Diff of the two buildlogs: -- --- b1/build.log 2021-07-22 12:38:19.181263752 +0000 +++ b2/build.log 2021-07-22 13:12:41.811555689 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Thu Jul 22 00:21:40 -12 2021 -I: pbuilder-time-stamp: 1626956500 +I: Current time: Fri Jul 23 02:39:06 +14 2021 +I: pbuilder-time-stamp: 1626957546 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bullseye-reproducible-base.tgz] I: copying local configuration @@ -16,8 +16,8 @@ I: copying [./molds_0.3.1-1.debian.tar.xz] I: Extracting source gpgv: unknown type of key resource 'trustedkeys.kbx' -gpgv: keyblock resource '/tmp/dpkg-verify-sig.ote3uuEj/trustedkeys.kbx': General error -gpgv: Signature made Sun Oct 26 07:15:58 2014 -12 +gpgv: keyblock resource '/tmp/dpkg-verify-sig.2atMHgpC/trustedkeys.kbx': General error +gpgv: Signature made Mon Oct 27 09:15:58 2014 +14 gpgv: using RSA key DC686A27B43481B0 gpgv: Can't check signature: No public key dpkg-source: warning: failed to verify signature on ./molds_0.3.1-1.dsc @@ -30,135 +30,169 @@ dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/20044/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/26383/tmp/hooks/D01_modify_environment starting +debug: Running on virt32a. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +Removing 'diversion of /bin/sh to /bin/sh.distrib by dash' +Adding 'diversion of /bin/sh to /bin/sh.distrib by bash' +Removing 'diversion of /usr/share/man/man1/sh.1.gz to /usr/share/man/man1/sh.distrib.1.gz by dash' +Adding 'diversion of /usr/share/man/man1/sh.1.gz to /usr/share/man/man1/sh.distrib.1.gz by bash' +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/26383/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/26383/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='armhf' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all,-fixfilepath parallel=3' - DISTRIBUTION='' - HOME='/root' - HOST_ARCH='armhf' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:hostcomplete:interactive_comments:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="1" [2]="4" [3]="1" [4]="release" [5]="arm-unknown-linux-gnueabihf") + BASH_VERSION='5.1.4(1)-release' + BUILDDIR=/build + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=armhf + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all,-fixfilepath parallel=4' + DIRSTACK=() + DISTRIBUTION= + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='9faa335d8695411e9437f78ca725f374' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='20044' - PS1='# ' - PS2='> ' + INVOCATION_ID=518b32d030e24e8a9a6b3eb8940afe5f + LANG=C + LANGUAGE=it_CH:it + LC_ALL=C + MACHTYPE=arm-unknown-linux-gnueabihf + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnueabihf + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=26383 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/tmp.SoV43nV8ON/pbuilderrc_Tu9W --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bullseye-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/tmp.SoV43nV8ON/b1 --logfile b1/build.log molds_0.3.1-1.dsc' - SUDO_GID='114' - SUDO_UID='108' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://10.0.0.15:8000/' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/tmp.SoV43nV8ON/pbuilderrc_U4BA --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bullseye-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/tmp.SoV43nV8ON/b2 --logfile b2/build.log --extrapackages usrmerge molds_0.3.1-1.dsc' + SUDO_GID=113 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://10.0.0.15:8000/ I: uname -a - Linux jtx1c 5.10.0-7-arm64 #1 SMP Debian 5.10.40-1 (2021-05-28) aarch64 GNU/Linux + Linux i-capture-the-hostname 5.10.0-7-armmp-lpae #1 SMP Debian 5.10.40-1 (2021-05-28) armv7l GNU/Linux I: ls -l /bin total 3580 - -rwxr-xr-x 1 root root 816764 Jun 21 14:26 bash - -rwxr-xr-x 3 root root 26052 Jul 20 2020 bunzip2 - -rwxr-xr-x 3 root root 26052 Jul 20 2020 bzcat - lrwxrwxrwx 1 root root 6 Jul 20 2020 bzcmp -> bzdiff - -rwxr-xr-x 1 root root 2225 Jul 20 2020 bzdiff - lrwxrwxrwx 1 root root 6 Jul 20 2020 bzegrep -> bzgrep - -rwxr-xr-x 1 root root 4877 Sep 4 2019 bzexe - lrwxrwxrwx 1 root root 6 Jul 20 2020 bzfgrep -> bzgrep - -rwxr-xr-x 1 root root 3775 Jul 20 2020 bzgrep - -rwxr-xr-x 3 root root 26052 Jul 20 2020 bzip2 - -rwxr-xr-x 1 root root 9636 Jul 20 2020 bzip2recover - lrwxrwxrwx 1 root root 6 Jul 20 2020 bzless -> bzmore - -rwxr-xr-x 1 root root 1297 Jul 20 2020 bzmore - -rwxr-xr-x 1 root root 26668 Sep 22 2020 cat - -rwxr-xr-x 1 root root 43104 Sep 22 2020 chgrp - -rwxr-xr-x 1 root root 38984 Sep 22 2020 chmod - -rwxr-xr-x 1 root root 43112 Sep 22 2020 chown - -rwxr-xr-x 1 root root 92616 Sep 22 2020 cp - -rwxr-xr-x 1 root root 75524 Dec 10 2020 dash - -rwxr-xr-x 1 root root 75880 Sep 22 2020 date - -rwxr-xr-x 1 root root 55436 Sep 22 2020 dd - -rwxr-xr-x 1 root root 59912 Sep 22 2020 df - -rwxr-xr-x 1 root root 96764 Sep 22 2020 dir - -rwxr-xr-x 1 root root 55012 Feb 7 02:38 dmesg - lrwxrwxrwx 1 root root 8 Nov 6 2019 dnsdomainname -> hostname - lrwxrwxrwx 1 root root 8 Nov 6 2019 domainname -> hostname - -rwxr-xr-x 1 root root 22508 Sep 22 2020 echo - -rwxr-xr-x 1 root root 28 Nov 9 2020 egrep - -rwxr-xr-x 1 root root 22496 Sep 22 2020 false - -rwxr-xr-x 1 root root 28 Nov 9 2020 fgrep - -rwxr-xr-x 1 root root 47492 Feb 7 02:38 findmnt - -rwsr-xr-x 1 root root 26076 Feb 26 04:12 fusermount - -rwxr-xr-x 1 root root 124508 Nov 9 2020 grep - -rwxr-xr-x 2 root root 2346 Mar 2 11:30 gunzip - -rwxr-xr-x 1 root root 6376 Mar 2 11:30 gzexe - -rwxr-xr-x 1 root root 64212 Mar 2 11:30 gzip - -rwxr-xr-x 1 root root 13784 Nov 6 2019 hostname - -rwxr-xr-x 1 root root 43180 Sep 22 2020 ln - -rwxr-xr-x 1 root root 35068 Feb 7 2020 login - -rwxr-xr-x 1 root root 96764 Sep 22 2020 ls - -rwxr-xr-x 1 root root 99940 Feb 7 02:38 lsblk - -rwxr-xr-x 1 root root 51408 Sep 22 2020 mkdir - -rwxr-xr-x 1 root root 43184 Sep 22 2020 mknod - -rwxr-xr-x 1 root root 30780 Sep 22 2020 mktemp - -rwxr-xr-x 1 root root 34408 Feb 7 02:38 more - -rwsr-xr-x 1 root root 34400 Feb 7 02:38 mount - -rwxr-xr-x 1 root root 9824 Feb 7 02:38 mountpoint - -rwxr-xr-x 1 root root 88524 Sep 22 2020 mv - lrwxrwxrwx 1 root root 8 Nov 6 2019 nisdomainname -> hostname - lrwxrwxrwx 1 root root 14 Apr 18 03:38 pidof -> /sbin/killall5 - -rwxr-xr-x 1 root root 26652 Sep 22 2020 pwd - lrwxrwxrwx 1 root root 4 Jun 21 14:26 rbash -> bash - -rwxr-xr-x 1 root root 30740 Sep 22 2020 readlink - -rwxr-xr-x 1 root root 43104 Sep 22 2020 rm - -rwxr-xr-x 1 root root 30732 Sep 22 2020 rmdir - -rwxr-xr-x 1 root root 14144 Sep 27 2020 run-parts - -rwxr-xr-x 1 root root 76012 Dec 22 2018 sed - lrwxrwxrwx 1 root root 4 Jul 21 21:26 sh -> dash - -rwxr-xr-x 1 root root 22532 Sep 22 2020 sleep - -rwxr-xr-x 1 root root 55360 Sep 22 2020 stty - -rwsr-xr-x 1 root root 46704 Feb 7 02:38 su - -rwxr-xr-x 1 root root 22532 Sep 22 2020 sync - -rwxr-xr-x 1 root root 340872 Feb 16 21:55 tar - -rwxr-xr-x 1 root root 9808 Sep 27 2020 tempfile - -rwxr-xr-x 1 root root 67696 Sep 22 2020 touch - -rwxr-xr-x 1 root root 22496 Sep 22 2020 true - -rwxr-xr-x 1 root root 9636 Feb 26 04:12 ulockmgr_server - -rwsr-xr-x 1 root root 22108 Feb 7 02:38 umount - -rwxr-xr-x 1 root root 22520 Sep 22 2020 uname - -rwxr-xr-x 2 root root 2346 Mar 2 11:30 uncompress - -rwxr-xr-x 1 root root 96764 Sep 22 2020 vdir - -rwxr-xr-x 1 root root 38512 Feb 7 02:38 wdctl - lrwxrwxrwx 1 root root 8 Nov 6 2019 ypdomainname -> hostname - -rwxr-xr-x 1 root root 1984 Mar 2 11:30 zcat - -rwxr-xr-x 1 root root 1678 Mar 2 11:30 zcmp - -rwxr-xr-x 1 root root 5880 Mar 2 11:30 zdiff - -rwxr-xr-x 1 root root 29 Mar 2 11:30 zegrep - -rwxr-xr-x 1 root root 29 Mar 2 11:30 zfgrep - -rwxr-xr-x 1 root root 2081 Mar 2 11:30 zforce - -rwxr-xr-x 1 root root 7585 Mar 2 11:30 zgrep - -rwxr-xr-x 1 root root 2206 Mar 2 11:30 zless - -rwxr-xr-x 1 root root 1842 Mar 2 11:30 zmore - -rwxr-xr-x 1 root root 4553 Mar 2 11:30 znew -I: user script /srv/workspace/pbuilder/20044/tmp/hooks/D02_print_environment finished + -rwxr-xr-x 1 root root 816764 Jun 22 16:26 bash + -rwxr-xr-x 3 root root 26052 Jul 21 2020 bunzip2 + -rwxr-xr-x 3 root root 26052 Jul 21 2020 bzcat + lrwxrwxrwx 1 root root 6 Jul 21 2020 bzcmp -> bzdiff + -rwxr-xr-x 1 root root 2225 