ( -0.426, 0.944, -1.666) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( -0.000, -0.000, -0.000) ( 1.590, 1.291, 0.586) ( 0.00, 0.00, 0.00) bond (-12.207, -0.000, -0.000) ( -0.946, 0.945, 2.919) (92.25, 0.00, 0.00) angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) torsion ( 0.687, -0.147, 0.270) ( 0.687, -0.147, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.251, 2.188, -2.435) ( -0.251, 2.188, -2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( -0.000, -0.000, -0.000) ( 2.450, 0.487, 2.470) ( 0.00, 0.00, 0.00) bond ( -0.000, -0.000, -0.000) ( -0.088, 0.103, 0.158) ( 0.00, 0.00, 0.00) angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.797, 3.652, -2.524) ( 0.797, 3.653, -2.524) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( -0.000, 1263.347, -10366870342.828) ( nan, nan, nan) ( nan, nan, nan) bond ( -nan, -nan, -nan) ( nan, nan, nan) ( nan, nan, nan) angle ( -inf, -443479.818, -443481.416) ( -0.564, -0.325, -1.923) ( nan, 100.00, 100.00) strbnd ( -8.280, 10.131, 18.144) ( -8.280, 10.131, 18.144) ( 0.00, 0.00, 0.00) torsion ( -0.010, -0.005, -0.038) ( -0.010, -0.005, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (13327.482, 808.537, 7964.893) (13327.884, 808.342, 7965.490) ( 0.00, 0.02, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( 24.414, 12.207, 24.414) ( 0.820, -0.669, -0.172) (96.64, 105.48, 100.71) bond ( -0.000, -0.000, -0.000) ( 1.850, 0.749, -0.682) ( 0.00, 0.00, 0.00) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.620, 3.039, 5.883) ( 0.620, 3.039, 5.883) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( -0.000, 12.207, -12.207) ( 0.778, 1.051, -0.242) ( 0.00, 91.39, 98.02) bond (-12.207, -12.207, -12.207) ( -0.820, 0.235, -0.914) (93.29, 101.93, 92.51) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( 52.616, -30.122, -47.402) ( 0.012, 0.008, 0.000) (99.98, 100.03, 100.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-22.459, 128.244, -60.488) (-22.459, 128.247, -60.488) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 (-476.074, -97.656, -915.527) (-491.821, -103.121, -926.477) ( 3.31, 5.60, 1.20) bond ( -0.000, -12.207, -12.207) ( -0.024, 0.221, -0.017) ( 0.00, 101.81, 99.86) angle ( 64.226, 15.334, 112.053) ( 64.226, 15.334, 112.054) ( 0.00, 0.00, 0.00) strbnd (-552.794, -118.381, -1042.952) (-552.789, -118.382, -1042.950) ( 0.00, 0.00, 0.00) torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.113, -0.279, 4.468) ( -3.113, -0.279, 4.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 24.414, -12.207, 12.207) ( 0.324, 1.899, -1.309) (98.67, 115.56, 110.72) bond ( -0.000, -0.000, -0.000) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.00) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.669, 1.306, -0.156) ( -0.669, 1.306, -0.156) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.865, -0.662, 0.664) ( -1.865, -0.662, 0.664) ( 0.00, 0.00, 0.00) electro ( 0.023, 0.022, 0.021) ( 0.023, 0.022, 0.021) ( 0.00, 0.00, 0.00) not ok 22 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) strbnd ( -0.126, 0.489, 1.509) ( 10.762, -5.060, 2.812) (137.31, 271.61, 86.31) torsion ( 0.959, 0.728, -2.362) ( 0.959, 0.728, -2.362) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (-38.738, 118.407, 138.051) (-38.738, 118.409, 138.052) ( 0.00, 0.00, 0.00) electro ( -1.700, 4.108, 1.756) ( -1.700, 4.108, 1.756) ( 0.00, 0.00, 0.00) 36 ( 0.127, 0.921, 0.196) ( 0.133, 0.925, 0.202) ( 0.08, 0.37, 0.11) bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.722, 5.458, 0.100) ( 0.722, 5.458, 0.100) ( 0.00, 0.00, 0.00) electro ( 0.278, -0.594, 0.182) ( 0.278, -0.594, 0.182) ( 0.00, 0.00, 0.00) 37 ( -0.068, 0.637, 0.235) ( -0.063, 0.642, 0.241) ( 0.03, 0.31, 0.15) bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.834, 4.119, 0.361) ( -2.833, 4.119, 0.361) ( 0.00, 0.00, 0.00) electro ( 0.115, -0.628, 0.117) ( 0.115, -0.628, 0.117) ( 0.00, 0.00, 0.00) 38 ( 0.371, -0.064, 0.046) ( 0.372, -0.063, 0.048) ( 0.04, 0.01, 0.01) bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) electro ( -0.241, 0.073, -0.094) ( -0.241, 0.073, -0.094) ( 0.00, 0.00, 0.00) 39 ( 0.074, 0.182, -0.196) ( 0.076, 0.183, -0.194) ( 0.02, 0.01, 0.04) bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.307, 2.009, 0.437) ( -1.307, 2.009, 0.437) ( 0.00, 0.00, 0.00) electro ( -0.266, 0.065, -0.043) ( -0.266, 0.065, -0.043) ( 0.00, 0.00, 0.00) 40 ( -0.330, -0.166, -0.196) ( -0.329, -0.164, -0.195) ( 0.04, 0.04, 0.02) bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.504, 0.375, 0.414) ( 0.504, 0.375, 0.414) ( 0.00, 0.00, 0.00) electro ( 0.084, 0.166, 0.008) ( 0.084, 0.166, 0.008) ( 0.00, 0.00, 0.00) 41 ( -0.182, 0.456, -0.263) ( -0.181, 0.456, -0.259) ( 0.01, 0.02, 0.09) bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.463, 1.529, 0.915) ( 0.463, 1.529, 0.915) ( 0.00, 0.00, 0.00) electro ( 0.052, 0.130, 0.048) ( 0.052, 0.130, 0.048) ( 0.00, 0.00, 0.00) 42 ( -0.419, 0.212, 0.808) ( -0.418, 0.213, 0.812) ( 0.02, 0.02, 0.27) bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.074, 0.892, -1.819) ( -0.074, 0.892, -1.819) ( 0.00, 0.00, 0.00) electro ( 0.075, 0.040, -0.475) ( 0.075, 0.040, -0.475) ( 0.00, 0.00, 0.00) not ok 24 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd (9111193.420, 9111169.931, 9111247.388) ( -0.851, -24.340, 53.118) (100.00, 100.00, 100.00) torsion ( 5.825, 5.986, 5.439) ( 5.825, 5.986, 5.439) ( 0.00, 0.00, 0.00) oop ( 0.501, 0.531, 0.461) ( 0.131, 0.246, 0.076) (18.54, 15.08, 17.77) vdw (38714.775, -128171.212, 161674.185) (38713.054, -128168.429, 161680.303) ( 0.00, 0.00, 0.00) electro ( 4.300, -13.223, 12.568) ( 4.300, -13.223, 12.568) ( 0.00, 0.00, 0.00) 28 ( 0.650, 0.046, -0.911) ( 0.651, 0.046, -0.910) ( 0.05, 0.00, 0.17) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.511, -1.902, -1.426) ( 2.511, -1.902, -1.426) ( 0.00, 0.00, 0.00) electro ( -0.176, 0.166, 0.216) ( -0.176, 0.166, 0.216) ( 0.00, 0.00, 0.00) 29 ( 0.527, 0.651, 0.802) ( 0.509, 0.628, 0.804) ( 0.93, 1.51, 0.12) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.722, -5.026, 8.181) ( 5.722, -5.026, 8.181) ( 0.00, 0.00, 0.00) electro ( -0.142, -0.008, -0.166) ( -0.142, -0.008, -0.166) ( 0.00, 0.00, 0.00) 30 ( 3.634, 6.184, 1.035) ( 3.632, 6.182, 1.039) ( 0.04, 0.04, 0.35) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( 4.282, 5.687, 0.050) ( 4.282, 5.687, 0.050) ( 0.00, 0.00, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 0.258, -0.528) ( -0.333, 0.258, -0.528) ( 0.00, 0.00, 0.00) electro ( -0.143, 0.099, -0.213) ( -0.143, 0.099, -0.213) ( 0.00, 0.00, 0.00) 31 ( -0.752, 0.417, 0.358) ( -0.755, 0.413, 0.359) ( 0.18, 0.19, 0.04) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.562, -0.420, -0.303) ( 0.562, -0.420, -0.303) ( 0.00, 0.00, 0.00) electro ( 0.119, -0.072, -0.120) ( 0.118, -0.072, -0.120) ( 0.00, 0.00, 0.00) 32 ( 1.273, -4.860, 3.318) ( 1.333, -4.874, 3.287) ( 4.71, 0.30, 0.93) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.913, 0.147, 8.202) ( 4.913, 0.147, 8.202) ( 0.00, 0.00, 0.00) electro ( -1.023, 1.562, -0.582) ( -1.023, 1.562, -0.582) ( 0.00, 0.00, 0.00) 33 ( 0.776, -5.246, 1.950) ( 0.810, -5.253, 1.935) ( 2.64, 0.12, 0.75) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 3.036, 8.653, -7.058) ( 3.036, 8.653, -7.058) ( 0.00, 0.00, 0.00) electro ( -0.656, 1.718, -0.166) ( -0.656, 1.718, -0.166) ( 0.00, 0.00, 0.00) 34 ( -1.191, 1.049, -3.286) ( -1.184, 1.054, -3.280) ( 0.51, 0.48, 0.18) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.784, 1.520, -7.069) ( -3.784, 1.520, -7.069) ( 0.00, 0.00, 0.00) electro ( 0.718, -0.519, 0.951) ( 0.718, -0.519, 0.951) ( 0.00, 0.00, 0.00) 35 ( 0.298, 0.222, 0.052) ( 0.299, 0.222, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.044, 0.002, -0.047) ( -0.044, 0.002, -0.047) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.430, 0.172, 0.121) ( 0.431, 0.174, 0.123) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.718, 2.434, -1.601) ( -1.718, 2.434, -1.601) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.354, -0.013, 0.063) ( 0.357, -0.013, 0.063) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.158, -3.221) ( 0.326, 2.158, -3.221) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 26 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.100, 0.485, 83.614) (-38258.994, 21563.421, 165.812) (383964.53, 1046847.83, 98.31) bond (-29831.968, 5572.039, -8913.962) (-29831.750, 5572.098, -8913.899) ( 0.00, 0.00, 0.00) angle (-450.388, -113.131, -14.236) (-450.389, -113.129, -14.237) ( 0.00, 0.00, 0.01) strbnd (107.554, -3.344, 9.346) (107.555, -3.344, 9.346) ( 0.00, 0.01, 0.00) torsion ( 17.151, -13.512, -54.608) ( 17.151, -13.512, -54.608) ( 0.00, 0.00, 0.00) oop ( 6.134, -1.911, -13.267) ( 2.175, 0.370, -4.610) (64.54, 119.35, 65.25) vdw (-8104.946, 16121.853, 9144.546) (-8104.934, 16122.229, 9144.594) ( 0.00, 0.00, 0.00) electro ( 1.198, -1.291, -0.775) ( 1.198, -1.291, -0.775) ( 0.00, 0.00, 0.00) 2 (392.715, -60.303, 134.007) (393.686, -60.354, 131.257) ( 0.25, 0.08, 2.05) bond ( 91.385, -82.506, 29.265) ( 91.389, -82.501, 29.266) ( 0.00, 0.01, 0.00) angle (212.621, 123.983, 28.210) (212.621, 123.985, 28.210) ( 0.00, 0.00, 0.00) strbnd (100.530, -97.520, 54.563) (100.531, -97.521, 54.564) ( 0.00, 0.00, 0.00) torsion ( -6.925, -4.182, 7.352) ( -6.925, -4.182, 7.353) ( 0.00, 0.00, 0.01) oop ( -2.039, -0.287, 7.142) ( -1.073, -0.345, 4.390) (47.38, 1.66, 38.53) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 3 ( 2.095, 264.722, -31.992) ( 2.258, 263.940, -34.540) ( 7.81, 0.30, 7.97) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( 92.072, 209.513, -54.610) ( 92.074, 209.515, -54.611) ( 0.00, 0.00, 0.00) strbnd (-87.339, 38.588, -21.619) (-87.339, 38.588, -21.619) ( 0.00, 0.00, 0.00) torsion ( -2.251, 11.361, 37.275) ( -2.251, 11.361, 37.276) ( 0.00, 0.00, 0.00) oop ( -0.498, 0.519, 3.726) ( -0.342, -0.270, 1.177) ( 7.79, 40.90, 68.41) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 4 (7940.143, -16189.880, -9156.544) (7940.162, -16189.497, -9156.504) ( 0.00, 0.00, 0.00) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( -1.594, -1.132, 6.948) ( -1.594, -1.132, 6.949) ( 0.00, 0.00, 0.01) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw (7953.506, -16196.011, -9162.158) (7953.517, -16195.637, -9162.110) ( 0.00, 0.00, 0.00) electro ( -0.047, 1.155, 0.650) ( -0.047, 1.155, 0.650) ( 0.00, 0.00, 0.00) 5 (-137.226, -117.782, -88.042) (-137.189, -117.740, -88.149) ( 0.03, 0.04, 0.12) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle (-44.209, -119.259, -66.445) (-44.208, -119.256, -66.445) ( 0.00, 0.00, 0.00) strbnd (-87.878, -7.880, -31.146) (-87.878, -7.880, -31.146) ( 0.00, 0.00, 0.00) torsion ( -1.401, -2.008, 4.060) ( -1.401, -2.008, 4.060) ( 0.00, 0.00, 0.01) oop ( -0.411, 0.050, 3.351) ( -0.380, 0.088, 3.243) ( 1.28, 0.19, 3.22) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 6 (1853.732, 946.728, 1052.817) (1862.594, 942.801, 1041.219) ( 0.48, 0.41, 1.10) bond (1641.110, 912.890, 930.917) (1641.139, 912.903, 930.928) ( 0.00, 0.00, 0.00) angle (164.594, -64.081, 19.931) (164.593, -64.079, 19.930) ( 0.00, 0.00, 0.00) strbnd (104.505, 87.713, 44.641) (104.505, 87.713, 44.641) ( 0.00, 0.00, 0.00) torsion (-38.544, 18.217, 49.672) (-38.543, 18.218, 49.672) ( 0.00, 0.01, 0.00) oop (-10.131, 3.298, 12.546) ( -1.298, -0.645, 0.938) (87.19, 119.54, 92.52) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 7 ( 41.915, -37.532, -6.991) ( 41.925, -37.521, -7.006) ( 0.02, 0.03, 0.21) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 43.412, -42.322, -7.926) ( 43.412, -42.321, -7.926) ( 0.00, 0.00, 0.00) electro ( 0.080, -0.544, 0.099) ( 0.080, -0.544, 0.099) ( 0.00, 0.00, 0.00) 8 ( 49.094, -32.977, 7.730) ( 48.873, -33.086, 8.113) ( 0.45, 0.33, 4.95) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( 22.370, 5.015, 36.895) ( 22.370, 5.015, 36.896) ( 0.00, 0.01, 0.00) strbnd ( 21.002, -53.641, -13.011) ( 21.002, -53.641, -13.012) ( 0.00, 0.00, 0.00) torsion ( 5.833, 2.371, -6.543) ( 5.833, 2.371, -6.543) ( 0.00, 0.00, 0.00) oop ( 0.374, 0.679, -3.283) ( 0.151, 0.565, -2.903) ( 8.33, 7.76, 11.57) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 9 ( -2.860, -3.219, -0.430) ( -2.855, -3.213, -0.425) ( 0.20, 0.18, 0.23) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( -1.004, -0.146, -0.407) ( -1.004, -0.146, -0.407) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.165, 4.386, -2.232) ( -2.165, 4.386, -2.232) ( 0.00, 0.00, 0.00) electro ( 0.175, 0.016, -0.049) ( 0.175, 0.016, -0.049) ( 0.00, 0.00, 0.00) 10 ( 91.435, 103.178, 15.906) ( 91.462, 103.204, 15.824) ( 0.03, 0.02, 0.52) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 1.534, 1.215, -6.090) ( 1.534, 1.215, -6.089) ( 0.00, 0.00, 0.00) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 93.749, 106.314, 22.610) ( 93.750, 106.315, 22.610) ( 0.00, 0.00, 0.00) electro ( -0.201, -0.204, -0.061) ( -0.201, -0.204, -0.061) ( 0.00, 0.00, 0.00) 11 (27701.629, -6327.249, 7861.627) (27701.590, -6327.226, 7862.491) ( 0.00, 0.00, 0.01) bond (28130.667, -6421.686, 7957.913) (28130.863, -6421.634, 7957.970) ( 0.00, 0.00, 0.00) angle (-16.063, -7.521, 42.225) (-16.061, -7.520, 42.226) ( 0.01, 0.02, 0.00) strbnd (-410.374, 101.505, -132.861) (-410.376, 101.504, -132.862) ( 0.00, 0.00, 0.00) torsion ( 1.292, 1.595, -3.280) ( 1.292, 1.595, -3.280) ( 0.00, 0.00, 0.00) oop ( 0.429, 0.111, -1.426) ( 0.194, 0.081, -0.619) (10.08, 0.33, 56.60) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 12 ( 0.725, -9.664, 1.647) ( 0.737, -9.661, 1.619) ( 0.91, 0.03, 1.70) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.554, 14.356, -2.771) ( -5.553, 14.356, -2.771) ( 0.00, 0.00, 0.00) electro ( 0.023, -0.270, 0.060) ( 0.023, -0.270, 0.060) ( 0.00, 0.00, 0.00) 13 ( 2.467, -6.092, 1.092) ( 2.474, -6.085, 1.095) ( 0.27, 0.12, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.286, 7.765, -0.420) ( 7.286, 7.765, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.107, 0.147, -0.005) ( 0.107, 0.147, -0.005) ( 0.00, 0.00, 0.00) 14 ( -0.725, -2.363, 0.158) ( -0.718, -2.356, 0.163) ( 0.49, 0.28, 0.07) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.837, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.196, 0.068, -0.027) ( -0.196, 0.068, -0.027) ( 0.00, 0.00, 0.00) 15 ( 2.265, -0.167, 0.224) ( 2.272, -0.161, 0.223) ( 0.30, 0.11, 0.02) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.008, -14.658, 2.894) ( 6.008, -14.658, 2.894) ( 0.00, 0.00, 0.00) electro ( 0.261, -0.028, 0.037) ( 0.261, -0.028, 0.037) ( 0.00, 0.00, 0.00) 16 ( 12.489, 1.001, 1.040) ( 12.494, 1.011, 1.063) ( 0.04, 1.06, 2.17) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.727, -9.343, 0.835) ( -5.727, -9.343, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.034, 0.299, -0.036) ( -0.034, 0.299, -0.036) ( 0.00, 0.00, 0.00) 17 (-13.164, 41.893, -7.587) (-13.153, 41.894, -7.632) ( 0.08, 0.00, 0.59) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.790, 1.377, -1.830) (-15.790, 1.377, -1.830) ( 0.00, 0.00, 0.00) electro ( -0.113, -0.268, -0.015) ( -0.113, -0.268, -0.015) ( 0.00, 0.00, 0.00) 18 ( 44.478, -1.542, 2.308) ( 44.473, -1.516, 2.430) ( 0.01, 1.70, 5.29) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.251, -9.670, 0.164) ( 5.251, -9.670, 0.164) ( 0.00, 0.00, 0.00) electro ( -0.082, 0.103, -0.021) ( -0.082, 0.103, -0.021) ( 0.00, 0.00, 0.00) 19 ( 68.988, 18.249, -0.383) ( 69.014, 18.213, -0.680) ( 0.04, 0.20, 11.39) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.500, 0.055, -3.366) ( 3.500, 0.055, -3.366) ( 0.00, 0.00, 0.00) electro ( -0.217, -0.012, 0.076) ( -0.217, -0.012, 0.076) ( 0.00, 0.00, 0.00) 20 (-66.635, 0.958, -3.851) (-66.641, 0.990, -3.682) ( 0.01, 3.06, 4.37) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.070, -0.048, -0.473) ( 0.070, -0.048, -0.473) ( 0.00, 0.00, 0.00) electro ( 0.410, -0.305, 0.285) ( 0.410, -0.305, 0.285) ( 0.00, 0.00, 0.00) 21 (-39.812, -34.087, 0.286) (-39.814, -34.064, 0.406) ( 0.01, 0.07, 3.43) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -0.760, -2.161, -3.942) ( -0.760, -2.161, -3.942) ( 0.02, 0.00, 0.00) electro ( -1.443, -0.062, 0.246) ( -1.443, -0.062, 0.246) ( 0.00, 0.00, 0.00) 22 (-10.349, 3.654, -0.318) (-10.347, 3.658, -0.318) ( 0.03, 0.11, 0.02) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.919, 10.758, -1.464) ( -5.919, 10.758, -1.464) ( 0.00, 0.00, 0.00) electro ( 2.667, -0.074, -0.145) ( 2.667, -0.074, -0.145) ( 0.00, 0.00, 0.00) 23 ( 82.407, -41.018, 2.889) ( 76.811, -38.426, 10.181) ( 6.79, 6.32, 252.37) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( 11.476, -21.063, 17.723) ( 11.476, -21.062, 17.723) ( 0.00, 0.00, 0.00) strbnd ( 35.626, -4.611, 28.467) ( 35.626, -4.611, 28.466) ( 0.00, 0.00, 0.00) torsion ( 26.371, -12.267, -34.212) ( 26.371, -12.267, -34.212) ( 0.00, 0.00, 0.00) oop ( 6.304, -2.316, -9.456) ( 0.706, 0.274, -2.165) (88.80, 111.82, 77.11) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 24 ( -0.547, -1.005, 0.749) ( -0.546, -1.002, 0.750) ( 0.04, 0.32, 0.04) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.109, -2.314, 3.963) ( 0.109, -2.314, 3.963) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 3.643, -1.677, 1.501) ( 3.644, -1.676, 1.503) ( 0.04, 0.05, 0.16) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.288, -7.061, 2.657) ( 5.288, -7.061, 2.657) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.598, -0.507, 0.180) ( -0.597, -0.505, 0.182) ( 0.04, 0.08, 0.04) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.971, 6.175, -6.957) ( 0.971, 6.175, -6.957) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.050, -0.008, 0.099) ( -0.048, -0.006, 0.100) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.131, 0.520, -0.206) ( -0.131, 0.520, -0.206) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.026, -0.067, -0.161) ( 0.028, -0.065, -0.160) ( 0.01, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.042, 1.319, -0.442) ( 0.042, 1.319, -0.442) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 6.495, 3.121, 3.097) ( 6.497, 3.122, 3.098) ( 0.03, 0.04, 0.04) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 8.019, 9.436, 5.513) ( 8.019, 9.437, 5.513) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 2.051, 2.105, -0.489) ( 2.052, 2.106, -0.487) ( 0.06, 0.05, 0.12) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.151, 3.279, -0.514) ( 3.151, 3.279, -0.514) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 1.239, 3.270, 1.382) ( 1.240, 3.272, 1.384) ( 0.08, 0.06, 0.10) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.245, 4.366, 4.288) ( 6.245, 4.366, 4.288) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 68.660, -62.643, 22.984) ( 68.661, -62.640, 22.984) ( 0.00, 0.00, 0.00) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 10.350, -9.509, 2.168) ( 10.351, -9.509, 2.168) ( 0.00, 0.00, 0.02) strbnd ( 61.738, -56.412, 19.793) ( 61.737, -56.412, 19.792) ( 0.00, 0.00, 0.00) torsion ( -0.243, 0.049, 0.897) ( -0.243, 0.049, 0.897) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 62.065, -7.096, 29.602) ( 62.066, -7.095, 29.605) ( 0.00, 0.02, 0.01) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle (-12.110, 3.562, -6.700) (-12.109, 3.563, -6.700) ( 0.00, 0.01, 0.00) strbnd ( 76.902, -9.920, 37.123) ( 76.902, -9.920, 37.124) ( 0.00, 0.00, 0.00) torsion ( -0.008, -0.021, 0.011) ( -0.008, -0.021, 0.011) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 88.357, 0.397, -3.540) ( 88.358, 0.399, -3.538) ( 0.00, 0.06, 0.07) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 4.155, 0.971, 0.528) ( 4.155, 0.971, 0.528) ( 0.01, 0.03, 0.01) strbnd ( 85.941, 0.745, -3.006) ( 85.941, 0.745, -3.006) ( 0.00, 0.01, 0.00) torsion ( -0.019, -1.075, -0.801) ( -0.019, -1.075, -0.801) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.236, -1.317, 0.246) ( 1.238, -1.314, 0.248) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.160, 0.035, 0.008) ( 0.160, 0.035, 0.008) ( 0.00, 0.00, 0.00) 36 ( -2.396, 0.424, -0.414) ( -2.392, 0.425, -0.414) ( 0.15, 0.03, 0.01) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.190, -0.034, 0.024) ( 0.190, -0.034, 0.024) ( 0.00, 0.00, 0.00) 37 ( -1.437, 2.069, -0.473) ( -1.435, 2.072, -0.471) ( 0.07, 0.16, 0.09) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.006, -0.144, 0.018) ( -0.006, -0.144, 0.018) ( 0.00, 0.00, 0.00) 38 ( 1.259, -0.137, 0.325) ( 1.261, -0.134, 0.328) ( 0.13, 0.04, 0.10) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -0.327, 0.462, -0.112) ( -0.327, 0.462, -0.112) ( 0.00, 0.00, 0.00) 39 ( 8.851, -15.181, 1.988) ( 8.858, -15.184, 1.929) ( 0.09, 0.02, 2.95) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.774, -0.126, 0.439) ( 5.774, -0.126, 0.439) ( 0.00, 0.00, 0.00) electro ( -1.604, 0.883, -0.052) ( -1.604, 0.883, -0.052) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) 7 (-67.764, -92812316.176, -69623914.169) (-10601264.213, -21262952.261, 32475.721) (15644363.08, 77.09, 100.05) bond (-10601524.040, -21263430.740, 32445.033) (-10601511.269, -21263405.794, 32453.797) ( 0.00, 0.00, 0.03) angle (-19.429, -8.508, -0.333) (-19.429, -8.508, -0.333) ( 0.00, 0.00, 0.00) strbnd (266.610, 462.046, 22.145) (266.610, 462.046, 22.144) ( 0.00, 0.00, 0.00) torsion ( -0.161, 0.080, 0.040) ( -0.161, 0.080, 0.040) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.023, -0.048, 0.031) ( 0.023, -0.048, 0.031) ( 0.00, 0.00, 0.00) electro ( 0.013, -0.036, 0.041) ( 0.013, -0.036, 0.041) ( 0.00, 0.00, 0.00) 8 ( 1.171, 9.958, 24.328) ( 1.177, 9.958, 24.377) ( 0.51, 0.00, 0.20) bond ( 11.384, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.08, 0.07) angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.488, 1.260, 4.549) ( 1.488, 1.260, 4.549) ( 0.01, 0.00, 0.00) electro ( -3.419, 0.811, -1.229) ( -3.419, 0.811, -1.229) ( 0.00, 0.00, 0.00) 9 ( 8.449, -17.342, -4.098) ( 8.451, -17.340, -4.092) ( 0.03, 0.01, 0.15) bond ( 1.484, 1.599, -4.387) ( 1.486, 1.600, -4.380) ( 0.11, 0.09, 0.16) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.857, 0.960, 2.955) ( 1.858, 0.960, 2.955) ( 0.00, 0.00, 0.00) electro ( -0.688, -0.366, -1.993) ( -0.688, -0.366, -1.993) ( 0.00, 0.00, 0.00) 10 ( 12.769, 0.453, -14.806) ( 12.771, 0.464, -14.804) ( 0.02, 0.48, 0.01) bond ( 0.308, -3.129, 0.484) ( 0.309, -3.121, 0.485) ( 0.02, 0.27, 0.04) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.385, 3.368, 2.850) ( -2.385, 3.368, 2.850) ( 0.00, 0.00, 0.00) electro ( -0.469, -1.754, -1.084) ( -0.469, -1.754, -1.084) ( 0.00, 0.00, 0.00) 11 (-10.569, -8.842, -5.658) (-10.565, -8.810, -5.768) ( 0.04, 0.37, 1.94) bond ( -6.710, 1.921, 1.058) ( -6.705, 1.927, 1.060) ( 0.07, 0.30, 0.17) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw ( -9.575, 2.905, 3.012) ( -9.575, 2.905, 3.012) ( 0.00, 0.00, 0.00) electro ( -0.018, -0.015, -0.014) ( -0.018, -0.015, -0.014) ( 0.00, 0.00, 0.00) 12 (-24.098, 0.663, -1.389) (-24.088, 0.656, -1.326) ( 0.04, 0.50, 4.56) bond ( 1.921, 0.916, 0.030) ( 1.927, 0.922, 0.032) ( 0.34, 0.48, 0.01) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.752, -10.594, -1.655) ( -6.752, -10.594, -1.655) ( 0.00, 0.00, 0.00) electro ( 1.024, -0.455, -0.235) ( 1.024, -0.455, -0.235) ( 0.00, 0.00, 0.00) 13 ( 9.717, -18.074, -9.103) ( 9.725, -18.078, -9.052) ( 0.08, 0.02, 0.56) bond ( 3.557, 7.205, 1.481) ( 3.562, 7.211, 1.482) ( 0.14, 0.08, 0.03) angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) vdw ( -8.945, -9.231, -4.971) ( -8.945, -9.231, -4.971) ( 0.00, 0.00, 0.00) electro ( 0.500, -0.131, -0.024) ( 0.500, -0.131, -0.024) ( 0.00, 0.00, 0.00) 14 (-13.682, -2.410, 4.946) (-13.675, -2.384, 4.874) ( 0.05, 1.06, 1.44) bond (-26.979, 13.125, 4.297) (-26.972, 13.131, 4.300) ( 0.03, 0.04, 0.06) angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) vdw ( 1.700, -1.418, -5.301) ( 1.700, -1.418, -5.301) ( 0.01, 0.01, 0.00) electro ( 0.012, 0.098, -0.068) ( 0.012, 0.098, -0.068) ( 0.00, 0.00, 0.00) 15 ( 13.781, -14.193, -4.615) ( 13.742, -14.195, -4.436) ( 0.28, 0.01, 3.87) bond ( -5.135, -10.557, -3.032) ( -5.131, -10.553, -3.032) ( 0.08, 0.04, 0.02) angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) vdw ( 6.481, 9.337, 1.078) ( 6.481, 9.337, 1.078) ( 0.00, 0.00, 0.00) electro ( -0.450, 0.110, -0.058) ( -0.450, 0.110, -0.058) ( 0.00, 0.00, 0.00) 16 (-18.586, 20.371, 6.673) (-18.581, 20.393, 6.618) ( 0.03, 0.11, 0.82) bond ( 8.236, -4.439, -0.411) ( 8.242, -4.433, -0.410) ( 0.08, 0.14, 0.06) angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) vdw ( -7.679, 8.051, 3.528) ( -7.679, 8.052, 3.528) ( 0.00, 0.00, 0.00) electro ( 0.627, -0.431, -0.093) ( 0.627, -0.431, -0.093) ( 0.00, 0.00, 0.00) 17 ( -6.531, 20.573, 5.034) ( -6.524, 20.570, 5.058) ( 0.11, 0.01, 0.48) bond ( 2.114, 1.159, -0.091) ( 2.119, 1.164, -0.091) ( 0.22, 0.43, 0.00) angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) vdw ( 0.333, -8.190, -5.813) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) electro ( 0.012, 0.412, 0.987) ( 0.012, 0.412, 0.987) ( 0.00, 0.00, 0.00) 18 ( 4.853, -9.805, -7.647) ( 4.862, -9.800, -7.642) ( 0.17, 0.05, 0.07) bond ( 8.725, -11.934, -3.141) ( 8.729, -11.929, -3.136) ( 0.05, 0.04, 0.18) angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.252, -0.306, -0.168) ( 0.252, -0.306, -0.168) ( 0.00, 0.00, 0.00) 19 ( 3.260, -11.128, 7.781) ( 3.268, -11.121, 7.788) ( 0.23, 0.07, 0.08) bond ( 1.121, -2.082, 3.281) ( 1.125, -2.077, 3.285) ( 0.44, 0.21, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-13.462, 36.789, -6.619) (-13.284, 36.774, -7.068) ( 1.32, 0.04, 6.79) bond (-25.049, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.02) angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) electro ( 2.076, -0.154, 0.442) ( 2.076, -0.154, 0.442) ( 0.00, 0.00, 0.00) 21 ( -1.120, -2.000, -68716055.845) (1699227.358, -6351604.221, 1139597.087) (151716828.43, 317580111.05, 101.66) bond (1699274.525, -6351827.627, 1139630.242) (1699278.361, -6351816.960, 1139633.748) ( 0.00, 0.00, 0.00) angle (-55.212, -34.863, -19.639) (-55.212, -34.863, -19.639) ( 0.00, 0.00, 0.00) strbnd ( 4.505, 247.739, -17.582) ( 4.505, 247.739, -17.582) ( 0.00, 0.00, 0.00) torsion ( -0.331, 0.060, 0.829) ( -0.331, 0.060, 0.829) ( 0.00, 0.00, 0.00) oop ( -0.025, 0.005, 0.065) ( -0.013, 0.003, 0.033) ( 0.03, 0.00, 0.21) vdw ( 0.012, 0.282, 0.734) ( 0.012, 0.282, 0.734) ( 0.00, 0.00, 0.00) electro ( 0.037, -0.481, -1.035) ( 0.037, -0.481, -1.035) ( 0.00, 0.00, 0.00) 22 (-487627.712, 1271082.403, -290279.917) (-487626.608, 1271084.933, -290279.170) ( 0.00, 0.00, 0.00) bond (-487481.636, 1271507.771, -290258.496) (-487480.588, 1271510.310, -290257.617) ( 0.00, 0.00, 0.00) angle (-210.823, 47.782, -85.270) (-210.822, 47.784, -85.272) ( 0.00, 0.00, 0.00) strbnd ( 65.696, -487.510, 65.734) ( 65.696, -487.510, 65.735) ( 0.00, 0.00, 0.00) torsion ( 1.021, -0.181, -2.529) ( 1.021, -0.181, -2.528) ( 0.01, 0.00, 0.04) oop ( -0.108, 0.021, 0.275) ( -0.055, 0.011, 0.142) ( 0.57, 0.02, 3.63) vdw ( -2.056, 15.026, 0.262) ( -2.056, 15.027, 0.262) ( 0.00, 0.00, 0.00) electro ( 0.196, -0.505, 0.108) ( 0.196, -0.505, 0.108) ( 0.00, 0.00, 0.00) 23 ( 30.863, 201.689, -6.466) ( 30.848, 201.699, -6.405) ( 0.05, 0.00, 0.93) bond ( -0.605, -30.984, 1.772) ( -0.599, -30.977, 1.774) ( 0.36, 0.02, 0.14) angle (-34.296, -3.915, -12.567) (-34.293, -3.913, -12.566) ( 0.01, 0.05, 0.00) strbnd ( 61.691, 229.877, 3.427) ( 61.690, 229.876, 3.426) ( 0.00, 0.00, 0.02) torsion ( 0.027, 0.011, -0.063) ( 0.028, 0.011, -0.062) ( 0.00, 0.00, 0.01) oop ( 0.078, -0.012, -0.204) ( 0.056, -0.008, -0.145) ( 0.17, 0.00, 1.19) vdw ( 4.758, 7.546, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) electro ( -0.792, -0.836, -0.256) ( -0.792, -0.836, -0.256) ( 0.00, 0.00, 0.00) 24 ( -3.551, 43.774, -3.697) ( -3.473, 43.770, -3.866) ( 2.19, 0.01, 4.56) bond ( -7.129, 36.475, -5.032) ( -7.118, 36.481, -5.030) ( 0.15, 0.02, 0.04) angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) torsion ( 0.011, -0.008, 0.003) ( 0.011, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) vdw ( -1.732, -3.324, -0.453) ( -1.732, -3.324, -0.453) ( 0.00, 0.00, 0.00) electro ( -0.706, 0.380, -0.402) ( -0.706, 0.380, -0.402) ( 0.00, 0.00, 0.00) 25 ( 77.836, 232.941, 15.230) ( 77.792, 232.962, 15.372) ( 0.06, 0.01, 0.93) bond ( 8.282, 2.131, 2.724) ( 8.290, 2.140, 2.727) ( 0.09, 0.44, 0.12) angle ( -6.689, -46.382, 0.991) ( -6.688, -46.379, 0.991) ( 0.02, 0.01, 0.03) strbnd ( 66.595, 283.301, 3.825) ( 66.595, 283.301, 3.824) ( 0.00, 0.00, 0.02) torsion ( -0.009, 0.038, -0.040) ( -0.008, 0.038, -0.039) ( 0.00, 0.00, 0.00) oop ( 0.315, -0.065, -0.799) ( 0.260, -0.055, -0.662) ( 1.70, 0.07, 10.99) vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.734, 8.017) ( 0.00, 0.01, 0.00) electro ( 0.383, 1.651, 0.514) ( 0.383, 1.651, 0.514) ( 0.00, 0.00, 0.00) 26 (100.626, 68.186, 38.345) (100.549, 68.211, 38.564) ( 0.08, 0.04, 0.57) bond (-24.694, 9.520, -10.385) (-24.690, 9.523, -10.387) ( 0.02, 0.03, 0.02) angle (329.622, -8.240, 128.724) (329.624, -8.238, 128.722) ( 0.00, 0.03, 0.00) strbnd (-205.403, 67.232, -87.311) (-205.404, 67.231, -87.310) ( 0.00, 0.00, 0.00) torsion ( 0.169, -0.084, -0.497) ( 0.170, -0.084, -0.496) ( 0.00, 0.00, 0.05) oop ( 0.253, -0.051, -0.650) ( 0.168, -0.035, -0.434) ( 2.15, 0.09, 14.00) vdw ( 0.759, -0.385, 8.492) ( 0.759, -0.385, 8.492) ( 0.00, 0.00, 0.00) electro ( -0.078, 0.198, -0.024) ( -0.078, 0.198, -0.024) ( 0.00, 0.00, 0.00) 27 ( 40.691, 22.274, 14.113) ( 40.710, 22.276, 14.084) ( 0.05, 0.01, 0.20) bond ( 18.801, -4.832, 7.512) ( 18.809, -4.830, 7.512) ( 0.04, 0.06, 0.01) angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) torsion ( 0.013, -0.000, -0.037) ( 0.014, -0.000, -0.037) ( 0.00, 0.00, 0.00) oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) vdw ( 0.848, -1.551, 0.879) ( 0.848, -1.551, 0.879) ( 0.01, 0.00, 0.00) electro ( -0.482, -1.289, -0.201) ( -0.482, -1.289, -0.201) ( 0.00, 0.00, 0.00) 28 ( 12.185, -34.386, 6.710) ( 12.186, -34.382, 6.722) ( 0.01, 0.01, 0.18) bond ( 10.458, 12.302, 2.952) ( 10.462, 12.307, 2.950) ( 0.04, 0.03, 0.06) angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.000, -0.026) ( 0.010, 0.000, -0.025) ( 0.00, 0.00, 0.00) oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) vdw (-267248.632, -267252.741, -267239.092) ( 0.028, -4.081, 9.568) (100.00, 100.00, 100.00) electro ( -0.050, 0.675, -1.099) ( -0.050, 0.675, -1.099) ( 0.00, 0.00, 0.00) 29 ( 15.450, 4.762, 3.140) ( 15.440, 4.770, 3.191) ( 0.06, 0.16, 1.64) bond ( 4.739, -2.006, 1.988) ( 4.745, -2.005, 1.987) ( 0.14, 0.03, 0.04) angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) torsion ( 0.837, -0.126, -2.126) ( 0.837, -0.126, -2.126) ( 0.00, 0.00, 0.00) oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) vdw ( -0.482, -2.328, -0.028) ( -0.482, -2.328, -0.028) ( 0.00, 0.00, 0.00) electro ( -2.266, -0.851, -0.763) ( -2.266, -0.851, -0.763) ( 0.00, 0.00, 0.00) 30 (-1115826.944, 1080319.765, -89151.996) (-1115824.878, 1080321.762, -89151.076) ( 0.00, 0.00, 0.00) bond (-1117062.002, 1081297.775, -89523.940) (-1117059.918, 1081299.786, -89523.054) ( 0.00, 0.00, 0.00) angle ( -3.329, 104.084, 91.082) ( -3.327, 104.084, 91.083) ( 0.05, 0.00, 0.00) strbnd (1233.857, -1086.597, 282.299) (1233.850, -1086.602, 282.303) ( 0.00, 0.00, 0.00) torsion ( 1.150, 0.990, -2.393) ( 1.150, 0.990, -2.393) ( 0.00, 0.00, 0.00) oop ( 0.011, 0.005, -0.072) ( -0.004, -0.008, -0.044) ( 0.02, 0.01, 0.20) vdw ( 2.600, 3.699, 0.703) ( 2.600, 3.699, 0.703) ( 0.00, 0.00, 0.00) electro ( 0.771, -0.187, 0.327) ( 0.771, -0.187, 0.327) ( 0.00, 0.00, 0.00) 31 ( -2.350, -1.320, 9.091) ( -2.329, -1.317, 9.061) ( 0.87, 0.25, 0.33) bond ( 2.316, -1.012, 0.463) ( 2.320, -1.009, 0.466) ( 0.17, 0.29, 0.13) angle ( 0.219, -255016.022, -352916.008) ( 42.475, 108.343, 22.796) (924.10, 100.04, 100.01) strbnd (-337.753, -537.570, -14.024) (-337.753, -537.570, -14.024) ( 0.00, 0.00, 0.00) torsion ( 1.617, -0.936, -3.198) ( 1.617, -0.936, -3.198) ( 0.00, 0.00, 0.00) oop ( 0.315, -0.193, -0.720) ( 0.073, -0.036, -0.209) ( 7.63, 3.02, 36.83) vdw (-1277.516, 1272.102, -1210.069) (-1277.485, 1272.119, -1210.066) ( 0.00, 0.00, 0.00) electro ( -0.026, 1.487, -0.829) ( -0.026, 1.487, -0.829) ( 0.00, 0.00, 0.00) 32 (-127437.684, -195804.155, 45461.348) (-127437.304, -195803.535, 45461.566) ( 0.00, 0.00, 0.00) bond (-127511.828, -196182.384, 45570.296) (-127511.448, -196181.761, 45570.518) ( 0.00, 0.00, 0.00) angle (-123.224, -59.370, -111.572) (-123.222, -59.369, -111.571) ( 0.00, 0.00, 0.00) strbnd (198.497, 437.203, 5.806) (198.498, 437.201, 5.804) ( 0.00, 0.00, 0.05) torsion ( 0.013, -0.456, -1.675) ( 0.013, -0.456, -1.675) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.145, 0.849, -1.510) ( -1.145, 0.849, -1.510) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 13.240, -14.836, -40.802) ( 13.245, -14.829, -40.798) ( 0.04, 0.05, 0.01) bond ( -0.256, 0.739, -0.064) ( -0.253, 0.744, -0.060) ( 0.08, 0.33, 0.02) angle ( 70.370, 47.089, -69.035) ( 70.372, 47.091, -69.033) ( 0.00, 0.00, 0.00) strbnd (-56.304, -63.970, 36.082) (-56.304, -63.971, 36.081) ( 0.00, 0.00, 0.00) torsion ( 0.372, 1.129, -1.442) ( 0.372, 1.129, -1.442) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.941, 0.178, -6.345) ( -0.941, 0.178, -6.345) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 3.864, -11.207, 1.393) ( 3.865, -11.203, 1.393) ( 0.02, 0.04, 0.02) bond ( 5.169, -14.114, 0.696) ( 5.169, -14.113, 0.695) ( 0.00, 0.01, 0.04) angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.751, 1.885, 2.802) ( -3.751, 1.885, 2.802) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 3.198, 4.356, -12.547) ( 3.198, 4.356, -12.545) ( 0.00, 0.01, 0.01) bond ( 3.564, 5.537, -13.769) ( 3.564, 5.537, -13.769) ( 0.02, 0.01, 0.00) angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.059, -1.032, 0.029) ( -3.059, -1.032, 0.029) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 13.663, -1.174, -2.143) ( 13.664, -1.175, -2.142) ( 0.01, 0.06, 0.02) bond ( 14.947, -0.870, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.11, 0.01) angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) torsion ( 0.058, 0.258, 0.292) ( 0.058, 0.258, 0.292) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.531, -0.371, 0.127) ( -0.531, -0.371, 0.127) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -5.351, 11.042, -2.277) ( -5.350, 11.044, -2.277) ( 0.01, 0.02, 0.02) bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.00, 0.02, 0.01) angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) torsion (-50669.264, -50669.281, -50669.273) ( 0.007, -0.009, -0.001) (100.00, 100.00, 100.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.983, 19.893, -22.047) ( 6.983, 19.894, -22.047) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( -3.180, -5.975, 12.165) ( -3.182, -5.976, 12.168) ( 0.07, 0.01, 0.02) bond ( -3.386, -5.367, 13.737) ( -3.388, -5.369, 13.739) ( 0.08, 0.02, 0.01) angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) torsion ( 0.122, -0.363, -0.112) ( 0.122, -0.363, -0.112) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.300, -0.177, -0.578) ( 0.300, -0.177, -0.578) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -5.034, 11.134, -2.414) ( -5.036, 11.136, -2.413) ( 0.04, 0.02, 0.03) bond ( -5.174, 13.998, -0.757) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.04) angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) torsion ( -1.018, -0.350, 0.488) ( -1.018, -0.350, 0.488) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.057, -1.601, -2.662) ( 2.057, -1.601, -2.662) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (-14.354, -0.221, 0.480) (-14.354, -0.220, 0.479) ( 0.00, 0.02, 0.03) bond (-15.163, 0.764, 2.377) (-15.158, 0.766, 2.378) ( 0.03, 0.12, 0.05) angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.007, -0.053, -4.267) ( 0.007, -0.053, -4.266) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 4.150, -11.119, 1.289) ( 4.151, -11.115, 1.289) ( 0.01, 0.04, 0.02) bond ( 4.150, -14.363, 1.796) ( 4.150, -14.360, 1.795) ( 0.00, 0.02, 0.05) angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.313, 3.279, -3.477) ( 2.313, 3.279, -3.477) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 (2896739.714, 6657919.538, -23622.409) (2896743.146, 6657926.908, -23619.894) ( 0.00, 0.00, 0.01) bond (2896790.227, 6657973.394, -23628.880) (2896793.659, 6657980.763, -23626.367) ( 0.00, 0.00, 0.01) angle ( 35.497, -15.472, -7.856) ( 35.497, -15.472, -7.856) ( 0.00, 0.00, 0.00) strbnd (-83.470, -36.051, 17.129) (-83.470, -36.051, 17.129) ( 0.00, 0.00, 0.00) torsion ( -0.681, 0.295, -0.308) ( -0.681, 0.295, -0.308) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.859, -2.627, -2.491) ( -1.859, -2.627, -2.491) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 (3399840.795, 5742098.978, -64461.756) (3399844.581, 5742105.391, -64459.387) ( 0.00, 0.00, 0.00) bond (3399847.245, 5742172.951, -64463.508) (3399851.033, 5742179.365, -64461.138) ( 0.00, 0.00, 0.00) angle (-44.761, 26.508, 0.529) (-44.761, 26.508, 0.528) ( 0.00, 0.00, 0.01) strbnd ( 39.866, -100.226, 3.649) ( 39.866, -100.226, 3.649) ( 0.00, 0.00, 0.01) torsion ( -0.145, 0.088, 0.222) ( -0.145, 0.088, 0.222) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.413, -0.345, -2.649) ( -1.413, -0.345, -2.649) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 (2382894.060, 4805150.944, 415633.875) (2382897.031, 4805156.771, 415635.942) ( 0.00, 0.00, 0.00) bond (2382925.521, 4805214.094, 415602.712) (2382928.492, 4805219.921, 415604.779) ( 0.00, 0.00, 0.00) angle ( 1.512, 4.392, -59.447) ( 1.512, 4.392, -59.447) ( 0.01, 0.00, 0.00) strbnd (27493.179, 25821.814, 25853.660) (-103.360, -80.221, -49.989) (100.38, 100.31, 100.19) torsion ( -0.016, 0.009, 0.020) ( -0.016, 0.009, 0.020) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw (23278.146, 40604.074, -5122.185) (23278.331, 40605.670, -5122.529) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 7.777, 7.328, 1.910) ( 7.779, 7.334, 1.901) ( 0.03, 0.07, 0.51) bond ( 9.306, 9.279, 2.085) ( 9.308, 9.282, 2.085) ( 0.03, 0.03, 0.01) angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) vdw ( 0.617, -1.926, -0.164) ( 0.617, -1.926, -0.164) ( 0.00, 0.00, 0.00) electro ( -0.783, -0.252, 0.029) ( -0.783, -0.252, 0.029) ( 0.00, 0.00, 0.00) 46 ( -0.970, 8.635, 2.117) ( -0.969, 8.643, 2.107) ( 0.08, 0.09, 0.49) bond ( -2.235, 11.174, 2.916) ( -2.236, 11.177, 2.918) ( 0.05, 0.02, 0.05) angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) vdw ( -6.682, -0.727, -0.915) ( -6.682, -0.727, -0.915) ( 0.00, 0.00, 0.00) electro ( 0.039, -0.237, -0.079) ( 0.039, -0.237, -0.079) ( 0.00, 0.00, 0.00) 47 (-1935.288, 1950.830, 1700.382) (-1935.228, 1950.846, 1700.429) ( 0.00, 0.00, 0.00) bond ( 3.393, -11.785, -3.277) ( 3.394, -11.781, -3.275) ( 0.03, 0.04, 0.05) angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) vdw (-1941.461, 1958.533, 1703.332) (-1941.399, 1958.557, 1703.342) ( 0.00, 0.00, 0.00) electro ( 0.075, 0.784, 0.864) ( 0.075, 0.784, 0.864) ( 0.00, 0.00, 0.00) 48 (-12.818, -1.858, 2.518) (-12.814, -1.855, 2.521) ( 0.03, 0.16, 0.10) bond (-14.576, -0.383, 3.433) (-14.573, -0.381, 3.434) ( 0.02, 0.08, 0.03) angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.413, 0.350, -0.714) ( 0.413, 0.350, -0.714) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 5.084, 1.580, 9.404) ( 5.085, 1.583, 9.407) ( 0.01, 0.25, 0.03) bond ( 5.282, 5.245, 8.965) ( 5.283, 5.247, 8.965) ( 0.00, 0.03, 0.00) angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.843, -3.382, -3.063) ( 5.843, -3.382, -3.063) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -4.137, 12.027, -0.343) ( -4.133, 12.031, -0.341) ( 0.09, 0.04, 0.05) bond ( -5.004, 12.796, 0.969) ( -5.002, 12.800, 0.970) ( 0.04, 0.03, 0.18) angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 12.052, 2.405, -2.801) ( 12.058, 2.407, -2.799) ( 0.05, 0.06, 0.08) bond ( 11.866, 0.948, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.14, 0.03) angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.854, -3.281, 3.387) ( 1.854, -3.281, 3.387) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -7.406, -4.016, -9.315) ( -7.403, -4.012, -9.313) ( 0.03, 0.09, 0.02) bond ( -6.877, -6.421, -10.084) ( -6.875, -6.420, -10.081) ( 0.02, 0.01, 0.03) angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.246, -0.686, 1.314) ( 0.246, -0.686, 1.314) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 13.977, -9.198, 4.928) ( 13.993, -9.199, 4.898) ( 0.11, 0.00, 0.60) bond ( 1.223, -10.271, 1.445) ( 1.222, -10.266, 1.446) ( 0.10, 0.05, 0.02) angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) torsion ( 0.518, -0.122, -1.304) ( 0.518, -0.122, -1.304) ( 0.00, 0.00, 0.02) oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) vdw ( 4.600, 1.023, 2.666) ( 4.601, 1.023, 2.666) ( 0.00, 0.00, 0.00) electro ( 1.582, 0.770, -0.424) ( 1.582, 0.770, -0.424) ( 0.00, 0.00, 0.00) 54 (-447.245, 154.740, -39.549) (-447.244, 154.744, -39.546) ( 0.00, 0.00, 0.01) bond ( -4.260, -12.231, -0.602) ( -4.260, -12.231, -0.605) ( 0.01, 0.00, 0.15) angle (100.837, -35.575, 9.188) (100.839, -35.575, 9.188) ( 0.00, 0.00, 0.00) strbnd (-546.030, 202.475, -48.848) (-546.031, 202.477, -48.847) ( 0.00, 0.00, 0.00) torsion ( 0.009, 0.001, -0.093) ( 0.009, 0.001, -0.093) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.200, 0.072, 0.809) ( 2.200, 0.072, 0.809) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 (-269.832, 298.381, -472.805) (-269.832, 298.381, -472.802) ( 0.00, 0.00, 0.00) bond ( -7.661, 6.780, 8.105) ( -7.659, 6.781, 8.105) ( 0.02, 0.02, 0.00) angle (-15.632, 16.669, -28.719) (-15.632, 16.669, -28.719) ( 0.00, 0.00, 0.00) strbnd (-249.712, 273.676, -452.047) (-249.715, 273.674, -452.044) ( 0.00, 0.00, 0.00) torsion ( 0.124, 0.129, 0.009) ( 0.124, 0.129, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.049, 1.129, -0.153) ( 3.049, 1.129, -0.153) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-443.272, 357.579, 146.700) (-443.271, 357.580, 146.707) ( 0.00, 0.00, 0.00) bond ( -0.177, 5.186, -12.000) ( -0.178, 5.185, -11.998) ( 0.02, 0.01, 0.02) angle ( -3.065, 2.253, 1.020) ( -3.064, 2.254, 1.020) ( 0.01, 0.02, 0.01) strbnd (-442.295, 348.816, 155.748) (-442.295, 348.815, 155.749) ( 0.00, 0.00, 0.00) torsion ( 0.105, 0.113, 0.047) ( 0.105, 0.113, 0.047) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.162, 1.214, 1.888) ( 2.162, 1.214, 1.888) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 (-192439.605, -357735.147, -60883.819) (-192439.084, -357734.141, -60883.473) ( 0.00, 0.00, 0.00) bond (-192469.321, -357791.319, -60927.150) (-192468.800, -357790.314, -60926.806) ( 0.00, 0.00, 0.00) angle (-38.702, 6.601, 83.497) (-38.702, 6.601, 83.497) ( 0.00, 0.00, 0.00) strbnd ( 70.579, 48.389, -40.753) ( 70.579, 48.389, -40.753) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.000, -0.000) ( -0.001, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.160, 1.183, 0.590) ( -2.160, 1.183, 0.590) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 (-51253.170, -100931.399, -10265.526) (-51252.964, -100930.963, -10265.398) ( 0.00, 0.00, 0.00) bond (-51257.010, -101007.618, -10265.474) (-51256.806, -101007.184, -10265.347) ( 0.00, 0.00, 0.00) angle (-92.661, 47.804, -7.690) (-92.662, 47.804, -7.691) ( 0.00, 0.00, 0.00) strbnd ( 98.597, 27.297, 6.223) ( 98.598, 27.297, 6.223) ( 0.00, 0.00, 0.00) torsion ( 0.391, -0.215, 0.167) ( 0.391, -0.215, 0.167) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.485, 1.335, 1.249) ( -2.485, 1.335, 1.249) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 68.854, -146.298, 45.113) ( 68.855, -146.298, 45.111) ( 0.00, 0.00, 0.01) bond (-12.830, -7.728, 1.305) (-12.828, -7.727, 1.306) ( 0.01, 0.01, 0.05) angle ( 18.067, -28.228, 10.458) ( 18.067, -28.228, 10.458) ( 0.00, 0.00, 0.00) strbnd ( 63.573, -113.125, 33.948) ( 63.574, -113.126, 33.947) ( 0.00, 0.00, 0.00) torsion ( -0.135, 0.475, 1.489) ( -0.135, 0.475, 1.489) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.177, 2.307, -2.090) ( 0.177, 2.307, -2.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-68.796, -92.220, 21.683) (-68.793, -92.219, 21.685) ( 0.00, 0.00, 0.01) bond ( 11.328, -9.355, 4.396) ( 11.332, -9.353, 4.398) ( 0.04, 0.02, 0.05) angle ( 11.019, 13.131, -0.465) ( 11.019, 13.132, -0.465) ( 0.00, 0.00, 0.01) strbnd (-90.710, -96.833, 18.009) (-90.710, -96.834, 18.009) ( 0.00, 0.00, 0.00) torsion ( -0.184, -0.133, 0.190) ( -0.184, -0.133, 0.190) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.251, 0.970, -0.447) ( -0.251, 0.970, -0.447) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.407, -1.852, 12.609) ( -1.406, -1.849, 12.616) ( 0.04, 0.15, 0.05) bond ( -1.244, -3.976, 13.097) ( -1.242, -3.974, 13.099) ( 0.18, 0.04, 0.02) angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) torsion ( 0.205, -0.007, 0.017) ( 0.205, -0.007, 0.017) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.066, -0.537, -0.532) ( 0.066, -0.537, -0.532) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( 10.324, 7.996, 0.426) ( 10.327, 7.998, 0.429) ( 0.03, 0.02, 0.14) bond ( 11.359, 7.334, -1.039) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.13) angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) torsion ( 0.049, -0.064, 0.084) ( 0.049, -0.064, 0.084) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.014, -0.386, -0.420) ( 0.014, -0.386, -0.420) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 (-10.186, 7.944, -2.405) (-10.184, 7.946, -2.403) ( 0.03, 0.03, 0.08) bond (-10.236, 7.920, -2.678) (-10.232, 7.921, -2.677) ( 0.04, 0.02, 0.02) angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) torsion ( -0.803, -0.730, 0.910) ( -0.803, -0.730, 0.910) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.053, -0.581, -3.690) ( -0.053, -0.581, -3.690) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) not ok 36 # gradients do not validate for molecule /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr Start 225: pybindtest_example 218/229 Test #225: pybindtest_example ............... Passed 3.63 sec Start 226: pybindtest_obconv_writers 219/229 Test #226: pybindtest_obconv_writers ........***Failed Error regular expression found in output. Regex=[FAIL] 6.03 sec /<>/scripts/python:/<>/builddir/lib ..........................................................................................F.................................................. ====================================================================== FAIL: test_default (__main__.TestPCJSON) ---------------------------------------------------------------------- Traceback (most recent call last): File "/<>/test/testobconv_writers.py", line 2761, in test_default self.assertWriters(self.fmt, """\ File "/<>/test/testobconv_writers.py", line 258, in assertWriters test_write_string(self, mol, conv, expected_output, normalize) File "/<>/test/testobconv_writers.py", line 165, in test_write_string test_case.assertMultiLineEqual(output.replace("\r\n", "\n"), expected_output.replace("\r\n", "\n")) AssertionError: '{\n [1926 chars]102014\n ],\n "y": [[1070 chars]]\n}' != '{\n [1926 chars]102012\n ],\n "y": [[1070 chars]]\n}' { "PC_Compounds": [ { "atoms": { "aids": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ], "element": [ 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1 ] }, "bonds": { "aid1": [ 1, 1, 2, 3, 4, 5, 6, 1, 2, 3, 4, 5, 7 ], "aid2": [ 6, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ], "order": [ 2, 1, 2, 1, 2, 1, 1, 1, 1, 1, 1, 1, 1 ] }, "coords": [ { "type": [ 1 ], "aids": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ], "conformers": [ { "x": [ 1.5846, 1.5703, 2.4295, 3.3031, 3.3175, 0.0, -1.0005, 2.313816216007316, 0.669250157347277, 2.4146659588503769, 4.189331679349326, 4.052466878708012, - -1.4648575597102014 ? ^ + -1.4648575597102012 ? ^ ], "y": [ 1.5846, 1.5703, 2.4295, 3.3031, 3.3175, 0.0, -1.0005, 2.313816216007316, 0.669250157347277, 2.4146659588503769, 4.189331679349326, 4.052466878708012, - -1.4648575597102014 ? ^ + -1.4648575597102012 ? ^ ], "style": { "annotation": [ 8, 8, 8, 8, 8, 8 ], "aid1": [ 1, 1, 2, 3, 4, 5 ], "aid2": [ 6, 2, 3, 4, 5, 6 ] } } ] } ], "charge": 0 } ] } ---------------------------------------------------------------------- Ran 141 tests in 2.643s FAILED (failures=1) CMake Error at pybindtest_obconv_writers.cmake:20 (MESSAGE): 1 Start 227: pybindtest_cdjsonformat 220/229 Test #227: pybindtest_cdjsonformat .......... Passed 3.45 sec Start 228: pybindtest_pcjsonformat 221/229 Test #228: pybindtest_pcjsonformat .......... Passed 3.81 sec Start 229: pybindtest_roundtrip 222/229 Test #224: pybindtest__pybel ................ Passed 323.75 sec 223/229 Test #82: test_regressions_1 ...............***Timeout 1501.38 sec 224/229 Test #83: test_regressions_221 .............***Timeout 1501.30 sec 225/229 Test #213: inchiSteffen_PubChem.smi_Test ....***Timeout 1500.25 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; 226/229 Test #215: pytest_sym .......................***Timeout 1499.83 sec /<>/scripts/python:/<>/builddir/lib 227/229 Test #218: pytest_distgeom ..................***Timeout 1500.46 sec /<>/scripts/python:/<>/builddir/lib 228/229 Test #223: pybindtest_bindings ..............***Timeout 1500.29 sec /<>/scripts/python:/<>/builddir/lib 229/229 Test #229: pybindtest_roundtrip .............***Timeout 1500.34 sec /<>/scripts/python:/<>/builddir/lib 92% tests passed, 19 tests failed out of 229 Total Test time (real) = 1990.52 sec The following tests FAILED: 17 - test_builder_1 (Failed) 18 - test_builder_2 (Failed) 82 - test_regressions_1 (Timeout) 83 - test_regressions_221 (Timeout) 149 - test_tautomer_22 (Child aborted) 154 - test_tautomer_27 (Child aborted) 178 - test_ffghemical_1 (Failed) 179 - test_ffmmff94_1 (Failed) 180 - test_ffmmff94_2 (Failed) 181 - test_ffmmff94_3 (Failed) 182 - test_ffmmff94_4 (Failed) 183 - test_ffmmff94_5 (Failed) 185 - test_ffuff_1 (Failed) 213 - inchiSteffen_PubChem.smi_Test (Timeout) 215 - pytest_sym (Timeout) 218 - pytest_distgeom (Timeout) 223 - pybindtest_bindings (Timeout) 226 - pybindtest_obconv_writers (Failed) 229 - pybindtest_roundtrip (Timeout) Errors while running CTest make[2]: *** [Makefile:121: test] Error 8 make[2]: Leaving directory '/<>/builddir' dh_auto_test: error: cd builddir && make -j8 test ARGS\+=-j8 returned exit code 2 make[1]: [debian/rules:61: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/<>' create-stamp debian/debhelper-build-stamp dh_testroot -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_prep -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_auto_install -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir cd builddir && make -j8 install DESTDIR=/<>/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[1]: Entering directory '/<>/builddir' /usr/bin/cmake -S/<> -B/<>/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles /<>/builddir/CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/openbabel.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 15%] Built target openbabel make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_forcefields.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src /<>/builddir /<>/builddir/src /<>/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_fingerprints.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_forcefields.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_descriptors.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cacaoformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mdffformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/acrformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_charges.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 16%] Built target plugin_fingerprints make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_ops.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 18%] Built target plugin_descriptors make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend [ 19%] Built target plugin_forcefields make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend [ 20%] Built target cacaoformat [ 20%] Built target mdffformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend [ 21%] Built target acrformat make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake --color= [ 22%] Built target plugin_charges make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend [ 27%] Built target plugin_ops make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/balstformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xsfformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/molproformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/orcaformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/MCDLformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/zindoformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gausscubeformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 27%] Built target balstformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/qchemformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 28%] Built target zindoformat make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend [ 29%] Built target MCDLformat [ 29%] Built target orcaformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend [ 30%] Built target molproformat make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend [ 30%] Built target xsfformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend [ 31%] Built target gausscubeformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color= [ 31%] Built target qchemformat make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/crkformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/amberformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/titleformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/moldenformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 31%] Built target crkformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/CSRformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/acesformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/bgfformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mmodformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 32%] Built target amberformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake --color= [ 32%] Built target moldenformat make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake --color= [ 32%] Built target acesformat make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color= [ 32%] Built target mmodformat [ 32%] Built target titleformat [ 33%] Built target bgfformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake --color= [ 33%] Built target CSRformat make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xyzformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mol2format.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/jaguarformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mopacformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gausszmatformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 34%] Built target xyzformat make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/hinformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake --color= [ 35%] Built target mol2format make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pwscfformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/rxnformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 35%] Built target mopacformat make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend [ 35%] Built target gausszmatformat make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend [ 36%] Built target jaguarformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake --color= [ 36%] Built target hinformat make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake --color= [ 36%] Built target rxnformat [ 36%] Built target pwscfformat make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gulpformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cofformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/reportformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chem3dformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/posformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/confabreport.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 36%] Built target gulpformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/adfformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend [ 36%] Built target cofformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/castepformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend [ 37%] Built target reportformat make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color= [ 38%] Built target chem3dformat [ 38%] Built target posformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend [ 39%] Built target confabreport make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake --color= [ 39%] Built target adfformat make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color= [ 40%] Built target castepformat make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/outformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/textformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/nulformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/stlformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pqrformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/nwchemformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build [ 41%] Built target outformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/povrayformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend [ 41%] Built target stlformat [ 41%] Built target nulformat make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/inchiformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color= [ 42%] Built target pqrformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake --color= [ 43%] Built target nwchemformat make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend [ 43%] Built target textformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake --color= [ 43%] Built target povrayformat make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake --color= [ 44%] Built target inchiformat make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/aoforceformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/maeformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/rinchiformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/asciiformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/boxformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pngformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 44%] Built target aoforceformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend [ 45%] Built target maeformat make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend [ 45%] Built target rinchiformat make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mdlformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/MNAformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color= [ 45%] Built target pngformat [ 45%] Built target boxformat make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake --color= [ 46%] Built target asciiformat make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build [ 47%] Built target mdlformat make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend [ 47%] Built target MNAformat make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gamessformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/PQSformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/turbomoleformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/thermoformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build [ 48%] Built target gamessformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/painterformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 49%] Built target turbomoleformat make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/svgformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake --color= [ 50%] Built target thermoformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/daltonformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemkinformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 50%] Built target PQSformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake --color= [ 51%] Built target svgformat make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build [ 52%] Built target chemkinformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake --color= [ 53%] Built target daltonformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build [ 53%] Built target painterformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/abinitformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xmlformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/tinkerformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/APIInterface.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fchkformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 54%] Built target abinitformat [ 55%] Built target xmlformat [ 55%] Built target tinkerformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pubchem.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/carformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pdbformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 55%] Built target fchkformat [ 55%] Built target APIInterface make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend [ 55%] Built target carformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' [ 55%] Built target pubchem make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake --color= [ 55%] Built target pdbformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cccformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gamessukformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pcmodelformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build [ 55%] Built target cccformat make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[3]: Leaving directory '/<>/builddir' [ 55%] Built target gamessukformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color= [ 56%] Built target pcmodelformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemtoolformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/copyformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fhiaimsformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cifformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build [ 56%] Built target copyformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build [ 56%] Built target chemtoolformat make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color= [ 56%] Built target fhiaimsformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gaussformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemdrawct.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/dlpolyformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/smilesformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 57%] Built target cifformat make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build [ 57%] Built target gaussformat make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend [ 58%] Built target smilesformat [ 58%] Built target chemdrawct make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fastsearchformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake --color= [ 58%] Built target dlpolyformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/exyzformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fastaformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gromos96format.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build [ 59%] Built target fastsearchformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend [ 60%] Built target exyzformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend [ 60%] Built target fastaformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/featformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build [ 61%] Built target gromos96format make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fingerprintformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/molreport.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fhformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build [ 61%] Built target featformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend [ 61%] Built target molreport make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake --color= [ 62%] Built target fingerprintformat make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cacheformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fpsformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemdoodlejsonformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 63%] Built target fhformat make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/freefracformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build [ 63%] Built target fpsformat make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build [ 64%] Built target chemdoodlejsonformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake --color= [ 64%] Built target freefracformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend [ 64%] Built target cacheformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/groformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/smileyformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/crystal09format.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/vaspformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/ghemicalformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 65%] Built target crystal09format make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend make[3]: Leaving directory '/<>/builddir' [ 66%] Built target vaspformat make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/lmpdatformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cssrformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 66%] Built target groformat make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend [ 66%] Built target smileyformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/msmsformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend [ 67%] Built target ghemicalformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake --color= [ 67%] Built target lmpdatformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake --color= [ 67%] Built target msmsformat make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color= [ 67%] Built target cssrformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/lpmdformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/msiformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pdbqtformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mmcifformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 68%] Built target msiformat make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend [ 68%] Built target lpmdformat make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/siestaformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mpqcformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 69%] Built target pdbqtformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend [ 69%] Built target mmcifformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mpdformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build [ 69%] Built target siestaformat make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/unichemformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[3]: Leaving directory '/<>/builddir' [ 70%] Built target mpdformat [ 70%] Built target mpqcformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pointcloudformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/viewmolformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/shelxformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 70%] Built target unichemformat make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/wlnformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake --color= [ 70%] Built target pointcloudformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/opendxformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color= [ 70%] Built target viewmolformat make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend [ 71%] Built target shelxformat make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/yasaraformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 72%] Built target wlnformat make -f src/formats/CMakeFiles/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/depend make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/xtcformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xedformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 72%] Built target opendxformat make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/build make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build [ 72%] Built target yasaraformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake --color= [ 72%] Built target xedformat make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/dmolformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/rsmiformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xtcformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/png2format.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 72%] Built target dmolformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cdxmlformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend [ 72%] Built target rsmiformat make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/formats /<>/builddir /<>/builddir/src/formats /<>/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/alchemyformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cmlformat.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 73%] Built target png2format make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend [ 73%] Built target xtcformat [ 74%] Built target cdxmlformat make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend [ 74%] Built target alchemyformat make[3]: Leaving directory '/<>/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build [ 74%] Built target cmlformat make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pubchemjsonformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cmlreactformat.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemdrawcdx.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obspectrophore.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build [ 75%] Built target pubchemjsonformat make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obgrep.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build [ 76%] Built target cmlreactformat make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obtautomer.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 76%] Built target chemdrawcdx make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color= [ 76%] Built target obspectrophore make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obthermo.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obrms.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build [ 76%] Built target obgrep make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obabel.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obminimize.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 77%] Built target obtautomer [ 77%] Built target obthermo make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake --color= [ 78%] Built target obrms make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend [ 78%] Built target obabel make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obdistgen.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build [ 78%] Built target obminimize make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obrotate.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build [ 78%] Built target obdistgen make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obenergy.dir/build'. make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obfit.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obgen.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obprop.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 78%] Built target obenergy make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obprobe.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obmm.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 79%] Built target obrotate make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake --color= [ 80%] Built target obfit make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend [ 81%] Built target obgen make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/tools /<>/builddir /<>/builddir/tools /<>/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake --color= [ 81%] Built target obprop make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/GUI /<>/builddir /<>/builddir/src/GUI /<>/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake --color= make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obfitall.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color= [ 82%] Built target obmm make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build [ 82%] Built target obprobe [ 82%] Built target obfitall make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obrotamer.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obsym.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build make[3]: Leaving directory '/<>/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend make[3]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/scripts /<>/builddir /<>/builddir/scripts /<>/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/test /<>/builddir /<>/builddir/test /<>/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'test/CMakeFiles/roundtrip.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 82%] Built target obrotamer make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'test/CMakeFiles/test_inchiwrite.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 82%] Built target obsym make[3]: Entering directory '/<>/builddir' cd /<>/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/scripts /<>/builddir /<>/builddir/scripts /<>/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obconformer.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 83%] Built target roundtrip make[3]: Leaving directory '/<>/builddir' [ 83%] Built target test_inchiwrite make[3]: Leaving directory '/<>/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build [ 84%] Built target obconformer make[3]: Leaving directory '/<>/builddir' make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'src/GUI/CMakeFiles/obgui.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'scripts/CMakeFiles/bindings_perl.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'test/CMakeFiles/test_runner.dir/build'. make[3]: Leaving directory '/<>/builddir' make[3]: Entering directory '/<>/builddir' make[3]: Nothing to be done for 'scripts/CMakeFiles/bindings_python.dir/build'. make[3]: Leaving directory '/<>/builddir' [ 85%] Built target obgui [ 99%] Built target test_runner [ 99%] Built target bindings_perl [100%] Built target bindings_python make[2]: Leaving directory '/<>/builddir' /usr/bin/cmake -E cmake_progress_start /<>/builddir/CMakeFiles 0 make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/<>/builddir' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/<>/builddir' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "None" -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/babelconfig.h -- Installing: /<>/debian/tmp/usr/lib/pkgconfig/openbabel-3.pc -- Installing: /<>/debian/tmp/usr/lib/cmake/openbabel3/OpenBabel3_EXPORTS.cmake -- Installing: /<>/debian/tmp/usr/lib/cmake/openbabel3/OpenBabel3_EXPORTS-none.cmake -- Installing: /<>/debian/tmp/usr/lib/cmake/openbabel3/OpenBabel3Config.cmake -- Installing: /<>/debian/tmp/usr/lib/cmake/openbabel3/OpenBabel3ConfigVersion.cmake -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/chemdrawcdx.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/alias.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/atom.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/base.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/bitvec.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/bond.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/bondtyper.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/builder.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/canon.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/chains.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/chargemodel.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/conformersearch.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/data.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/data_utilities.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/descriptor.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/distgeom.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/dlhandler.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/elements.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/fingerprint.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/forcefield.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/format.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/generic.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/graphsym.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/grid.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/griddata.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/groupcontrib.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/inchiformat.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/internalcoord.h -- Installing: 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/<>/debian/tmp/usr/include/openbabel3/openbabel/obiter.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/obmolecformat.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/obutil.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/op.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/optransform.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/parsmart.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/patty.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/phmodel.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/plugin.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/pointgroup.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/query.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/reaction.h -- Installing: /<>/debian/tmp/usr/include/openbabel3/openbabel/reactionfacade.h -- Installing: 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/<>/debian/tmp/usr/lib/openbabel/3.1.0/molproformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/mopacformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/nwchemformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/pwscfformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/qchemformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/siestaformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/turbomoleformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/vaspformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/xsfformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/zindoformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/maeformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/gamessukformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/orcaformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/APIInterface.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/CSRformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/PQSformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/MCDLformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/alchemyformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/acrformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/amberformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/balstformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/bgfformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/boxformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/cacaoformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/cacheformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/carformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/cccformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/chem3dformat.so -- Installing: 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/<>/debian/tmp/usr/lib/openbabel/3.1.0/wlnformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/xedformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/xyzformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/yasaraformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/rxnformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/chemdrawcdx.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/chemkinformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/rinchiformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/rsmiformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/xtcformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/png2format.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/cdxmlformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/cmlformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/pubchem.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/xmlformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/cmlreactformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/chemdoodlejsonformat.so -- Installing: /<>/debian/tmp/usr/lib/openbabel/3.1.0/pubchemjsonformat.so -- Installing: /<>/debian/tmp/usr/bin/obabel -- Installing: /<>/debian/tmp/usr/bin/obconformer -- Installing: /<>/debian/tmp/usr/bin/obenergy -- Installing: /<>/debian/tmp/usr/bin/obfit -- Installing: /<>/debian/tmp/usr/bin/obfitall -- Installing: /<>/debian/tmp/usr/bin/obgen -- Installing: /<>/debian/tmp/usr/bin/obminimize -- Installing: /<>/debian/tmp/usr/bin/obmm -- Installing: /<>/debian/tmp/usr/bin/obprobe -- Installing: /<>/debian/tmp/usr/bin/obprop -- Installing: /<>/debian/tmp/usr/bin/obrotamer -- Installing: /<>/debian/tmp/usr/bin/obrotate -- Installing: /<>/debian/tmp/usr/bin/obsym -- Installing: /<>/debian/tmp/usr/bin/obtautomer -- Installing: /<>/debian/tmp/usr/bin/obthermo -- Installing: /<>/debian/tmp/usr/bin/obdistgen -- Installing: /<>/debian/tmp/usr/bin/obgrep -- Installing: /<>/debian/tmp/usr/bin/obspectrophore -- Installing: /<>/debian/tmp/usr/bin/obrms -- Installing: /<>/debian/tmp/usr/bin/obgui -- Installing: /<>/debian/tmp/usr/bin/roundtrip -- Installing: /<>/debian/tmp/usr/lib/python3.8/dist-packages/openbabel/_openbabel.so -- Installing: /<>/debian/tmp/usr/lib/python3.8/dist-packages/openbabel/__init__.py -- Installing: /<>/debian/tmp/usr/lib/python3.8/dist-packages/openbabel/openbabel.py -- Installing: /<>/debian/tmp/usr/lib/python3.8/dist-packages/openbabel/pybel.py -- Installing: /<>/debian/tmp/usr/lib/auto/Chemistry/OpenBabel/OpenBabel.so -- Installing: /<>/debian/tmp/usr/lib/Chemistry/OpenBabel.pm make[1]: Leaving directory '/<>/builddir' debian/rules override_dh_install make[1]: Entering directory '/<>' dh_install -Nlibchemistry-openbabel-perl dh_missing --list-missing -Nlibchemistry-openbabel-perl dh_missing: warning: usr/bin/roundtrip exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/lib/auto/Chemistry/OpenBabel/OpenBabel.so exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/lib/Chemistry/OpenBabel.pm exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/share/man/man1/roundtrip.1 exists in debian/tmp but is not installed to anywhere The following debhelper tools have reported what they installed (with files per package) * dh_install: libchemistry-openbabel-perl (0), libopenbabel-dev (4), libopenbabel-doc (0), libopenbabel7 (131), openbabel (38), openbabel-gui (2), python3-openbabel (1) If the missing files are installed by another tool, please file a bug against it. When filing the report, if the tool is not part of debhelper itself, please reference the "Logging helpers and dh_missing" section from the "PROGRAMMING" guide for debhelper (10.6.3+). (in the debhelper package: /usr/share/doc/debhelper/PROGRAMMING.gz) Be sure to test with dpkg-buildpackage -A/-B as the results may vary when only a subset is built For a short-term work-around: Add the files to debian/not-installed mkdir -p /<>/debian/tmp//usr/lib/riscv64-linux-gnu/perl5/5.30 mv debian/tmp/usr/lib/auto debian/tmp/usr/lib/Chemistry \ /<>/debian/tmp//usr/lib/riscv64-linux-gnu/perl5/5.30 dh_install -plibchemistry-openbabel-perl -Xperllocal.pod --autodest /usr/lib/riscv64-linux-gnu/perl5/5.30 dh_missing --list-missing -plibchemistry-openbabel-perl -Xperllocal.pod dh_missing: warning: usr/bin/roundtrip exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/share/man/man1/roundtrip.1 exists in debian/tmp but is not installed to anywhere The following debhelper tools have reported what they installed (with files per package) * dh_install: libchemistry-openbabel-perl (1), libopenbabel-dev (5), libopenbabel-doc (0), libopenbabel7 (132), openbabel (38), openbabel-gui (2), python3-openbabel (1) If the missing files are installed by another tool, please file a bug against it. When filing the report, if the tool is not part of debhelper itself, please reference the "Logging helpers and dh_missing" section from the "PROGRAMMING" guide for debhelper (10.6.3+). (in the debhelper package: /usr/share/doc/debhelper/PROGRAMMING.gz) Be sure to test with dpkg-buildpackage -A/-B as the results may vary when only a subset is built For a short-term work-around: Add the files to debian/not-installed make[1]: Leaving directory '/<>' debian/rules override_dh_installdocs make[1]: Entering directory '/<>' dh_installdocs -X.js make[1]: Leaving directory '/<>' dh_installchangelogs -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installexamples make[1]: Entering directory '/<>' dh_installexamples -X.pyc make[1]: Leaving directory '/<>' dh_installman -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_python3 -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir I: dh_python3 fs:343: renaming _openbabel.so to _openbabel.cpython-38-riscv64-linux-gnu.so dh_installinit -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_installsystemduser -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_perl -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_link -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_strip_nondeterminism -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_compress make[1]: Entering directory '/<>' dh_compress -Xusr/share/doc/libopenbabel-doc/html/ \ -Xusr/share/doc/python3-openbabel/examples make[1]: Leaving directory '/<>' dh_fixperms -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_missing -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_missing: warning: usr/bin/roundtrip exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/share/man/man1/roundtrip.1 exists in debian/tmp but is not installed to anywhere The following debhelper tools have reported what they installed (with files per package) * dh_install: libchemistry-openbabel-perl (1), libopenbabel-dev (5), libopenbabel-doc (0), libopenbabel7 (132), openbabel (38), openbabel-gui (2), python3-openbabel (1) * dh_installdocs: libchemistry-openbabel-perl (0), libopenbabel-dev (0), libopenbabel-doc (1), libopenbabel7 (0), openbabel (3), openbabel-gui (0), python3-openbabel (2) * dh_installexamples: libchemistry-openbabel-perl (0), libopenbabel-dev (0), libopenbabel-doc (0), libopenbabel7 (0), openbabel (1), openbabel-gui (0), python3-openbabel (10) * dh_installman: libchemistry-openbabel-perl (0), libopenbabel-dev (0), libopenbabel-doc (0), libopenbabel7 (0), openbabel (0), openbabel-gui (0), python3-openbabel (0) If the missing files are installed by another tool, please file a bug against it. When filing the report, if the tool is not part of debhelper itself, please reference the "Logging helpers and dh_missing" section from the "PROGRAMMING" guide for debhelper (10.6.3+). (in the debhelper package: /usr/share/doc/debhelper/PROGRAMMING.gz) Be sure to test with dpkg-buildpackage -A/-B as the results may vary when only a subset is built For a short-term work-around: Add the files to debian/not-installed dh_dwz -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_strip make[1]: Entering directory '/<>' dh_strip --dbgsym-migration='openbabel-dbg (<< 3.0.0+dfsg)' make[1]: Leaving directory '/<>' dh_makeshlibs -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_shlibdeps -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_installdeb -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_gencontrol -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dpkg-gencontrol: warning: package python3-openbabel: substitution variable ${python3:Versions} unused, but is defined dpkg-gencontrol: warning: package python3-openbabel: substitution variable ${python3:Versions} unused, but is defined dh_md5sums -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir dh_builddeb -a -O--builddirectory=/<>/openbabel-3.1.1\+dfsg/builddir INFO: pkgstriptranslations version 146 INFO: pkgstriptranslations version 146 INFO: pkgstriptranslations version 146 INFO: pkgstriptranslations version 146 INFO: pkgstriptranslations version 146 INFO: pkgstriptranslations version 146 pkgstriptranslations: processing openbabel-gui (in debian/openbabel-gui); do_strip: , oemstrip: pkgstriptranslations: processing libopenbabel-dev (in debian/libopenbabel-dev); do_strip: , oemstrip: pkgstriptranslations: processing libopenbabel7-dbgsym (in debian/.debhelper/libopenbabel7/dbgsym-root); do_strip: , oemstrip: pkgstriptranslations: processing python3-openbabel-dbgsym (in debian/.debhelper/python3-openbabel/dbgsym-root); do_strip: , oemstrip: pkgstriptranslations: processing openbabel (in debian/openbabel); do_strip: , oemstrip: pkgstriptranslations: processing libchemistry-openbabel-perl-dbgsym (in debian/.debhelper/libchemistry-openbabel-perl/dbgsym-root); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/openbabel-gui/DEBIAN/control, package openbabel-gui, directory debian/openbabel-gui INFO: pkgstripfiles: waiting for lock (openbabel-gui) ... pkgstripfiles: processing control file: debian/.debhelper/python3-openbabel/dbgsym-root/DEBIAN/control, package python3-openbabel-dbgsym, directory debian/.debhelper/python3-openbabel/dbgsym-root dpkg-deb: building package 'python3-openbabel-dbgsym' in 'debian/.debhelper/scratch-space/build-python3-openbabel/python3-openbabel-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb'. pkgstripfiles: processing control file: debian/libopenbabel-dev/DEBIAN/control, package libopenbabel-dev, directory debian/libopenbabel-dev INFO: pkgstripfiles: waiting for lock (openbabel-gui) ... INFO: pkgstripfiles: waiting for lock (libopenbabel-dev) ... pkgstripfiles: processing control file: debian/openbabel/DEBIAN/control, package openbabel, directory debian/openbabel Searching for duplicated docs in dependency libopenbabel7... pkgstripfiles: processing control file: debian/.debhelper/libopenbabel7/dbgsym-root/DEBIAN/control, package libopenbabel7-dbgsym, directory debian/.debhelper/libopenbabel7/dbgsym-root dpkg-deb: building package 'libopenbabel7-dbgsym' in 'debian/.debhelper/scratch-space/build-libopenbabel7/libopenbabel7-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb'. symlinking changelog.Debian.gz in openbabel to file in libopenbabel7 INFO: pkgstripfiles: waiting for lock (openbabel-gui) ... INFO: pkgstripfiles: waiting for lock (libopenbabel-dev) ... pkgstripfiles: Running PNG optimization (using 8 cpus) for package openbabel ... pkgstripfiles: No PNG files. dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-3ubuntu1_riscv64.deb'. pkgstripfiles: processing control file: debian/.debhelper/libchemistry-openbabel-perl/dbgsym-root/DEBIAN/control, package libchemistry-openbabel-perl-dbgsym, directory debian/.debhelper/libchemistry-openbabel-perl/dbgsym-root dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in 'debian/.debhelper/scratch-space/build-libchemistry-openbabel-perl/libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb'. INFO: pkgstripfiles: waiting for lock (libopenbabel-dev) ... Searching for duplicated docs in dependency libopenbabel7... symlinking changelog.Debian.gz in openbabel-gui to file in libopenbabel7 pkgstripfiles: Running PNG optimization (using 8 cpus) for package openbabel-gui ... pkgstripfiles: No PNG files. INFO: pkgstripfiles: waiting for lock (libopenbabel-dev) ... dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-3ubuntu1_riscv64.deb'. Searching for duplicated docs in dependency libopenbabel7... symlinking changelog.Debian.gz in libopenbabel-dev to file in libopenbabel7 pkgstripfiles: Running PNG optimization (using 8 cpus) for package libopenbabel-dev ... pkgstripfiles: No PNG files. dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-3ubuntu1_riscv64.deb'. INFO: pkgstriptranslations version 146 INFO: pkgstriptranslations version 146 pkgstriptranslations: processing openbabel-gui-dbgsym (in debian/.debhelper/openbabel-gui/dbgsym-root); do_strip: , oemstrip: pkgstriptranslations: processing openbabel-dbgsym (in debian/.debhelper/openbabel/dbgsym-root); do_strip: , oemstrip: Renaming python3-openbabel-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb to python3-openbabel-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.ddeb INFO: pkgstriptranslations version 146 pkgstriptranslations: processing libopenbabel7 (in debian/libopenbabel7); do_strip: , oemstrip: Renaming libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb to libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.ddeb INFO: pkgstriptranslations version 146 pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstriptranslations: processing libchemistry-openbabel-perl (in debian/libchemistry-openbabel-perl); do_strip: , oemstrip: pkgstripfiles: processing control file: debian/.debhelper/openbabel-gui/dbgsym-root/DEBIAN/control, package openbabel-gui-dbgsym, directory debian/.debhelper/openbabel-gui/dbgsym-root dpkg-deb: building package 'openbabel-gui-dbgsym' in 'debian/.debhelper/scratch-space/build-openbabel-gui/openbabel-gui-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb'. pkgstripfiles: processing control file: debian/.debhelper/openbabel/dbgsym-root/DEBIAN/control, package openbabel-dbgsym, directory debian/.debhelper/openbabel/dbgsym-root dpkg-deb: building package 'openbabel-dbgsym' in 'debian/.debhelper/scratch-space/build-openbabel/openbabel-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb'. Renaming openbabel-gui-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb to openbabel-gui-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.ddeb pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " Renaming openbabel-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb to openbabel-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.ddeb pkgstripfiles: processing control file: debian/libopenbabel7/DEBIAN/control, package libopenbabel7, directory debian/libopenbabel7 pkgstripfiles: Truncating usr/share/doc/libopenbabel7/changelog.Debian.gz to topmost ten records pkgstripfiles: Running PNG optimization (using 8 cpus) for package libopenbabel7 ... pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/libchemistry-openbabel-perl/DEBIAN/control, package libchemistry-openbabel-perl, directory debian/libchemistry-openbabel-perl INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... o pkgstripfiles: PNG optimization (1/0) for package libopenbabel7 took 22 s dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-3ubuntu1_riscv64.deb'. INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... Renaming libopenbabel7-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.deb to libopenbabel7-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.ddeb INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstriptranslations version 146 INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... pkgstriptranslations: processing python3-openbabel (in debian/python3-openbabel); do_strip: , oemstrip: INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... pkgstripfiles: processing control file: debian/python3-openbabel/DEBIAN/control, package python3-openbabel, directory debian/python3-openbabel INFO: pkgstripfiles: waiting for lock (libchemistry-openbabel-perl) ... Searching for duplicated docs in dependency libopenbabel7... symlinking changelog.Debian.gz in python3-openbabel to file in libopenbabel7 pkgstripfiles: Running PNG optimization (using 8 cpus) for package python3-openbabel ... pkgstripfiles: No PNG files. dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-3ubuntu1_riscv64.deb'. Searching for duplicated docs in dependency libopenbabel7... symlinking changelog.Debian.gz in libchemistry-openbabel-perl to file in libopenbabel7 pkgstripfiles: Running PNG optimization (using 8 cpus) for package libchemistry-openbabel-perl ... pkgstripfiles: No PNG files. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-3ubuntu1_riscv64.deb'. dpkg-genbuildinfo --build=any dpkg-genchanges --build=any -mLaunchpad Build Daemon >../openbabel_3.1.1+dfsg-3ubuntu1_riscv64.changes dpkg-genchanges: info: binary-only arch-specific upload (source code and arch-indep packages not included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) -------------------------------------------------------------------------------- Build finished at 2020-06-14T00:19:01Z Finished -------- I: Built successfully +------------------------------------------------------------------------------+ | Changes | +------------------------------------------------------------------------------+ openbabel_3.1.1+dfsg-3ubuntu1_riscv64.changes: ---------------------------------------------- Format: 1.8 Date: Sat, 13 Jun 2020 23:51:20 +0200 Source: openbabel Binary: libchemistry-openbabel-perl libopenbabel-dev libopenbabel7 openbabel openbabel-gui python3-openbabel Architecture: riscv64 Version: 3.1.1+dfsg-3ubuntu1 Distribution: groovy-proposed Urgency: medium Maintainer: Launchpad Build Daemon Changed-By: Gianfranco Costamagna Description: libchemistry-openbabel-perl - Chemical toolbox library (perl bindings) libopenbabel-dev - Chemical toolbox library (development files) libopenbabel7 - Chemical toolbox library openbabel - Chemical toolbox utilities (cli) openbabel-gui - Chemical toolbox utilities (graphical user interface) python3-openbabel - Chemical toolbox library (Python bindings) Changes: openbabel (3.1.1+dfsg-3ubuntu1) groovy; urgency=medium . * Merge from Debian unstable. Remaining changes: - Make the autopkg tests more verbose, don't fail on the first failing test. - Re-enable the tests on arm64. - Skip the test/testroundtrip.py test on all architectures, times out on the buildds. - Skip the testbindings.py and testsym.py tests on non amd64 architectures. - debian/patches/7de27f309db5f7ec026ef5c5235e5b33bf7d1a85.patch: - upstream fix for test/testdistgeom.py test failure - Skip also test/testobconv_writers.py, they are new tests, fail on non-amd64 targets (precision issue) Checksums-Sha1: 052c42fede61db8c6df4779724d85cd0aa6420cc 4430884 libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.ddeb 7718b7b203c0c3c89dad7479ae2961ff6b1f2aec 674748 libchemistry-openbabel-perl_3.1.1+dfsg-3ubuntu1_riscv64.deb e160278614b817e4282a68ca031e49f6c5dd3cec 176424 libopenbabel-dev_3.1.1+dfsg-3ubuntu1_riscv64.deb 5b16432c47e7dae82aa67229cee1473b7995b58a 27399096 libopenbabel7-dbgsym_3.1.1+dfsg-3ubuntu1_riscv64.ddeb c9f8c611b0883b0aca02a360fc4fe5f9ed36dc4e 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1.71.0-6ubuntu8), libboost-mpi1.71.0 (= 1.71.0-6ubuntu8), libboost-numpy-dev (= 1.71.0.0ubuntu4), libboost-numpy1.71-dev (= 1.71.0-6ubuntu8), libboost-numpy1.71.0 (= 1.71.0-6ubuntu8), libboost-program-options-dev (= 1.71.0.0ubuntu4), libboost-program-options1.71-dev (= 1.71.0-6ubuntu8), libboost-program-options1.71.0 (= 1.71.0-6ubuntu8), libboost-python-dev (= 1.71.0.0ubuntu4), libboost-python1.71-dev (= 1.71.0-6ubuntu8), libboost-python1.71.0 (= 1.71.0-6ubuntu8), libboost-random-dev (= 1.71.0.0ubuntu4), libboost-random1.71-dev (= 1.71.0-6ubuntu8), libboost-random1.71.0 (= 1.71.0-6ubuntu8), libboost-regex-dev (= 1.71.0.0ubuntu4), libboost-regex1.71-dev (= 1.71.0-6ubuntu8), libboost-regex1.71.0 (= 1.71.0-6ubuntu8), libboost-serialization-dev (= 1.71.0.0ubuntu4), libboost-serialization1.71-dev (= 1.71.0-6ubuntu8), libboost-serialization1.71.0 (= 1.71.0-6ubuntu8), libboost-stacktrace-dev (= 1.71.0.0ubuntu4), libboost-stacktrace1.71-dev (= 1.71.0-6ubuntu8), libboost-stacktrace1.71.0 (= 1.71.0-6ubuntu8), libboost-system-dev (= 1.71.0.0ubuntu4), libboost-system1.71-dev (= 1.71.0-6ubuntu8), libboost-system1.71.0 (= 1.71.0-6ubuntu8), libboost-test-dev (= 1.71.0.0ubuntu4), libboost-test1.71-dev (= 1.71.0-6ubuntu8), libboost-test1.71.0 (= 1.71.0-6ubuntu8), libboost-thread-dev (= 1.71.0.0ubuntu4), libboost-thread1.71-dev (= 1.71.0-6ubuntu8), libboost-thread1.71.0 (= 1.71.0-6ubuntu8), libboost-timer-dev (= 1.71.0.0ubuntu4), libboost-timer1.71-dev (= 1.71.0-6ubuntu8), libboost-timer1.71.0 (= 1.71.0-6ubuntu8), libboost-tools-dev (= 1.71.0.0ubuntu4), libboost-type-erasure-dev (= 1.71.0.0ubuntu4), libboost-type-erasure1.71-dev (= 1.71.0-6ubuntu8), libboost-type-erasure1.71.0 (= 1.71.0-6ubuntu8), libboost-wave-dev (= 1.71.0.0ubuntu4), libboost-wave1.71-dev (= 1.71.0-6ubuntu8), libboost-wave1.71.0 (= 1.71.0-6ubuntu8), libboost1.71-dev (= 1.71.0-6ubuntu8), libboost1.71-tools-dev (= 1.71.0-6ubuntu8), libbrotli1 (= 1.0.7-6.1), libbsd0 (= 0.10.0-1), libbz2-1.0 (= 1.0.8-3), libc-bin (= 2.31-0ubuntu10), libc-dev-bin (= 2.31-0ubuntu10), libc6 (= 2.31-0ubuntu10), libc6-dev (= 2.31-0ubuntu10), libcairo-gobject2 (= 1.16.0-4ubuntu1), libcairo-script-interpreter2 (= 1.16.0-4ubuntu1), libcairo2 (= 1.16.0-4ubuntu1), libcairo2-dev (= 1.16.0-4ubuntu1), libcap-ng0 (= 0.7.9-2.2), libcap2 (= 1:2.34-2), libcbor0.6 (= 0.6.0-0ubuntu1), libcc1-0 (= 10.1.0-3ubuntu1), libcdt5 (= 2.42.2-4), libcgraph6 (= 2.42.2-4), libcolord2 (= 1.4.4-2), libcom-err2 (= 1.45.6-1ubuntu1), libcommons-logging-java (= 1.2-2), libcommons-parent-java (= 43-1), libcoordgen-dev (= 1.4.0-2build1), libcoordgen1 (= 1.4.0-2build1), libcroco3 (= 0.6.13-1), libcrypt-dev (= 1:4.4.16-1ubuntu1), libcrypt1 (= 1:4.4.16-1ubuntu1), libcryptsetup12 (= 2:2.3.3-1ubuntu1), libctf-nobfd0 (= 2.34-7ubuntu1), libctf0 (= 2.34-7ubuntu1), libcups2 (= 2.3.3-1), libcurl4 (= 7.68.0-1ubuntu2), libdatrie1 (= 0.2.12-3), libdb5.3 (= 5.3.28+dfsg1-0.6ubuntu2), libdbus-1-3 (= 1.12.18-1ubuntu1), libdconf1 (= 0.36.0-1), libdebconfclient0 (= 0.252ubuntu1), libdebhelper-perl (= 13.1ubuntu1), libdevmapper1.02.1 (= 2:1.02.167-1ubuntu3), libdpkg-perl (= 1.19.7ubuntu4), libdrm-common (= 2.4.101-2), libdrm-nouveau2 (= 2.4.101-2), libdrm-radeon1 (= 2.4.101-2), libdrm2 (= 2.4.101-2), libedit2 (= 3.1-20191231-1), libegl-dev (= 1.3.1-1), libegl-mesa0 (= 20.0.8-0ubuntu1), libegl1 (= 1.3.1-1), libeigen3-dev (= 3.3.7-2), libelf1 (= 0.176-1.1build1), libepoxy0 (= 1.5.4-1), libevent-2.1-7 (= 2.1.11-stable-1), libevent-core-2.1-7 (= 2.1.11-stable-1), libevent-dev (= 2.1.11-stable-1), libevent-extra-2.1-7 (= 2.1.11-stable-1), libevent-openssl-2.1-7 (= 2.1.11-stable-1), libevent-pthreads-2.1-7 (= 2.1.11-stable-1), libexpat1 (= 2.2.9-1build1), libexpat1-dev (= 2.2.9-1build1), libffi-dev (= 3.3-4), libffi7 (= 3.3-4), libfido2-1 (= 1.4.0-2), libfile-stripnondeterminism-perl (= 1.8.1-1), libfontbox-java (= 1:1.8.16-2), libfontconfig1 (= 2.13.1-2ubuntu3), libfontconfig1-dev (= 2.13.1-2ubuntu3), libfreetype-dev (= 2.10.1-2), libfreetype6 (= 2.10.1-2), libfreetype6-dev (= 2.10.1-2), libfribidi0 (= 1.0.8-2), libgbm1 (= 20.0.8-0ubuntu1), libgcc-9-dev (= 9.3.0-13ubuntu1), libgcc-s1 (= 10.1.0-3ubuntu1), libgcrypt20 (= 1.8.5-5ubuntu1), libgd3 (= 2.3.0-2), libgdbm-compat4 (= 1.18.1-5), libgdbm6 (= 1.18.1-5), libgdk-pixbuf2.0-0 (= 2.40.0+dfsg-5), libgdk-pixbuf2.0-common (= 2.40.0+dfsg-5), libgfortran-9-dev (= 9.3.0-13ubuntu1), libgfortran5 (= 10.1.0-3ubuntu1), libgl-dev (= 1.3.1-1), libgl1 (= 1.3.1-1), libgl1-mesa-dev (= 20.0.8-0ubuntu1), libgl1-mesa-dri (= 20.0.8-0ubuntu1), libglapi-mesa (= 20.0.8-0ubuntu1), libgles-dev (= 1.3.1-1), libgles1 (= 1.3.1-1), libgles2 (= 1.3.1-1), libglib2.0-0 (= 2.64.3-1), libglib2.0-bin (= 2.64.3-1), libglib2.0-data (= 2.64.3-1), libglib2.0-dev (= 2.64.3-1), libglib2.0-dev-bin (= 2.64.3-1), libglu1-mesa (= 9.0.1-1build1), libglu1-mesa-dev (= 9.0.1-1build1), libglvnd-dev (= 1.3.1-1), libglvnd0 (= 1.3.1-1), libglx-dev (= 1.3.1-1), libglx-mesa0 (= 20.0.8-0ubuntu1), libglx0 (= 1.3.1-1), libgmp10 (= 2:6.2.0+dfsg-5), libgnutls30 (= 3.6.13-4ubuntu2), libgomp1 (= 10.1.0-3ubuntu1), libgpg-error0 (= 1.38-1), libgraphite2-3 (= 1.3.14-1), libgs9 (= 9.52~dfsg-1ubuntu1), libgs9-common (= 9.52~dfsg-1ubuntu1), libgssapi-krb5-2 (= 1.17-6ubuntu4), libgssapi3-heimdal (= 7.7.0+dfsg-2), libgtk-3-0 (= 3.24.20-1ubuntu1), libgtk-3-common (= 3.24.20-1ubuntu1), libgts-0.7-5 (= 0.7.6+darcs121130-4), libgvc6 (= 2.42.2-4), libgvpr2 (= 2.42.2-4), libharfbuzz0b (= 2.6.4-1ubuntu4), libhcrypto4-heimdal (= 7.7.0+dfsg-2), libheimbase1-heimdal (= 7.7.0+dfsg-2), libheimntlm0-heimdal (= 7.7.0+dfsg-2), libhogweed5 (= 3.5.1+really3.5.1-2), libhwloc-dev (= 2.2.0+dfsg-3), libhwloc-plugins (= 2.2.0+dfsg-3), libhwloc15 (= 2.2.0+dfsg-3), libhx509-5-heimdal (= 7.7.0+dfsg-2), libibverbs-dev (= 29.0-1build1), libibverbs1 (= 29.0-1build1), libice-dev (= 2:1.0.10-0ubuntu1), libice6 (= 2:1.0.10-0ubuntu1), libicu-dev (= 66.1-2ubuntu2), libicu66 (= 66.1-2ubuntu2), libidn11 (= 1.33-2.2ubuntu2), libidn2-0 (= 2.3.0-1), libijs-0.35 (= 0.35-15), libinchi-dev (= 1.03+dfsg-2), libinchi1 (= 1.03+dfsg-2), libip4tc2 (= 1.8.4-3ubuntu2), libisl22 (= 0.22.1-1), libjbig0 (= 2.1-3.1build1), libjbig2dec0 (= 0.18+20200417-1), libjpeg-turbo8 (= 2.0.3-0ubuntu2), libjpeg8 (= 8c-2ubuntu8), libjson-c4 (= 0.13.1+dfsg-7ubuntu1), libjson-glib-1.0-0 (= 1.4.4-2ubuntu2), libjson-glib-1.0-common (= 1.4.4-2ubuntu2), libjsoncpp1 (= 1.7.4-3.1ubuntu2), libk5crypto3 (= 1.17-6ubuntu4), libkeyutils1 (= 1.6.1-2ubuntu1), libkmod2 (= 27+20200310-2ubuntu1), libkpathsea6 (= 2020.20200327.54578-4), libkrb5-26-heimdal (= 7.7.0+dfsg-2), libkrb5-3 (= 1.17-6ubuntu4), libkrb5support0 (= 1.17-6ubuntu4), liblab-gamut1 (= 2.42.2-4), liblcms2-2 (= 2.9-4), libldap-2.4-2 (= 2.4.50+dfsg-1ubuntu1), libldap-common (= 2.4.50+dfsg-1ubuntu1), libltdl-dev (= 2.4.6-14), libltdl7 (= 2.4.6-14), liblz4-1 (= 1.9.2-2), liblzma5 (= 5.2.4-1), liblzo2-2 (= 2.10-2), libmaeparser-dev (= 1.2.3-3), libmaeparser1 (= 1.2.3-3), libmagic-mgc (= 1:5.38-5), libmagic1 (= 1:5.38-5), libmount-dev (= 2.34-0.1ubuntu9), libmount1 (= 2.34-0.1ubuntu9), libmpc3 (= 1.1.0-1), libmpdec2 (= 2.4.2-3), libmpfr6 (= 4.0.2-1), libncurses6 (= 6.2-1), libncursesw6 (= 6.2-1), libnettle7 (= 3.5.1+really3.5.1-2), libnghttp2-14 (= 1.41.0-2), libnl-3-200 (= 3.4.0-1), libnl-3-dev (= 3.4.0-1), libnl-route-3-200 (= 3.4.0-1), libnl-route-3-dev (= 3.4.0-1), libnotify4 (= 0.7.9-1ubuntu2), libnuma-dev (= 2.0.12-1), libnuma1 (= 2.0.12-1), libopengl-dev (= 1.3.1-1), libopengl0 (= 1.3.1-1), libopenjp2-7 (= 2.3.1-1ubuntu4), libopenmpi-dev (= 4.0.3-6ubuntu2), libopenmpi3 (= 4.0.3-6ubuntu2), libp11-kit0 (= 0.23.20-1build1), libpam-modules (= 1.3.1-5ubuntu4), libpam-modules-bin (= 1.3.1-5ubuntu4), libpam-runtime (= 1.3.1-5ubuntu4), libpam-systemd (= 245.6-1ubuntu1), libpam0g (= 1.3.1-5ubuntu4), libpango-1.0-0 (= 1.44.7-2ubuntu4), libpangocairo-1.0-0 (= 1.44.7-2ubuntu4), libpangoft2-1.0-0 (= 1.44.7-2ubuntu4), libpaper-utils (= 1.1.28), libpaper1 (= 1.1.28), libpathplan4 (= 2.42.2-4), libpciaccess0 (= 0.16-0ubuntu1), libpcre16-3 (= 2:8.39-12build1), libpcre2-16-0 (= 10.34-7), libpcre2-32-0 (= 10.34-7), libpcre2-8-0 (= 10.34-7), libpcre2-dev (= 10.34-7), libpcre2-posix2 (= 10.34-7), libpcre3 (= 2:8.39-12build1), libpcre3-dev (= 2:8.39-12build1), libpcre32-3 (= 2:8.39-12build1), libpcrecpp0v5 (= 2:8.39-12build1), libpdfbox-java (= 1:1.8.16-2), libperl-dev (= 5.30.3-4), libperl5.30 (= 5.30.3-4), libpipeline1 (= 1.5.2-2build1), libpixman-1-0 (= 0.38.4-0ubuntu1), libpixman-1-dev (= 0.38.4-0ubuntu1), libpmix2 (= 3.1.5-1), libpng-dev (= 1.6.37-2), libpng16-16 (= 1.6.37-2), libprocps8 (= 2:3.3.16-5ubuntu1), libproxy1v5 (= 0.4.15-13), libpsl5 (= 0.21.0-1.1), libptexenc1 (= 2020.20200327.54578-4), libpthread-stubs0-dev (= 0.4-1), libpython3-dev (= 3.8.2-0ubuntu2), libpython3-stdlib (= 3.8.2-0ubuntu2), libpython3.8 (= 3.8.3-1), libpython3.8-dev (= 3.8.3-1), libpython3.8-minimal (= 3.8.3-1), libpython3.8-stdlib (= 3.8.3-1), libreadline8 (= 8.0-4), librest-0.7-0 (= 0.8.1-1), librhash0 (= 1.3.9-1), libroken18-heimdal (= 7.7.0+dfsg-2), librtmp1 (= 2.4+20151223.gitfa8646d.1-2build1), libsasl2-2 (= 2.1.27+dfsg-2), libsasl2-modules-db (= 2.1.27+dfsg-2), libseccomp2 (= 2.4.3-1ubuntu3), libselinux1 (= 3.0-1build2), libselinux1-dev (= 3.0-1build2), libsemanage-common (= 3.0-1build2), libsemanage1 (= 3.0-1build2), libsensors-config (= 1:3.6.0-2ubuntu1), libsensors5 (= 1:3.6.0-2ubuntu1), libsepol1 (= 3.0-1), libsepol1-dev (= 3.0-1), libsigsegv2 (= 2.12-2), libsm-dev (= 2:1.2.3-1), libsm6 (= 2:1.2.3-1), libsmartcols1 (= 2.34-0.1ubuntu9), libsoup-gnome2.4-1 (= 2.70.0-1), libsoup2.4-1 (= 2.70.0-1), libsqlite3-0 (= 3.32.2-2), libssh-4 (= 0.9.4-1ubuntu1), libssl1.1 (= 1.1.1f-1ubuntu2), libstdc++-9-dev (= 9.3.0-13ubuntu1), libstdc++6 (= 10.1.0-3ubuntu1), libsub-override-perl (= 0.09-2), libsynctex2 (= 2020.20200327.54578-4), libsystemd0 (= 245.6-1ubuntu1), libtasn1-6 (= 4.16.0-2), libteckit0 (= 2.5.8+ds2-5ubuntu2), libtexlua53 (= 2020.20200327.54578-4), libthai-data (= 0.1.28-3), libthai0 (= 0.1.28-3), libtiff5 (= 4.1.0+git191117-2build1), libtinfo6 (= 6.2-1), libtool (= 2.4.6-14), libuchardet0 (= 0.0.7-1), libudev1 (= 245.6-1ubuntu1), libunistring2 (= 0.9.10-4), libuuid1 (= 2.34-0.1ubuntu9), libuv1 (= 1.38.0-1ubuntu1), libwayland-client0 (= 1.18.0-1), libwayland-cursor0 (= 1.18.0-1), libwayland-egl1 (= 1.18.0-1), libwayland-server0 (= 1.18.0-1), libwebp6 (= 0.6.1-2), libwind0-heimdal (= 7.7.0+dfsg-2), libwxbase3.0-0v5 (= 3.0.5.1+dfsg-1), libwxbase3.0-dev (= 3.0.5.1+dfsg-1), libwxgtk3.0-gtk3-0v5 (= 3.0.5.1+dfsg-1), libwxgtk3.0-gtk3-dev (= 3.0.5.1+dfsg-1), libx11-6 (= 2:1.6.9-2ubuntu1), libx11-data (= 2:1.6.9-2ubuntu1), libx11-dev (= 2:1.6.9-2ubuntu1), libx11-xcb1 (= 2:1.6.9-2ubuntu1), libxapian30 (= 1.4.15-1), libxau-dev (= 1:1.0.9-0ubuntu1), libxau6 (= 1:1.0.9-0ubuntu1), libxaw7 (= 2:1.0.13-1), libxcb-dri2-0 (= 1.14-2), libxcb-dri3-0 (= 1.14-2), libxcb-glx0 (= 1.14-2), libxcb-present0 (= 1.14-2), libxcb-render0 (= 1.14-2), libxcb-render0-dev (= 1.14-2), libxcb-shm0 (= 1.14-2), libxcb-shm0-dev (= 1.14-2), libxcb-sync1 (= 1.14-2), libxcb-xfixes0 (= 1.14-2), libxcb1 (= 1.14-2), libxcb1-dev (= 1.14-2), libxcomposite1 (= 1:0.4.5-1), libxcursor1 (= 1:1.2.0-2), libxdamage1 (= 1:1.1.5-2), libxdmcp-dev (= 1:1.1.3-0ubuntu1), libxdmcp6 (= 1:1.1.3-0ubuntu1), libxext-dev (= 2:1.3.4-0ubuntu1), libxext6 (= 2:1.3.4-0ubuntu1), libxfixes3 (= 1:5.0.3-2), libxi6 (= 2:1.7.10-0ubuntu1), libxinerama1 (= 2:1.1.4-2), libxkbcommon0 (= 0.10.0-1), libxml2 (= 2.9.10+dfsg-5), libxml2-dev (= 2.9.10+dfsg-5), libxmu6 (= 2:1.1.3-0ubuntu1), libxnvctrl0 (= 440.82-0ubuntu1), libxpm4 (= 1:3.5.12-1), libxrandr2 (= 2:1.5.2-0ubuntu1), libxrender-dev (= 1:0.9.10-1), libxrender1 (= 1:0.9.10-1), libxshmfence1 (= 1.3-1), libxt6 (= 1:1.1.5-1), libxxf86vm1 (= 1:1.1.4-1build1), libzstd1 (= 1.4.5+dfsg-2), libzzip-0-13 (= 0.13.62-3.2ubuntu1), linux-libc-dev (= 5.4.0-27.31), login (= 1:4.8.1-1ubuntu6), lsb-base (= 11.1.0ubuntu2), m4 (= 1.4.18-4), make (= 4.3-3), man-db (= 2.9.2-1), mawk (= 1.3.4.20200120-2), mime-support (= 3.64ubuntu1), mount (= 2.34-0.1ubuntu9), mpi-default-bin (= 1.13), mpi-default-dev (= 1.13), ncurses-base (= 6.2-1), ncurses-bin (= 6.2-1), ocl-icd-libopencl1 (= 2.2.11-1ubuntu1), openmpi-bin (= 4.0.3-6ubuntu2), openmpi-common (= 4.0.3-6ubuntu2), openssh-client (= 1:8.3p1-1), passwd (= 1:4.8.1-1ubuntu6), patch (= 2.7.6-6), perl (= 5.30.3-4), perl-base (= 5.30.3-4), perl-modules-5.30 (= 5.30.3-4), pkg-config (= 0.29.2-1ubuntu1), po-debconf (= 1.0.21), poppler-data (= 0.4.9-2), preview-latex-style (= 11.91-2ubuntu2), procps (= 2:3.3.16-5ubuntu1), python3 (= 3.8.2-0ubuntu2), python3-all (= 3.8.2-0ubuntu2), python3-dev (= 3.8.2-0ubuntu2), python3-distutils (= 3.8.3-2), python3-lib2to3 (= 3.8.3-2), python3-minimal (= 3.8.2-0ubuntu2), python3-pkg-resources (= 46.1.3-1), python3-setuptools (= 46.1.3-1), python3.8 (= 3.8.3-1), python3.8-dev (= 3.8.3-1), python3.8-minimal (= 3.8.3-1), rapidjson-dev (= 1.1.0+dfsg2-6), readline-common (= 8.0-4), sed (= 4.7-1), sensible-utils (= 0.0.12+nmu1), shared-mime-info (= 1.15-1), swig (= 4.0.1-5build1), swig4.0 (= 4.0.1-5build1), systemd (= 245.6-1ubuntu1), systemd-sysv (= 245.6-1ubuntu1), systemd-timesyncd (= 245.6-1ubuntu1), sysvinit-utils (= 2.96-3ubuntu1), t1utils (= 1.41-4), tar (= 1.30+dfsg-7), tex-common (= 6.15), texlive-base (= 2020.20200522-1), texlive-binaries (= 2020.20200327.54578-4), texlive-latex-base (= 2020.20200522-1), texlive-latex-extra (= 2020.20200522-1), texlive-latex-recommended (= 2020.20200522-1), texlive-pictures (= 2020.20200522-1), tzdata (= 2020a-0ubuntu1), ubuntu-mono (= 19.04-0ubuntu3), ucf (= 3.0042), util-linux (= 2.34-0.1ubuntu9), uuid-dev (= 2.34-0.1ubuntu9), wx-common (= 3.0.5.1+dfsg-1), wx3.0-headers (= 3.0.5.1+dfsg-1), x11-common (= 1:7.7+19ubuntu14), x11proto-core-dev (= 2019.2-1ubuntu1), x11proto-dev (= 2019.2-1ubuntu1), x11proto-xext-dev (= 2019.2-1ubuntu1), xdg-utils (= 1.1.3-2ubuntu1), xkb-data (= 2.29-2), xorg-sgml-doctools (= 1:1.11-1), xtrans-dev (= 1.4.0-1), xz-utils (= 5.2.4-1), zlib1g (= 1:1.2.11.dfsg-2ubuntu1), zlib1g-dev (= 1:1.2.11.dfsg-2ubuntu1) Environment: DEB_BUILD_OPTIONS="parallel=8" LANG="C.UTF-8" LC_ALL="C.UTF-8" SOURCE_DATE_EPOCH="1592085080" +------------------------------------------------------------------------------+ | Package contents | +------------------------------------------------------------------------------+ libchemistry-openbabel-perl_3.1.1+dfsg-3ubuntu1_riscv64.deb ----------------------------------------------------------- new Debian package, version 2.0. size 674748 bytes: control archive=1180 bytes. 1361 bytes, 28 lines control 289 bytes, 3 lines md5sums Package: libchemistry-openbabel-perl Source: openbabel Version: 3.1.1+dfsg-3ubuntu1 Architecture: riscv64 Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 3599 Depends: perl (>= 5.30.3-4), perlapi-5.30.3, libc6 (>= 2.27), libgcc-s1 (>= 3.4), libopenbabel7 (>= 3.1.1+dfsg), libperl5.30 (>= 5.30.0), libstdc++6 (>= 5.2) Section: perl Priority: optional Homepage: http://openbabel.sourceforge.net Description: Chemical toolbox library (perl bindings) Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . This package contains Chemistry::Openbabel, the Perl binding for Open Babel. drwxr-xr-x root/root 0 2020-06-13 21:51 ./ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/riscv64-linux-gnu/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/riscv64-linux-gnu/perl5/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/riscv64-linux-gnu/perl5/5.30/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/riscv64-linux-gnu/perl5/5.30/Chemistry/ -rw-r--r-- root/root 251184 2020-05-08 15:47 ./usr/lib/riscv64-linux-gnu/perl5/5.30/Chemistry/OpenBabel.pm drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/riscv64-linux-gnu/perl5/5.30/auto/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/riscv64-linux-gnu/perl5/5.30/auto/Chemistry/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/riscv64-linux-gnu/perl5/5.30/auto/Chemistry/OpenBabel/ -rw-r--r-- root/root 3389536 2020-06-13 21:51 ./usr/lib/riscv64-linux-gnu/perl5/5.30/auto/Chemistry/OpenBabel/OpenBabel.so drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/share/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/share/doc/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/share/doc/libchemistry-openbabel-perl/ lrwxrwxrwx root/root 0 2020-06-13 21:51 ./usr/share/doc/libchemistry-openbabel-perl/changelog.Debian.gz -> ../libopenbabel7/changelog.Debian.gz -rw-r--r-- root/root 17605 2020-06-09 07:00 ./usr/share/doc/libchemistry-openbabel-perl/copyright libopenbabel-dev_3.1.1+dfsg-3ubuntu1_riscv64.deb ------------------------------------------------ new Debian package, version 2.0. size 176424 bytes: control archive=3576 bytes. 1259 bytes, 29 lines control 7734 bytes, 96 lines md5sums Package: libopenbabel-dev Source: openbabel Version: 3.1.1+dfsg-3ubuntu1 Architecture: riscv64 Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 958 Depends: libopenbabel7 (= 3.1.1+dfsg-3ubuntu1) Suggests: libopenbabel-doc Section: libdevel Priority: optional Homepage: http://openbabel.sourceforge.net Description: Chemical toolbox library (development files) Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . 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Conflicts: libopenbabel4 Replaces: libopenbabel4 Section: libs Priority: optional Homepage: http://openbabel.sourceforge.net Description: Chemical toolbox library Open Babel is a chemical toolbox designed to speak the many languages of chemical data. 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archive=1160 bytes. 1360 bytes, 28 lines control 184 bytes, 3 lines md5sums Package: openbabel-gui Source: openbabel Version: 3.1.1+dfsg-3ubuntu1 Architecture: riscv64 Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 325 Depends: libc6 (>= 2.27), libgcc-s1 (>= 3.0), libopenbabel7 (>= 3.1.1+dfsg), libstdc++6 (>= 5.2), libwxbase3.0-0v5 (>= 3.0.5.1+dfsg), libwxgtk3.0-gtk3-0v5 (>= 3.0.5.1+dfsg) Section: science Priority: optional Homepage: http://openbabel.sourceforge.net Description: Chemical toolbox utilities (graphical user interface) Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . 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It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . This package includes the following utilities: * obabel: Convert between various chemical file formats * obenergy: Calculate the energy for a molecule * obminimize: Optimize the geometry, minimize the energy for a molecule * obgrep: Molecular search program using SMARTS pattern * obgen: Generate 3D coordinates for a molecule * obprop: Print standard molecular properties * obfit: Superimpose two molecules based on a pattern * obrotamer: Generate conformer/rotamer coordinates * obconformer: Generate low-energy conformers * obchiral: Print molecular chirality information * obrotate: Rotate dihedral angle of molecules in batch mode * obprobe: Create electrostatic probe grid drwxr-xr-x root/root 0 2020-06-13 21:51 ./ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/bin/ -rwxr-xr-x root/root 27224 2020-06-13 21:51 ./usr/bin/obabel -rwxr-xr-x root/root 14840 2020-06-13 21:51 ./usr/bin/obconformer -rwxr-xr-x root/root 14864 2020-06-13 21:51 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openbabel Version: 3.1.1+dfsg-3ubuntu1 Architecture: riscv64 Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 3012 Depends: python3 (<< 3.9), python3 (>= 3.8~), python3:any, libc6 (>= 2.27), libgcc-s1 (>= 3.4), libopenbabel7 (>= 3.1.1+dfsg), libpython3.8 (>= 3.8.2), libstdc++6 (>= 5.2) Provides: python3.8-openbabel Section: python Priority: optional Homepage: http://openbabel.sourceforge.net Description: Chemical toolbox library (Python bindings) Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . This package contains the Python binding. drwxr-xr-x root/root 0 2020-06-13 21:51 ./ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/python3/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/python3/dist-packages/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/lib/python3/dist-packages/openbabel/ -rw-r--r-- root/root 527 2020-05-08 15:42 ./usr/lib/python3/dist-packages/openbabel/__init__.py -rw-r--r-- root/root 2332984 2020-06-13 21:51 ./usr/lib/python3/dist-packages/openbabel/_openbabel.cpython-38-riscv64-linux-gnu.so -rw-r--r-- root/root 283096 2020-05-08 15:46 ./usr/lib/python3/dist-packages/openbabel/openbabel.py -rw-r--r-- root/root 34668 2020-05-08 15:41 ./usr/lib/python3/dist-packages/openbabel/pybel.py drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/share/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/share/doc-base/ -rw-r--r-- root/root 559 2020-06-09 07:00 ./usr/share/doc-base/python3-openbabel-openbabel -rw-r--r-- root/root 559 2020-06-09 07:00 ./usr/share/doc-base/python3-openbabel-pybel drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/share/doc/ drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/share/doc/python3-openbabel/ -rw-r--r-- root/root 3249 2020-06-13 21:51 ./usr/share/doc/python3-openbabel/Examples.html lrwxrwxrwx root/root 0 2020-06-13 21:51 ./usr/share/doc/python3-openbabel/changelog.Debian.gz -> ../libopenbabel7/changelog.Debian.gz -rw-r--r-- root/root 17605 2020-06-09 07:00 ./usr/share/doc/python3-openbabel/copyright drwxr-xr-x root/root 0 2020-06-13 21:51 ./usr/share/doc/python3-openbabel/examples/ -rw-r--r-- root/root 45308 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/dalke_test.py -rw-r--r-- root/root 1195 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/energy.py -rw-r--r-- root/root 689 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/examples.py -rw-r--r-- root/root 486 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/findcoverage.bat -rw-r--r-- root/root 269694 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/hashizume.cif -rw-r--r-- root/root 4316 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/head.sdf -rw-r--r-- root/root 1436 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/minSimple.py -rw-r--r-- root/root 17385 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/testpybel.py -rw-r--r-- root/root 1688 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/examples/wgtRotorSrch.py -rw-r--r-- root/root 34343 2020-05-08 15:41 ./usr/share/doc/python3-openbabel/pybelapi.html +------------------------------------------------------------------------------+ | Post Build | +------------------------------------------------------------------------------+ +------------------------------------------------------------------------------+ | Cleanup | +------------------------------------------------------------------------------+ Purging /<> Not removing build depends: as requested +------------------------------------------------------------------------------+ | Summary | +------------------------------------------------------------------------------+ Build Architecture: riscv64 Build Type: any Build-Space: 1702784 Build-Time: 6803 Distribution: groovy-proposed Host Architecture: riscv64 Install-Time: 1372 Job: openbabel_3.1.1+dfsg-3ubuntu1.dsc Machine Architecture: riscv64 Package: openbabel Package-Time: 8275 Source-Version: 3.1.1+dfsg-3ubuntu1 Space: 1702784 Status: successful Version: 3.1.1+dfsg-3ubuntu1 -------------------------------------------------------------------------------- Finished at 2020-06-14T00:19:01Z Build needed 02:17:55, 1702784k disk space RUN: /usr/share/launchpad-buildd/bin/in-target scan-for-processes --backend=chroot --series=groovy --arch=riscv64 PACKAGEBUILD-19452298 Scanning for processes to kill in build PACKAGEBUILD-19452298 RUN: /usr/share/launchpad-buildd/bin/in-target umount-chroot --backend=chroot --series=groovy --arch=riscv64 PACKAGEBUILD-19452298 Stopping target for build PACKAGEBUILD-19452298 RUN: /usr/share/launchpad-buildd/bin/in-target remove-build --backend=chroot --series=groovy --arch=riscv64 PACKAGEBUILD-19452298 Removing build PACKAGEBUILD-19452298