Jul 21 2020 bzdiff + lrwxrwxrwx 1 root root 6 Jul 21 2020 bzegrep -> bzgrep + -rwxr-xr-x 1 root root 4877 Sep 5 2019 bzexe + lrwxrwxrwx 1 root root 6 Jul 21 2020 bzfgrep -> bzgrep + -rwxr-xr-x 1 root root 3775 Jul 21 2020 bzgrep + -rwxr-xr-x 3 root root 26052 Jul 21 2020 bzip2 + -rwxr-xr-x 1 root root 9636 Jul 21 2020 bzip2recover + lrwxrwxrwx 1 root root 6 Jul 21 2020 bzless -> bzmore + -rwxr-xr-x 1 root root 1297 Jul 21 2020 bzmore + -rwxr-xr-x 1 root root 26668 Sep 23 2020 cat + -rwxr-xr-x 1 root root 43104 Sep 23 2020 chgrp + -rwxr-xr-x 1 root root 38984 Sep 23 2020 chmod + -rwxr-xr-x 1 root root 43112 Sep 23 2020 chown + -rwxr-xr-x 1 root root 92616 Sep 23 2020 cp + -rwxr-xr-x 1 root root 75524 Dec 11 2020 dash + -rwxr-xr-x 1 root root 75880 Sep 23 2020 date + -rwxr-xr-x 1 root root 55436 Sep 23 2020 dd + -rwxr-xr-x 1 root root 59912 Sep 23 2020 df + -rwxr-xr-x 1 root root 96764 Sep 23 2020 dir + -rwxr-xr-x 1 root root 55012 Feb 8 04:38 dmesg + lrwxrwxrwx 1 root root 8 Nov 8 2019 dnsdomainname -> hostname + lrwxrwxrwx 1 root root 8 Nov 8 2019 domainname -> hostname + -rwxr-xr-x 1 root root 22508 Sep 23 2020 echo + -rwxr-xr-x 1 root root 28 Nov 10 2020 egrep + -rwxr-xr-x 1 root root 22496 Sep 23 2020 false + -rwxr-xr-x 1 root root 28 Nov 10 2020 fgrep + -rwxr-xr-x 1 root root 47492 Feb 8 04:38 findmnt + -rwsr-xr-x 1 root root 26076 Feb 27 06:12 fusermount + -rwxr-xr-x 1 root root 124508 Nov 10 2020 grep + -rwxr-xr-x 2 root root 2346 Mar 3 13:30 gunzip + -rwxr-xr-x 1 root root 6376 Mar 3 13:30 gzexe + -rwxr-xr-x 1 root root 64212 Mar 3 13:30 gzip + -rwxr-xr-x 1 root root 13784 Nov 8 2019 hostname + -rwxr-xr-x 1 root root 43180 Sep 23 2020 ln + -rwxr-xr-x 1 root root 35068 Feb 8 2020 login + -rwxr-xr-x 1 root root 96764 Sep 23 2020 ls + -rwxr-xr-x 1 root root 99940 Feb 8 04:38 lsblk + -rwxr-xr-x 1 root root 51408 Sep 23 2020 mkdir + -rwxr-xr-x 1 root root 43184 Sep 23 2020 mknod + -rwxr-xr-x 1 root root 30780 Sep 23 2020 mktemp + -rwxr-xr-x 1 root root 34408 Feb 8 04:38 more + -rwsr-xr-x 1 root root 34400 Feb 8 04:38 mount + -rwxr-xr-x 1 root root 9824 Feb 8 04:38 mountpoint + -rwxr-xr-x 1 root root 88524 Sep 23 2020 mv + lrwxrwxrwx 1 root root 8 Nov 8 2019 nisdomainname -> hostname + lrwxrwxrwx 1 root root 14 Apr 19 05:38 pidof -> /sbin/killall5 + -rwxr-xr-x 1 root root 26652 Sep 23 2020 pwd + lrwxrwxrwx 1 root root 4 Jun 22 16:26 rbash -> bash + -rwxr-xr-x 1 root root 30740 Sep 23 2020 readlink + -rwxr-xr-x 1 root root 43104 Sep 23 2020 rm + -rwxr-xr-x 1 root root 30732 Sep 23 2020 rmdir + -rwxr-xr-x 1 root root 14144 Sep 28 2020 run-parts + -rwxr-xr-x 1 root root 76012 Dec 23 2018 sed + lrwxrwxrwx 1 root root 4 Jul 23 02:40 sh -> bash + lrwxrwxrwx 1 root root 4 Jul 22 23:26 sh.distrib -> dash + -rwxr-xr-x 1 root root 22532 Sep 23 2020 sleep + -rwxr-xr-x 1 root root 55360 Sep 23 2020 stty + -rwsr-xr-x 1 root root 46704 Feb 8 04:38 su + -rwxr-xr-x 1 root root 22532 Sep 23 2020 sync + -rwxr-xr-x 1 root root 340872 Feb 17 23:55 tar + -rwxr-xr-x 1 root root 9808 Sep 28 2020 tempfile + -rwxr-xr-x 1 root root 67696 Sep 23 2020 touch + -rwxr-xr-x 1 root root 22496 Sep 23 2020 true + -rwxr-xr-x 1 root root 9636 Feb 27 06:12 ulockmgr_server + -rwsr-xr-x 1 root root 22108 Feb 8 04:38 umount + -rwxr-xr-x 1 root root 22520 Sep 23 2020 uname + -rwxr-xr-x 2 root root 2346 Mar 3 13:30 uncompress + -rwxr-xr-x 1 root root 96764 Sep 23 2020 vdir + -rwxr-xr-x 1 root root 38512 Feb 8 04:38 wdctl + lrwxrwxrwx 1 root root 8 Nov 8 2019 ypdomainname -> hostname + -rwxr-xr-x 1 root root 1984 Mar 3 13:30 zcat + -rwxr-xr-x 1 root root 1678 Mar 3 13:30 zcmp + -rwxr-xr-x 1 root root 5880 Mar 3 13:30 zdiff + -rwxr-xr-x 1 root root 29 Mar 3 13:30 zegrep + -rwxr-xr-x 1 root root 29 Mar 3 13:30 zfgrep + -rwxr-xr-x 1 root root 2081 Mar 3 13:30 zforce + -rwxr-xr-x 1 root root 7585 Mar 3 13:30 zgrep + -rwxr-xr-x 1 root root 2206 Mar 3 13:30 zless + -rwxr-xr-x 1 root root 1842 Mar 3 13:30 zmore + -rwxr-xr-x 1 root root 4553 Mar 3 13:30 znew +I: user script /srv/workspace/pbuilder/26383/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -344,7 +378,7 @@ Get: 126 http://deb.debian.org/debian bullseye/main armhf libyaml-0-2 armhf 0.2.2-1 [42.0 kB] Get: 127 http://deb.debian.org/debian bullseye/main armhf libruby2.7 armhf 2.7.4-1 [3956 kB] Get: 128 http://deb.debian.org/debian bullseye/main armhf mpi-default-bin armhf 1.13 [4672 B] -Fetched 61.7 MB in 7s (9239 kB/s) +Fetched 61.7 MB in 10s (6158 kB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package bsdextrautils. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19398 files and directories currently installed.) @@ -894,9 +928,42 @@ Building dependency tree... Reading state information... fakeroot is already the newest version (1.25.3-1.1). -0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. +The following additional packages will be installed: + libfile-find-rule-perl libnumber-compare-perl libtext-glob-perl +The following NEW packages will be installed: + libfile-find-rule-perl libnumber-compare-perl libtext-glob-perl usrmerge +0 upgraded, 4 newly installed, 0 to remove and 0 not upgraded. +Need to get 59.5 kB of archives. +After this operation, 157 kB of additional disk space will be used. +Get:1 http://deb.debian.org/debian bullseye/main armhf libnumber-compare-perl all 0.03-1.1 [6956 B] +Get:2 http://deb.debian.org/debian bullseye/main armhf libtext-glob-perl all 0.11-1 [8888 B] +Get:3 http://deb.debian.org/debian bullseye/main armhf libfile-find-rule-perl all 0.34-1 [30.6 kB] +Get:4 http://deb.debian.org/debian bullseye/main armhf usrmerge all 25 [13.0 kB] +debconf: delaying package configuration, since apt-utils is not installed +Fetched 59.5 kB in 0s (675 kB/s) +Selecting previously unselected package libnumber-compare-perl. +(Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 42824 files and directories currently installed.) +Preparing to unpack .../libnumber-compare-perl_0.03-1.1_all.deb ... +Unpacking libnumber-compare-perl (0.03-1.1) ... +Selecting previously unselected package libtext-glob-perl. +Preparing to unpack .../libtext-glob-perl_0.11-1_all.deb ... +Unpacking libtext-glob-perl (0.11-1) ... +Selecting previously unselected package libfile-find-rule-perl. +Preparing to unpack .../libfile-find-rule-perl_0.34-1_all.deb ... +Unpacking libfile-find-rule-perl (0.34-1) ... +Selecting previously unselected package usrmerge. +Preparing to unpack .../archives/usrmerge_25_all.deb ... +Unpacking usrmerge (25) ... +Setting up libtext-glob-perl (0.11-1) ... +Setting up libnumber-compare-perl (0.03-1.1) ... +Setting up libfile-find-rule-perl (0.34-1) ... +Setting up usrmerge (25) ... +The system has been successfully converted. +Processing triggers for man-db (2.9.4-2) ... +Not building database; man-db/auto-update is not 'true'. I: Building the package -I: Running cd /build/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../molds_0.3.1-1_source.changes +hostname: Name or service not known +I: Running cd /build/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../molds_0.3.1-1_source.changes dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-1 dpkg-buildpackage: info: source distribution unstable @@ -2397,13 +2464,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa9d8da] -> ../src/molds(+0xd9fe) [0xa9d9fe] -> ../src/molds(+0x57c6c) [0xae7c6c] -> ../src/molds(+0x93262) [0xb23262] -> ../src/molds(+0x93e14) [0xb23e14] -> ../src/molds(+0xcdd0) [0xa9cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6eb3a20] +> ../src/molds(+0xd8da) [0x49d8da] +> ../src/molds(+0xd9fe) [0x49d9fe] +> ../src/molds(+0x57c6c) [0x4e7c6c] +> ../src/molds(+0x93262) [0x523262] +> ../src/molds(+0x93e14) [0x523e14] +> ../src/molds(+0xcdd0) [0x49cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6322a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -2460,13 +2527,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x91d8da] -> ../src/molds(+0xd9fe) [0x91d9fe] -> ../src/molds(+0x57c6c) [0x967c6c] -> ../src/molds(+0x93262) [0x9a3262] -> ../src/molds(+0x93e14) [0x9a3e14] -> ../src/molds(+0xcdd0) [0x91cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf73aaa20] +> ../src/molds(+0xd8da) [0x41d8da] +> ../src/molds(+0xd9fe) [0x41d9fe] +> ../src/molds(+0x57c6c) [0x467c6c] +> ../src/molds(+0x93262) [0x4a3262] +> ../src/molds(+0x93e14) [0x4a3e14] +> ../src/molds(+0xcdd0) [0x41cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb633ba20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -2523,13 +2590,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x73d8da] -> ../src/molds(+0xd9fe) [0x73d9fe] -> ../src/molds(+0x57c6c) [0x787c6c] -> ../src/molds(+0x93262) [0x7c3262] -> ../src/molds(+0x93e14) [0x7c3e14] -> ../src/molds(+0xcdd0) [0x73cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6cb8a20] +> ../src/molds(+0xd8da) [0x49d8da] +> ../src/molds(+0xd9fe) [0x49d9fe] +> ../src/molds(+0x57c6c) [0x4e7c6c] +> ../src/molds(+0x93262) [0x523262] +> ../src/molds(+0x93e14) [0x523e14] +> ../src/molds(+0xcdd0) [0x49cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6390a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -2597,13 +2664,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x85d8da] -> ../src/molds(+0xd9fe) [0x85d9fe] -> ../src/molds(+0x57c6c) [0x8a7c6c] -> ../src/molds(+0x93262) [0x8e3262] -> ../src/molds(+0x93e14) [0x8e3e14] -> ../src/molds(+0xcdd0) [0x85cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f62a20] +> ../src/molds(+0xd8da) [0x45d8da] +> ../src/molds(+0xd9fe) [0x45d9fe] +> ../src/molds(+0x57c6c) [0x4a7c6c] +> ../src/molds(+0x93262) [0x4e3262] +> ../src/molds(+0x93e14) [0x4e3e14] +> ../src/molds(+0xcdd0) [0x45cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb635ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -2669,13 +2736,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa1d8da] -> ../src/molds(+0xd9fe) [0xa1d9fe] -> ../src/molds(+0x57c6c) [0xa67c6c] -> ../src/molds(+0x93262) [0xaa3262] -> ../src/molds(+0x93e14) [0xaa3e14] -> ../src/molds(+0xcdd0) [0xa1cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7039a20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x93262) [0x543262] +> ../src/molds(+0x93e14) [0x543e14] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6353a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -2741,13 +2808,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x55d8da] -> ../src/molds(+0xd9fe) [0x55d9fe] -> ../src/molds(+0x57c6c) [0x5a7c6c] -> ../src/molds(+0x93262) [0x5e3262] -> ../src/molds(+0x93e14) [0x5e3e14] -> ../src/molds(+0xcdd0) [0x55cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7162a20] +> ../src/molds(+0xd8da) [0x41d8da] +> ../src/molds(+0xd9fe) [0x41d9fe] +> ../src/molds(+0x57c6c) [0x467c6c] +> ../src/molds(+0x93262) [0x4a3262] +> ../src/molds(+0x93e14) [0x4a3e14] +> ../src/molds(+0xcdd0) [0x41cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6380a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -2807,13 +2874,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xacd8da] -> ../src/molds(+0xd9fe) [0xacd9fe] -> ../src/molds(+0x57c6c) [0xb17c6c] -> ../src/molds(+0x93262) [0xb53262] -> ../src/molds(+0x93e14) [0xb53e14] -> ../src/molds(+0xcdd0) [0xaccdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6ef4a20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x93262) [0x493262] +> ../src/molds(+0x93e14) [0x493e14] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6318a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -2871,13 +2938,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x87d8da] -> ../src/molds(+0xd9fe) [0x87d9fe] -> ../src/molds(+0x57c6c) [0x8c7c6c] -> ../src/molds(+0x93262) [0x903262] -> ../src/molds(+0x93e14) [0x903e14] -> ../src/molds(+0xcdd0) [0x87cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf72d1a20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x93262) [0x4d3262] +> ../src/molds(+0x93e14) [0x4d3e14] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63a0a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -2935,13 +3002,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x5bd8da] -> ../src/molds(+0xd9fe) [0x5bd9fe] -> ../src/molds(+0x57c6c) [0x607c6c] -> ../src/molds(+0x93262) [0x643262] -> ../src/molds(+0x93e14) [0x643e14] -> ../src/molds(+0xcdd0) [0x5bcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf73a8a20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x93262) [0x4d3262] +> ../src/molds(+0x93e14) [0x4d3e14] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6395a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -3004,13 +3071,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x92d8da] -> ../src/molds(+0xd9fe) [0x92d9fe] -> ../src/molds(+0x57c6c) [0x977c6c] -> ../src/molds(+0x93262) [0x9b3262] -> ../src/molds(+0x93e14) [0x9b3e14] -> ../src/molds(+0xcdd0) [0x92cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf73d6a20] +> ../src/molds(+0xd8da) [0x41d8da] +> ../src/molds(+0xd9fe) [0x41d9fe] +> ../src/molds(+0x57c6c) [0x467c6c] +> ../src/molds(+0x93262) [0x4a3262] +> ../src/molds(+0x93e14) [0x4a3e14] +> ../src/molds(+0xcdd0) [0x41cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6356a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -3067,13 +3134,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x6ad8da] -> ../src/molds(+0xd9fe) [0x6ad9fe] -> ../src/molds(+0x57c6c) [0x6f7c6c] -> ../src/molds(+0x93262) [0x733262] -> ../src/molds(+0x93e14) [0x733e14] -> ../src/molds(+0xcdd0) [0x6acdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c82a20] +> ../src/molds(+0xd8da) [0x4cd8da] +> ../src/molds(+0xd9fe) [0x4cd9fe] +> ../src/molds(+0x57c6c) [0x517c6c] +> ../src/molds(+0x93262) [0x553262] +> ../src/molds(+0x93e14) [0x553e14] +> ../src/molds(+0xcdd0) [0x4ccdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6325a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -3130,13 +3197,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x4fd8da] -> ../src/molds(+0xd9fe) [0x4fd9fe] -> ../src/molds(+0x57c6c) [0x547c6c] -> ../src/molds(+0x93262) [0x583262] -> ../src/molds(+0x93e14) [0x583e14] -> ../src/molds(+0xcdd0) [0x4fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf72eba20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x93262) [0x543262] +> ../src/molds(+0x93e14) [0x543e14] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6339a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -3463,13 +3530,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xacd8da] -> ../src/molds(+0xd9fe) [0xacd9fe] -> ../src/molds(+0x57c6c) [0xb17c6c] -> ../src/molds(+0x93262) [0xb53262] -> ../src/molds(+0x93e14) [0xb53e14] -> ../src/molds(+0xcdd0) [0xaccdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6d0fa20] +> ../src/molds(+0xd8da) [0x48d8da] +> ../src/molds(+0xd9fe) [0x48d9fe] +> ../src/molds(+0x57c6c) [0x4d7c6c] +> ../src/molds(+0x93262) [0x513262] +> ../src/molds(+0x93e14) [0x513e14] +> ../src/molds(+0xcdd0) [0x48cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63b3a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -3613,13 +3680,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x4fd8da] -> ../src/molds(+0xd9fe) [0x4fd9fe] -> ../src/molds(+0x57c6c) [0x547c6c] -> ../src/molds(+0x93262) [0x583262] -> ../src/molds(+0x93e14) [0x583e14] -> ../src/molds(+0xcdd0) [0x4fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f5fa20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x93262) [0x493262] +> ../src/molds(+0x93e14) [0x493e14] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb637ba20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -3763,13 +3830,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb1d8da] -> ../src/molds(+0xd9fe) [0xb1d9fe] -> ../src/molds(+0x57c6c) [0xb67c6c] -> ../src/molds(+0x93262) [0xba3262] -> ../src/molds(+0x93e14) [0xba3e14] -> ../src/molds(+0xcdd0) [0xb1cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf73cca20] +> ../src/molds(+0xd8da) [0x41d8da] +> ../src/molds(+0xd9fe) [0x41d9fe] +> ../src/molds(+0x57c6c) [0x467c6c] +> ../src/molds(+0x93262) [0x4a3262] +> ../src/molds(+0x93e14) [0x4a3e14] +> ../src/molds(+0xcdd0) [0x41cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb639aa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -12593,13 +12660,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x53d8da] -> ../src/molds(+0xd9fe) [0x53d9fe] -> ../src/molds(+0x57c6c) [0x587c6c] -> ../src/molds(+0x93262) [0x5c3262] -> ../src/molds(+0x93e14) [0x5c3e14] -> ../src/molds(+0xcdd0) [0x53cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c9aa20] +> ../src/molds(+0xd8da) [0x4ed8da] +> ../src/molds(+0xd9fe) [0x4ed9fe] +> ../src/molds(+0x57c6c) [0x537c6c] +> ../src/molds(+0x93262) [0x573262] +> ../src/molds(+0x93e14) [0x573e14] +> ../src/molds(+0xcdd0) [0x4ecdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63e7a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -12707,13 +12774,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x8fd8da] -> ../src/molds(+0xd9fe) [0x8fd9fe] -> ../src/molds(+0x57c6c) [0x947c6c] -> ../src/molds(+0x93262) [0x983262] -> ../src/molds(+0x93e14) [0x983e14] -> ../src/molds(+0xcdd0) [0x8fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6ca6a20] +> ../src/molds(+0xd8da) [0x42d8da] +> ../src/molds(+0xd9fe) [0x42d9fe] +> ../src/molds(+0x57c6c) [0x477c6c] +> ../src/molds(+0x93262) [0x4b3262] +> ../src/molds(+0x93e14) [0x4b3e14] +> ../src/molds(+0xcdd0) [0x42cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63e3a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -12821,13 +12888,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb8d8da] -> ../src/molds(+0xd9fe) [0xb8d9fe] -> ../src/molds(+0x57c6c) [0xbd7c6c] -> ../src/molds(+0x93262) [0xc13262] -> ../src/molds(+0x93e14) [0xc13e14] -> ../src/molds(+0xcdd0) [0xb8cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6d14a20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x93262) [0x4d3262] +> ../src/molds(+0x93e14) [0x4d3e14] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63aba20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -12937,13 +13004,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x78d8da] -> ../src/molds(+0xd9fe) [0x78d9fe] -> ../src/molds(+0x57c6c) [0x7d7c6c] -> ../src/molds(+0x93262) [0x813262] -> ../src/molds(+0x93e14) [0x813e14] -> ../src/molds(+0xcdd0) [0x78cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf71dfa20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x93262) [0x493262] +> ../src/molds(+0x93e14) [0x493e14] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6401a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -13051,13 +13118,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x44d8da] -> ../src/molds(+0xd9fe) [0x44d9fe] -> ../src/molds(+0x57c6c) [0x497c6c] -> ../src/molds(+0x93262) [0x4d3262] -> ../src/molds(+0x93e14) [0x4d3e14] -> ../src/molds(+0xcdd0) [0x44cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf70a4a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6393a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -13165,13 +13232,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x79d8da] -> ../src/molds(+0xd9fe) [0x79d9fe] -> ../src/molds(+0x57c6c) [0x7e7c6c] -> ../src/molds(+0x93262) [0x823262] -> ../src/molds(+0x93e14) [0x823e14] -> ../src/molds(+0xcdd0) [0x79cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf717ea20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x93262) [0x543262] +> ../src/molds(+0x93e14) [0x543e14] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb631fa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -13845,13 +13912,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x7dd8da] -> ../src/molds(+0xd9fe) [0x7dd9fe] -> ../src/molds(+0x57c6c) [0x827c6c] -> ../src/molds(+0x93262) [0x863262] -> ../src/molds(+0x93e14) [0x863e14] -> ../src/molds(+0xcdd0) [0x7dcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c3ea20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6379a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -14523,13 +14590,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x4ad8da] -> ../src/molds(+0xd9fe) [0x4ad9fe] -> ../src/molds(+0x57c6c) [0x4f7c6c] -> ../src/molds(+0x93262) [0x533262] -> ../src/molds(+0x93e14) [0x533e14] -> ../src/molds(+0xcdd0) [0x4acdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf71bfa20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x93262) [0x543262] +> ../src/molds(+0x93e14) [0x543e14] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb634ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -15201,13 +15268,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xaad8da] -> ../src/molds(+0xd9fe) [0xaad9fe] -> ../src/molds(+0x57c6c) [0xaf7c6c] -> ../src/molds(+0x93262) [0xb33262] -> ../src/molds(+0x93e14) [0xb33e14] -> ../src/molds(+0xcdd0) [0xaacdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf705fa20] +> ../src/molds(+0xd8da) [0x42d8da] +> ../src/molds(+0xd9fe) [0x42d9fe] +> ../src/molds(+0x57c6c) [0x477c6c] +> ../src/molds(+0x93262) [0x4b3262] +> ../src/molds(+0x93e14) [0x4b3e14] +> ../src/molds(+0xcdd0) [0x42cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6376a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -15322,13 +15389,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x98d8da] -> ../src/molds(+0xd9fe) [0x98d9fe] -> ../src/molds(+0x57c6c) [0x9d7c6c] -> ../src/molds(+0x93262) [0xa13262] -> ../src/molds(+0x93e14) [0xa13e14] -> ../src/molds(+0xcdd0) [0x98cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f4aa20] +> ../src/molds(+0xd8da) [0x4ed8da] +> ../src/molds(+0xd9fe) [0x4ed9fe] +> ../src/molds(+0x57c6c) [0x537c6c] +> ../src/molds(+0x93262) [0x573262] +> ../src/molds(+0x93e14) [0x573e14] +> ../src/molds(+0xcdd0) [0x4ecdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6310a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -15436,13 +15503,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x47d8da] -> ../src/molds(+0xd9fe) [0x47d9fe] -> ../src/molds(+0x57c6c) [0x4c7c6c] -> ../src/molds(+0x93262) [0x503262] -> ../src/molds(+0x93e14) [0x503e14] -> ../src/molds(+0xcdd0) [0x47cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f83a20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x93262) [0x4d3262] +> ../src/molds(+0x93e14) [0x4d3e14] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6384a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -15550,13 +15617,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x84d8da] -> ../src/molds(+0xd9fe) [0x84d9fe] -> ../src/molds(+0x57c6c) [0x897c6c] -> ../src/molds(+0x93262) [0x8d3262] -> ../src/molds(+0x93e14) [0x8d3e14] -> ../src/molds(+0xcdd0) [0x84cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf72f2a20] +> ../src/molds(+0xd8da) [0x4cd8da] +> ../src/molds(+0xd9fe) [0x4cd9fe] +> ../src/molds(+0x57c6c) [0x517c6c] +> ../src/molds(+0x93262) [0x553262] +> ../src/molds(+0x93e14) [0x553e14] +> ../src/molds(+0xcdd0) [0x4ccdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb639ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -16093,13 +16160,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x46d8da] -> ../src/molds(+0xd9fe) [0x46d9fe] -> ../src/molds(+0x57c6c) [0x4b7c6c] -> ../src/molds(+0x93262) [0x4f3262] -> ../src/molds(+0x93e14) [0x4f3e14] -> ../src/molds(+0xcdd0) [0x46cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7213a20] +> ../src/molds(+0xd8da) [0x49d8da] +> ../src/molds(+0xd9fe) [0x49d9fe] +> ../src/molds(+0x57c6c) [0x4e7c6c] +> ../src/molds(+0x93262) [0x523262] +> ../src/molds(+0x93e14) [0x523e14] +> ../src/molds(+0xcdd0) [0x49cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63bda20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -16203,13 +16270,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xacd8da] -> ../src/molds(+0xd9fe) [0xacd9fe] -> ../src/molds(+0x57c6c) [0xb17c6c] -> ../src/molds(+0x93262) [0xb53262] -> ../src/molds(+0x93e14) [0xb53e14] -> ../src/molds(+0xcdd0) [0xaccdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf72ffa20] +> ../src/molds(+0xd8da) [0x4fd8da] +> ../src/molds(+0xd9fe) [0x4fd9fe] +> ../src/molds(+0x57c6c) [0x547c6c] +> ../src/molds(+0x93262) [0x583262] +> ../src/molds(+0x93e14) [0x583e14] +> ../src/molds(+0xcdd0) [0x4fcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb640aa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -16313,13 +16380,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x6dd8da] -> ../src/molds(+0xd9fe) [0x6dd9fe] -> ../src/molds(+0x57c6c) [0x727c6c] -> ../src/molds(+0x93262) [0x763262] -> ../src/molds(+0x93e14) [0x763e14] -> ../src/molds(+0xcdd0) [0x6dcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6ee7a20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x93262) [0x493262] +> ../src/molds(+0x93e14) [0x493e14] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb635fa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -16902,26 +16969,26 @@ < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 -> Energy of MO: 0 occ -3.405266e+00 -9.266274e+01 -> Energy of MO: 1 occ -2.918232e+00 -7.940976e+01 -> Energy of MO: 2 occ -2.788079e+00 -7.586809e+01 -> Energy of MO: 3 occ -2.783632e+00 -7.574710e+01 -> Energy of MO: 4 occ -2.561161e+00 -6.969329e+01 -> Energy of MO: 5 occ -2.295701e+00 -6.246971e+01 -> Energy of MO: 6 occ -2.288980e+00 -6.228681e+01 -> Energy of MO: 7 unocc -2.089609e+00 -5.686160e+01 -> Energy of MO: 8 unocc -1.994821e+00 -5.428227e+01 -> Energy of MO: 9 unocc -1.993999e+00 -5.425990e+01 -> Energy of MO: 10 unocc -1.819396e+00 -4.950868e+01 -> Energy of MO: 11 unocc -1.663472e+00 -4.526574e+01 -> Energy of MO: 12 unocc -1.643714e+00 -4.472810e+01 -> Energy of MO: 13 unocc -1.633563e+00 -4.445186e+01 +> Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 +> Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 +> Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 +> Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 +> Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 +> Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 +> Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 +> Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 +> Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 +> Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 +> Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 +> Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 +> Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 +> Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 -> Total Dipole moment(SCF): 6.897993e+00 -1.585783e-01 7.604609e-04 6.899815e+00 1.753295e+01 -4.030658e-01 1.932899e-03 1.753758e+01 +> Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 -> Electronic Dipole moment(SCF): 6.925680e+00 -1.472427e-01 1.490486e-02 6.927261e+00 1.760333e+01 -3.742536e-01 3.788439e-02 1.760734e+01 +> Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 @@ -16930,7 +16997,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377466e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -16975,9 +17042,9 @@ < Core repulsion energy: 2.670720e+01 7.267458e+02 > Core repulsion energy: 2.670215e+01 7.266082e+02 < Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01 -> Total Dipole moment(SCF): 6.899377e+00 -1.585605e-01 7.755328e-04 6.901199e+00 1.753647e+01 -4.030206e-01 1.971208e-03 1.754110e+01 +> Total Dipole moment(SCF): 6.899377e+00 -1.585605e-01 7.755309e-04 6.901199e+00 1.753647e+01 -4.030207e-01 1.971203e-03 1.754110e+01 < Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01 -> Electronic Dipole moment(SCF): 6.927128e+00 -1.472613e-01 1.490674e-02 6.928709e+00 1.760701e+01 -3.743011e-01 3.788917e-02 1.761103e+01 +> Electronic Dipole moment(SCF): 6.927128e+00 -1.472614e-01 1.490674e-02 6.928709e+00 1.760701e+01 -3.743011e-01 3.788917e-02 1.761103e+01 < Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02 > Core Dipole moment: -2.775069e-02 -1.129914e-02 -1.413121e-02 3.312798e-02 -7.053524e-02 -2.871956e-02 -3.591796e-02 8.420293e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02 @@ -16998,14 +17065,14 @@ > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.898606e-03 7.887572e-02 < Core repulsion: 2.670720e+01 7.267458e+02 -> Core kinetic: 9.680702e-03 2.634274e-01 +> Core kinetic: 9.680703e-03 2.634274e-01 > Core repulsion: 2.670215e+01 7.266082e+02 < (inc. core rep.): -5.343628e+00 -1.454087e+02 < Total: -5.340730e+00 -1.453298e+02 < Error: 1.495468e-06 4.069408e-05 > (inc. core rep.): 1.259629e+01 3.427653e+02 > Total: 1.260597e+01 3.430288e+02 -> Error: 4.092319e-04 1.113586e-02 +> Error: 4.099855e-04 1.115636e-02 < Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06 < Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03 < Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03 @@ -17014,7 +17081,7 @@ < Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01 < Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01 < Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07 -> Atom coordinates: 0 C -1.093920e-04 3.779343e-02 -1.605910e-06 -5.788778e-05 1.999942e-02 -8.498112e-07 +> Atom coordinates: 0 C -1.093921e-04 3.779343e-02 -1.605911e-06 -5.788778e-05 1.999942e-02 -8.498115e-07 > Atom coordinates: 1 C 2.822990e+00 -2.834940e-02 3.779393e-03 1.493862e+00 -1.500185e-02 1.999969e-03 > Atom coordinates: 2 H -6.620449e-01 1.968548e+00 1.890051e-03 -3.503390e-01 1.041711e+00 1.000172e-03 > Atom coordinates: 3 H -6.962207e-01 -9.841388e-01 -1.739473e+00 -3.684241e-01 -5.207838e-01 -9.204896e-01 @@ -17032,8 +17099,8 @@ < Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01 < Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01 < Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04 -> Atom momenta: 0 C -2.780783e-02 -2.771803e-04 -4.076790e-04 -2.317051e+00 -2.309569e-02 -3.396931e-02 -> Atom momenta: 1 C 2.985756e-02 -8.910970e-04 -1.499696e-05 2.487842e+00 -7.424948e-02 -1.249602e-03 +> Atom momenta: 0 C -2.780783e-02 -2.771793e-04 -4.076790e-04 -2.317051e+00 -2.309560e-02 -3.396932e-02 +> Atom momenta: 1 C 2.985756e-02 -8.910980e-04 -1.499688e-05 2.487842e+00 -7.424957e-02 -1.249595e-03 > Atom momenta: 2 H -1.365555e-02 2.460276e-02 6.927678e-06 -1.137831e+00 2.049993e+00 5.772397e-04 > Atom momenta: 3 H -1.305516e-02 -1.142915e-02 -1.971752e-02 -1.087804e+00 -9.523188e-01 -1.642937e+00 > Atom momenta: 4 H -1.340813e-02 -1.182877e-02 1.995196e-02 -1.117215e+00 -9.856163e-01 1.662471e+00 @@ -17073,9 +17140,9 @@ < Core repulsion energy: 2.668887e+01 7.262468e+02 > Core repulsion energy: 2.666870e+01 7.256981e+02 < Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01 -> Total Dipole moment(SCF): 6.903552e+00 -1.585080e-01 8.206131e-04 6.905372e+00 1.754708e+01 -4.028872e-01 2.085791e-03 1.755171e+01 +> Total Dipole moment(SCF): 6.903552e+00 -1.585080e-01 8.206133e-04 6.905372e+00 1.754708e+01 -4.028872e-01 2.085791e-03 1.755171e+01 < Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01 -> Electronic Dipole moment(SCF): 6.931495e+00 -1.473180e-01 1.491233e-02 6.933076e+00 1.761811e+01 -3.744451e-01 3.790337e-02 1.762213e+01 +> Electronic Dipole moment(SCF): 6.931495e+00 -1.473180e-01 1.491233e-02 6.933076e+00 1.761811e+01 -3.744451e-01 3.790338e-02 1.762213e+01 < Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02 > Core Dipole moment: -2.794239e-02 -1.118997e-02 -1.409172e-02 3.323506e-02 -7.102249e-02 -2.844207e-02 -3.581758e-02 8.447511e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02 @@ -17103,7 +17170,7 @@ < Error: 5.952526e-06 1.619778e-04 > (inc. core rep.): 1.256608e+01 3.419430e+02 > Total: 1.260471e+01 3.429943e+02 -> Error: 1.675236e-03 4.558586e-02 +> Error: 1.676040e-03 4.560774e-02 < Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06 < Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03 < Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03 @@ -17112,7 +17179,7 @@ < Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01 < Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01 < Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07 -> Atom coordinates: 0 C -4.375996e-04 3.779016e-02 -6.415466e-06 -2.315677e-04 1.999769e-02 -3.394918e-06 +> Atom coordinates: 0 C -4.375997e-04 3.779016e-02 -6.415467e-06 -2.315678e-04 1.999769e-02 -3.394919e-06 > Atom coordinates: 1 C 2.823343e+00 -2.835992e-02 3.779216e-03 1.494049e+00 -1.500742e-02 1.999875e-03 > Atom coordinates: 2 H -6.639657e-01 1.972009e+00 1.891026e-03 -3.513555e-01 1.043542e+00 1.000688e-03 > Atom coordinates: 3 H -6.980572e-01 -9.857464e-01 -1.742247e+00 -3.693959e-01 -5.216345e-01 -9.219573e-01 @@ -17130,8 +17197,8 @@ < Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00 < Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00 < Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03 -> Atom momenta: 0 C -5.562354e-02 -5.474898e-04 -8.132904e-04 -4.634758e+00 -4.561887e-02 -6.776635e-02 -> Atom momenta: 1 C 5.973428e-02 -1.784077e-03 -2.964586e-05 4.977280e+00 -1.486559e-01 -2.470202e-03 +> Atom momenta: 0 C -5.562354e-02 -5.474887e-04 -8.132904e-04 -4.634758e+00 -4.561878e-02 -6.776636e-02 +> Atom momenta: 1 C 5.973428e-02 -1.784078e-03 -2.964578e-05 4.977280e+00 -1.486560e-01 -2.470195e-03 > Atom momenta: 2 H -2.728441e-02 4.914275e-02 1.384345e-05 -2.273438e+00 4.094755e+00 1.153487e-03 > Atom momenta: 3 H -2.608712e-02 -2.283175e-02 -3.938968e-02 -2.173675e+00 -1.902425e+00 -3.282093e+00 > Atom momenta: 4 H -2.679171e-02 -2.362921e-02 3.985662e-02 -2.232384e+00 -1.968873e+00 3.321001e+00 @@ -17194,14 +17261,14 @@ > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.594474e-02 7.059980e-01 < Core repulsion: 2.665841e+01 7.254182e+02 -> Core kinetic: 8.659295e-02 2.356333e+00 +> Core kinetic: 8.659296e-02 2.356333e+00 > Core repulsion: 2.661328e+01 7.241899e+02 < (inc. core rep.): -5.366686e+00 -1.460361e+02 < Total: -5.340741e+00 -1.453301e+02 < Error: 1.328070e-05 3.613892e-04 > (inc. core rep.): 1.251604e+01 3.405814e+02 > Total: 1.260263e+01 3.429378e+02 -> Error: 3.753490e-03 1.021385e-01 +> Error: 3.754289e-03 1.021602e-01 < Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06 < Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03 < Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03 @@ -17210,7 +17277,7 @@ < Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01 < Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01 < Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06 -> Atom coordinates: 0 C -9.847154e-04 3.778481e-02 -1.440431e-05 -5.210889e-04 1.999486e-02 -7.622430e-06 +> Atom coordinates: 0 C -9.847154e-04 3.778481e-02 -1.440431e-05 -5.210889e-04 1.999486e-02 -7.622431e-06 > Atom coordinates: 1 C 2.823930e+00 -2.837747e-02 3.778926e-03 1.494360e+00 -1.501671e-02 1.999722e-03 > Atom coordinates: 2 H -6.671630e-01 1.977767e+00 1.892648e-03 -3.530475e-01 1.046589e+00 1.001546e-03 > Atom coordinates: 3 H -7.011143e-01 -9.884217e-01 -1.746862e+00 -3.710137e-01 -5.230502e-01 -9.243997e-01 @@ -17228,8 +17295,8 @@ < Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00 < Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00 < Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03 -> Atom momenta: 0 C -8.345470e-02 -8.042173e-04 -1.214809e-03 -6.953753e+00 -6.701035e-02 -1.012223e-01 -> Atom momenta: 1 C 8.964870e-02 -2.680754e-03 -4.360477e-05 7.469860e+00 -2.233703e-01 -3.633311e-03 +> Atom momenta: 0 C -8.345470e-02 -8.042162e-04 -1.214809e-03 -6.953753e+00 -6.701026e-02 -1.012223e-01 +> Atom momenta: 1 C 8.964870e-02 -2.680755e-03 -4.360469e-05 7.469860e+00 -2.233704e-01 -3.633304e-03 > Atom momenta: 2 H -4.086020e-02 7.355805e-02 2.073520e-05 -3.404622e+00 6.129128e+00 1.727733e-03 > Atom momenta: 3 H -3.907289e-02 -3.418158e-02 -5.897164e-02 -3.255697e+00 -2.848135e+00 -4.913735e+00 > Atom momenta: 4 H -4.012643e-02 -3.537338e-02 5.966729e-02 -3.343482e+00 -2.947441e+00 4.971699e+00 @@ -17250,28 +17317,28 @@ < Energy of MO: 11 unocc 2.599680e-01 7.074147e+00 < Energy of MO: 12 unocc 2.620853e-01 7.131762e+00 < Energy of MO: 13 unocc 3.411339e-01 9.282801e+00 -> Energy of MO: 0 occ -3.391564e+00 -9.228989e+01 -> Energy of MO: 1 occ -2.909308e+00 -7.916692e+01 -> Energy of MO: 2 occ -2.780705e+00 -7.566745e+01 -> Energy of MO: 3 occ -2.776304e+00 -7.554767e+01 -> Energy of MO: 4 occ -2.554162e+00 -6.950285e+01 -> Energy of MO: 5 occ -2.288240e+00 -6.226668e+01 -> Energy of MO: 6 occ -2.281562e+00 -6.208496e+01 -> Energy of MO: 7 unocc -2.083541e+00 -5.669649e+01 -> Energy of MO: 8 unocc -1.990307e+00 -5.415944e+01 -> Energy of MO: 9 unocc -1.989463e+00 -5.413647e+01 -> Energy of MO: 10 unocc -1.814705e+00 -4.938104e+01 -> Energy of MO: 11 unocc -1.658978e+00 -4.514345e+01 -> Energy of MO: 12 unocc -1.640719e+00 -4.464660e+01 -> Energy of MO: 13 unocc -1.630591e+00 -4.437099e+01 +> Energy of MO: 0 occ -3.391562e+00 -9.228984e+01 +> Energy of MO: 1 occ -2.909306e+00 -7.916687e+01 +> Energy of MO: 2 occ -2.780704e+00 -7.566740e+01 +> Energy of MO: 3 occ -2.776302e+00 -7.554763e+01 +> Energy of MO: 4 occ -2.554160e+00 -6.950279e+01 +> Energy of MO: 5 occ -2.288237e+00 -6.226661e+01 +> Energy of MO: 6 occ -2.281560e+00 -6.208490e+01 +> Energy of MO: 7 unocc -2.083539e+00 -5.669644e+01 +> Energy of MO: 8 unocc -1.990305e+00 -5.415940e+01 +> Energy of MO: 9 unocc -1.989461e+00 -5.413643e+01 +> Energy of MO: 10 unocc -1.814703e+00 -4.938097e+01 +> Energy of MO: 11 unocc -1.658976e+00 -4.514339e+01 +> Energy of MO: 12 unocc -1.640717e+00 -4.464654e+01 +> Energy of MO: 13 unocc -1.630589e+00 -4.437093e+01 < Electronic energy(SCF): -5.386656e+00 -1.465795e+02 -> Electronic energy(SCF): 1.244657e+01 3.386910e+02 +> Electronic energy(SCF): 1.244657e+01 3.386912e+02 < Core repulsion energy: 2.661601e+01 7.242642e+02 > Core repulsion energy: 2.653634e+01 7.220963e+02 < Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01 -> Total Dipole moment(SCF): 6.920197e+00 -1.583049e-01 9.975843e-04 6.922008e+00 1.758939e+01 -4.023711e-01 2.535607e-03 1.759399e+01 +> Total Dipole moment(SCF): 6.920194e+00 -1.583050e-01 9.975556e-04 6.922004e+00 1.758938e+01 -4.023712e-01 2.535534e-03 1.759398e+01 < Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01 -> Electronic Dipole moment(SCF): 6.948911e+00 -1.475493e-01 1.493245e-02 6.950494e+00 1.766237e+01 -3.750331e-01 3.795452e-02 1.766640e+01 +> Electronic Dipole moment(SCF): 6.948908e+00 -1.475494e-01 1.493243e-02 6.950490e+00 1.766237e+01 -3.750332e-01 3.795445e-02 1.766639e+01 < Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02 > Core Dipole moment: -2.871441e-02 -1.075560e-02 -1.393487e-02 3.368057e-02 -7.298477e-02 -2.733802e-02 -3.541891e-02 8.560750e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02 @@ -17282,7 +17349,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425046e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425021e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -17297,9 +17364,9 @@ < (inc. core rep.): -5.386656e+00 -1.465795e+02 < Total: -5.340752e+00 -1.453304e+02 < Error: 2.333351e-05 6.349421e-04 -> (inc. core rep.): 1.244657e+01 3.386910e+02 -> Total: 1.259969e+01 3.428578e+02 -> Error: 6.693792e-03 1.821488e-01 +> (inc. core rep.): 1.244657e+01 3.386912e+02 +> Total: 1.259970e+01 3.428579e+02 +> Error: 6.688851e-03 1.820144e-01 < Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05 < Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03 < Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03 @@ -17326,10 +17393,10 @@ < Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00 < Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00 < Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03 -> Atom momenta: 0 C -1.113082e-01 -1.040965e-03 -1.610290e-03 -9.274614e+00 -8.673701e-02 -1.341753e-01 -> Atom momenta: 1 C 1.196182e-01 -3.582806e-03 -5.654403e-05 9.967028e+00 -2.985326e-01 -4.711457e-03 -> Atom momenta: 2 H -5.435705e-02 9.778841e-02 2.759044e-05 -4.529230e+00 8.148091e+00 2.298937e-03 -> Atom momenta: 3 H -5.198993e-02 -4.545305e-02 -7.841968e-02 -4.331993e+00 -3.787316e+00 -6.534217e+00 +> Atom momenta: 0 C -1.113083e-01 -1.040963e-03 -1.610290e-03 -9.274614e+00 -8.673690e-02 -1.341753e-01 +> Atom momenta: 1 C 1.196182e-01 -3.582807e-03 -5.654399e-05 9.967028e+00 -2.985327e-01 -4.711454e-03 +> Atom momenta: 2 H -5.435705e-02 9.778841e-02 2.759044e-05 -4.529230e+00 8.148091e+00 2.298938e-03 +> Atom momenta: 3 H -5.198994e-02 -4.545305e-02 -7.841969e-02 -4.331993e+00 -3.787316e+00 -6.534217e+00 > Atom momenta: 4 H -5.338848e-02 -4.703402e-02 7.933844e-02 -4.448525e+00 -3.919048e+00 6.610771e+00 > Atom momenta: 5 H 5.043152e-02 5.515177e-02 -9.379675e-02 4.202140e+00 4.595449e+00 -7.815491e+00 > Atom momenta: 6 H 4.863904e-02 5.563224e-02 9.464833e-02 4.052784e+00 4.635483e+00 7.886448e+00 @@ -17367,9 +17434,9 @@ < Core repulsion energy: 2.656187e+01 7.227909e+02 > Core repulsion energy: 2.643853e+01 7.194347e+02 < Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01 -> Total Dipole moment(SCF): 6.932664e+00 -1.581608e-01 1.126926e-03 6.934468e+00 1.762108e+01 -4.020047e-01 2.864361e-03 1.762566e+01 +> Total Dipole moment(SCF): 6.932664e+00 -1.581608e-01 1.126927e-03 6.934468e+00 1.762108e+01 -4.020047e-01 2.864363e-03 1.762566e+01 < Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01 -> Electronic Dipole moment(SCF): 6.961963e+00 -1.477286e-01 1.494532e-02 6.963546e+00 1.769555e+01 -3.754887e-01 3.798722e-02 1.769957e+01 +> Electronic Dipole moment(SCF): 6.961963e+00 -1.477286e-01 1.494532e-02 6.963546e+00 1.769555e+01 -3.754887e-01 3.798723e-02 1.769957e+01 < Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02 > Core Dipole moment: -2.929881e-02 -1.043223e-02 -1.381839e-02 3.403233e-02 -7.447015e-02 -2.651609e-02 -3.512286e-02 8.650157e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02 @@ -17397,7 +17464,7 @@ < Error: 3.591498e-05 9.773042e-04 > (inc. core rep.): 1.235827e+01 3.362884e+02 > Total: 1.259590e+01 3.427547e+02 -> Error: 1.047945e-02 2.851626e-01 +> Error: 1.048025e-02 2.851844e-01 < Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05 < Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03 < Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03 @@ -17424,14 +17491,14 @@ < Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00 < Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00 < Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03 -> Atom momenta: 0 C -1.391902e-01 -1.251785e-03 -1.997909e-03 -1.159784e+01 -1.043034e-01 -1.664732e-01 -> Atom momenta: 1 C 1.496583e-01 -4.491717e-03 -6.815179e-05 1.247008e+01 -3.742664e-01 -5.678659e-03 +> Atom momenta: 0 C -1.391902e-01 -1.251784e-03 -1.997909e-03 -1.159784e+01 -1.043032e-01 -1.664732e-01 +> Atom momenta: 1 C 1.496583e-01 -4.491718e-03 -6.815179e-05 1.247008e+01 -3.742665e-01 -5.678658e-03 > Atom momenta: 2 H -6.774996e-02 1.217760e-01 3.439615e-05 -5.645177e+00 1.014683e+01 2.866014e-03 -> Atom momenta: 3 H -6.481635e-02 -5.662153e-02 -9.769165e-02 -5.400737e+00 -4.717915e+00 -8.140029e+00 -> Atom momenta: 4 H -6.655471e-02 -5.858489e-02 9.882622e-02 -5.545584e+00 -4.881509e+00 8.234565e+00 -> Atom momenta: 5 H 6.283270e-02 6.868775e-02 -1.168185e-01 5.235452e+00 5.723316e+00 -9.733749e+00 -> Atom momenta: 6 H 6.060109e-02 6.928553e-02 1.178786e-01 5.049506e+00 5.773125e+00 9.822081e+00 -> Atom momenta: 7 H 6.521908e-02 -1.387994e-01 -1.630020e-04 5.434294e+00 -1.156528e+01 -1.358193e-02 +> Atom momenta: 3 H -6.481635e-02 -5.662153e-02 -9.769166e-02 -5.400737e+00 -4.717915e+00 -8.140029e+00 +> Atom momenta: 4 H -6.655471e-02 -5.858490e-02 9.882622e-02 -5.545584e+00 -4.881510e+00 8.234565e+00 +> Atom momenta: 5 H 6.283270e-02 6.868775e-02 -1.168185e-01 5.235453e+00 5.723316e+00 -9.733750e+00 +> Atom momenta: 6 H 6.060109e-02 6.928553e-02 1.178786e-01 5.049506e+00 5.773126e+00 9.822081e+00 +> Atom momenta: 7 H 6.521908e-02 -1.387994e-01 -1.630020e-04 5.434295e+00 -1.156528e+01 -1.358193e-02 @@ -26838,13 +26905,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x6fd8da] -> ../src/molds(+0xd9fe) [0x6fd9fe] -> ../src/molds(+0x57c6c) [0x747c6c] -> ../src/molds(+0x93262) [0x783262] -> ../src/molds(+0x93e14) [0x783e14] -> ../src/molds(+0xcdd0) [0x6fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6d91a20] +> ../src/molds(+0xd8da) [0x43d8da] +> ../src/molds(+0xd9fe) [0x43d9fe] +> ../src/molds(+0x57c6c) [0x487c6c] +> ../src/molds(+0x93262) [0x4c3262] +> ../src/molds(+0x93e14) [0x4c3e14] +> ../src/molds(+0xcdd0) [0x43cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6395a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -26904,13 +26971,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x60d8da] -> ../src/molds(+0xd9fe) [0x60d9fe] -> ../src/molds(+0x57c6c) [0x657c6c] -> ../src/molds(+0x93262) [0x693262] -> ../src/molds(+0x93e14) [0x693e14] -> ../src/molds(+0xcdd0) [0x60cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7165a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6326a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -26970,13 +27037,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x83d8da] -> ../src/molds(+0xd9fe) [0x83d9fe] -> ../src/molds(+0x57c6c) [0x887c6c] -> ../src/molds(+0x93262) [0x8c3262] -> ../src/molds(+0x93e14) [0x8c3e14] -> ../src/molds(+0xcdd0) [0x83cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6ed8a20] +> ../src/molds(+0xd8da) [0x48d8da] +> ../src/molds(+0xd9fe) [0x48d9fe] +> ../src/molds(+0x57c6c) [0x4d7c6c] +> ../src/molds(+0x93262) [0x513262] +> ../src/molds(+0x93e14) [0x513e14] +> ../src/molds(+0xcdd0) [0x48cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63a1a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -27047,13 +27114,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x5ed8da] -> ../src/molds(+0xd9fe) [0x5ed9fe] -> ../src/molds(+0x57c6c) [0x637c6c] -> ../src/molds(+0x93262) [0x673262] -> ../src/molds(+0x93e14) [0x673e14] -> ../src/molds(+0xcdd0) [0x5ecdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf71dca20] +> ../src/molds(+0xd8da) [0x4ed8da] +> ../src/molds(+0xd9fe) [0x4ed9fe] +> ../src/molds(+0x57c6c) [0x537c6c] +> ../src/molds(+0x93262) [0x573262] +> ../src/molds(+0x93e14) [0x573e14] +> ../src/molds(+0xcdd0) [0x4ecdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6323a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -27128,7 +27195,7 @@ > ../src/molds(+0x93262) [0x553262] > ../src/molds(+0x93e14) [0x553e14] > ../src/molds(+0xcdd0) [0x4ccdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7291a20] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6312a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -27197,13 +27264,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x98d8da] -> ../src/molds(+0xd9fe) [0x98d9fe] -> ../src/molds(+0x57c6c) [0x9d7c6c] -> ../src/molds(+0x93262) [0xa13262] -> ../src/molds(+0x93e14) [0xa13e14] -> ../src/molds(+0xcdd0) [0x98cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6df6a20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x93262) [0x493262] +> ../src/molds(+0x93e14) [0x493e14] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb638ba20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -27357,13 +27424,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x46d8da] -> ../src/molds(+0xd9fe) [0x46d9fe] -> ../src/molds(+0x57c6c) [0x4b7c6c] -> ../src/molds(+0x93262) [0x4f3262] -> ../src/molds(+0x93e14) [0x4f3e14] -> ../src/molds(+0xcdd0) [0x46cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf700da20] +> ../src/molds(+0xd8da) [0x47d8da] +> ../src/molds(+0xd9fe) [0x47d9fe] +> ../src/molds(+0x57c6c) [0x4c7c6c] +> ../src/molds(+0x93262) [0x503262] +> ../src/molds(+0x93e14) [0x503e14] +> ../src/molds(+0xcdd0) [0x47cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6311a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -27510,13 +27577,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa8d8da] -> ../src/molds(+0xd9fe) [0xa8d9fe] -> ../src/molds(+0x57c6c) [0xad7c6c] -> ../src/molds(+0x93262) [0xb13262] -> ../src/molds(+0x93e14) [0xb13e14] -> ../src/molds(+0xcdd0) [0xa8cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6ef3a20] +> ../src/molds(+0xd8da) [0x4ed8da] +> ../src/molds(+0xd9fe) [0x4ed9fe] +> ../src/molds(+0x57c6c) [0x537c6c] +> ../src/molds(+0x93262) [0x573262] +> ../src/molds(+0x93e14) [0x573e14] +> ../src/molds(+0xcdd0) [0x4ecdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63c4a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -27663,13 +27730,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb2d8da] -> ../src/molds(+0xd9fe) [0xb2d9fe] -> ../src/molds(+0x57c6c) [0xb77c6c] -> ../src/molds(+0x93262) [0xbb3262] -> ../src/molds(+0x93e14) [0xbb3e14] -> ../src/molds(+0xcdd0) [0xb2cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f4da20] +> ../src/molds(+0xd8da) [0x4cd8da] +> ../src/molds(+0xd9fe) [0x4cd9fe] +> ../src/molds(+0x57c6c) [0x517c6c] +> ../src/molds(+0x93262) [0x553262] +> ../src/molds(+0x93e14) [0x553e14] +> ../src/molds(+0xcdd0) [0x4ccdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63dca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -27959,13 +28026,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x83d8da] -> ../src/molds(+0xd9fe) [0x83d9fe] -> ../src/molds(+0x57c6c) [0x887c6c] -> ../src/molds(+0x93262) [0x8c3262] -> ../src/molds(+0x93e14) [0x8c3e14] -> ../src/molds(+0xcdd0) [0x83cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c62a20] +> ../src/molds(+0xd8da) [0x4fd8da] +> ../src/molds(+0xd9fe) [0x4fd9fe] +> ../src/molds(+0x57c6c) [0x547c6c] +> ../src/molds(+0x93262) [0x583262] +> ../src/molds(+0x93e14) [0x583e14] +> ../src/molds(+0xcdd0) [0x4fcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb632da20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -28253,13 +28320,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x7fd8da] -> ../src/molds(+0xd9fe) [0x7fd9fe] -> ../src/molds(+0x57c6c) [0x847c6c] -> ../src/molds(+0x93262) [0x883262] -> ../src/molds(+0x93e14) [0x883e14] -> ../src/molds(+0xcdd0) [0x7fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e04a20] +> ../src/molds(+0xd8da) [0x4dd8da] +> ../src/molds(+0xd9fe) [0x4dd9fe] +> ../src/molds(+0x57c6c) [0x527c6c] +> ../src/molds(+0x93262) [0x563262] +> ../src/molds(+0x93e14) [0x563e14] +> ../src/molds(+0xcdd0) [0x4dcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6314a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -28547,13 +28614,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x98d8da] -> ../src/molds(+0xd9fe) [0x98d9fe] -> ../src/molds(+0x57c6c) [0x9d7c6c] -> ../src/molds(+0x93262) [0xa13262] -> ../src/molds(+0x93e14) [0xa13e14] -> ../src/molds(+0xcdd0) [0x98cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f16a20] +> ../src/molds(+0xd8da) [0x45d8da] +> ../src/molds(+0xd9fe) [0x45d9fe] +> ../src/molds(+0x57c6c) [0x4a7c6c] +> ../src/molds(+0x93262) [0x4e3262] +> ../src/molds(+0x93e14) [0x4e3e14] +> ../src/molds(+0xcdd0) [0x45cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6377a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -28671,13 +28738,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x9fd8da] -> ../src/molds(+0xd9fe) [0x9fd9fe] -> ../src/molds(+0x57c6c) [0xa47c6c] -> ../src/molds(+0x93262) [0xa83262] -> ../src/molds(+0x93e14) [0xa83e14] -> ../src/molds(+0xcdd0) [0x9fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf70a6a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb635da20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -28788,13 +28855,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa8d8da] -> ../src/molds(+0xd9fe) [0xa8d9fe] -> ../src/molds(+0x57c6c) [0xad7c6c] -> ../src/molds(+0x93262) [0xb13262] -> ../src/molds(+0x93e14) [0xb13e14] -> ../src/molds(+0xcdd0) [0xa8cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf721ba20] +> ../src/molds(+0xd8da) [0x48d8da] +> ../src/molds(+0xd9fe) [0x48d9fe] +> ../src/molds(+0x57c6c) [0x4d7c6c] +> ../src/molds(+0x93262) [0x513262] +> ../src/molds(+0x93e14) [0x513e14] +> ../src/molds(+0xcdd0) [0x48cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6393a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -28905,13 +28972,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa4d8da] -> ../src/molds(+0xd9fe) [0xa4d9fe] -> ../src/molds(+0x57c6c) [0xa97c6c] -> ../src/molds(+0x93262) [0xad3262] -> ../src/molds(+0x93e14) [0xad3e14] -> ../src/molds(+0xcdd0) [0xa4cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf736ba20] +> ../src/molds(+0xd8da) [0x4cd8da] +> ../src/molds(+0xd9fe) [0x4cd9fe] +> ../src/molds(+0x57c6c) [0x517c6c] +> ../src/molds(+0x93262) [0x553262] +> ../src/molds(+0x93e14) [0x553e14] +> ../src/molds(+0xcdd0) [0x4ccdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb638aa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -29049,13 +29116,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x51d8da] -> ../src/molds(+0xd9fe) [0x51d9fe] -> ../src/molds(+0x57c6c) [0x567c6c] -> ../src/molds(+0x93262) [0x5a3262] -> ../src/molds(+0x93e14) [0x5a3e14] -> ../src/molds(+0xcdd0) [0x51cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6cada20] +> ../src/molds(+0xd8da) [0x4fd8da] +> ../src/molds(+0xd9fe) [0x4fd9fe] +> ../src/molds(+0x57c6c) [0x547c6c] +> ../src/molds(+0x93262) [0x583262] +> ../src/molds(+0x93e14) [0x583e14] +> ../src/molds(+0xcdd0) [0x4fcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb633aa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -29197,7 +29264,7 @@ > ../src/molds(+0x93262) [0x4d3262] > ../src/molds(+0x93e14) [0x4d3e14] > ../src/molds(+0xcdd0) [0x44cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7065a20] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6318a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -29333,13 +29400,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x80d8da] -> ../src/molds(+0xd9fe) [0x80d9fe] -> ../src/molds(+0x57c6c) [0x857c6c] -> ../src/molds(+0x93262) [0x893262] -> ../src/molds(+0x93e14) [0x893e14] -> ../src/molds(+0xcdd0) [0x80cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c0ba20] +> ../src/molds(+0xd8da) [0x41d8da] +> ../src/molds(+0xd9fe) [0x41d9fe] +> ../src/molds(+0x57c6c) [0x467c6c] +> ../src/molds(+0x93262) [0x4a3262] +> ../src/molds(+0x93e14) [0x4a3e14] +> ../src/molds(+0xcdd0) [0x41cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63ffa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -29926,14 +29993,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x7bd8da] -> ../src/molds(+0xd9fe) [0x7bd9fe] -> ../src/molds(+0x57c6c) [0x807c6c] -> ../src/molds(+0x8400a) [0x83400a] -> ../src/molds(+0x93564) [0x843564] -> ../src/molds(+0x93e22) [0x843e22] -> ../src/molds(+0xcdd0) [0x7bcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7069a20] +> ../src/molds(+0xd8da) [0x45d8da] +> ../src/molds(+0xd9fe) [0x45d9fe] +> ../src/molds(+0x57c6c) [0x4a7c6c] +> ../src/molds(+0x8400a) [0x4d400a] +> ../src/molds(+0x93564) [0x4e3564] +> ../src/molds(+0x93e22) [0x4e3e22] +> ../src/molds(+0xcdd0) [0x45cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6325a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -30514,14 +30581,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x60d8da] -> ../src/molds(+0xd9fe) [0x60d9fe] -> ../src/molds(+0x57c6c) [0x657c6c] -> ../src/molds(+0x8400a) [0x68400a] -> ../src/molds(+0x93564) [0x693564] -> ../src/molds(+0x93e22) [0x693e22] -> ../src/molds(+0xcdd0) [0x60cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7159a20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x8400a) [0x4c400a] +> ../src/molds(+0x93564) [0x4d3564] +> ../src/molds(+0x93e22) [0x4d3e22] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb631ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -31102,14 +31169,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x54d8da] -> ../src/molds(+0xd9fe) [0x54d9fe] -> ../src/molds(+0x57c6c) [0x597c6c] -> ../src/molds(+0x8400a) [0x5c400a] -> ../src/molds(+0x93564) [0x5d3564] -> ../src/molds(+0x93e22) [0x5d3e22] -> ../src/molds(+0xcdd0) [0x54cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f13a20] +> ../src/molds(+0xd8da) [0x4cd8da] +> ../src/molds(+0xd9fe) [0x4cd9fe] +> ../src/molds(+0x57c6c) [0x517c6c] +> ../src/molds(+0x8400a) [0x54400a] +> ../src/molds(+0x93564) [0x553564] +> ../src/molds(+0x93e22) [0x553e22] +> ../src/molds(+0xcdd0) [0x4ccdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb636fa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -33011,14 +33078,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xbfd8da] -> ../src/molds(+0xd9fe) [0xbfd9fe] -> ../src/molds(+0x57c6c) [0xc47c6c] -> ../src/molds(+0x8400a) [0xc7400a] -> ../src/molds(+0x93564) [0xc83564] -> ../src/molds(+0x93e22) [0xc83e22] -> ../src/molds(+0xcdd0) [0xbfcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7270a20] +> ../src/molds(+0xd8da) [0x4dd8da] +> ../src/molds(+0xd9fe) [0x4dd9fe] +> ../src/molds(+0x57c6c) [0x527c6c] +> ../src/molds(+0x8400a) [0x55400a] +> ../src/molds(+0x93564) [0x563564] +> ../src/molds(+0x93e22) [0x563e22] +> ../src/molds(+0xcdd0) [0x4dcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63b1a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -34913,14 +34980,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x8ad8da] -> ../src/molds(+0xd9fe) [0x8ad9fe] -> ../src/molds(+0x57c6c) [0x8f7c6c] -> ../src/molds(+0x8400a) [0x92400a] -> ../src/molds(+0x93564) [0x933564] -> ../src/molds(+0x93e22) [0x933e22] -> ../src/molds(+0xcdd0) [0x8acdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf708aa20] +> ../src/molds(+0xd8da) [0x47d8da] +> ../src/molds(+0xd9fe) [0x47d9fe] +> ../src/molds(+0x57c6c) [0x4c7c6c] +> ../src/molds(+0x8400a) [0x4f400a] +> ../src/molds(+0x93564) [0x503564] +> ../src/molds(+0x93e22) [0x503e22] +> ../src/molds(+0xcdd0) [0x47cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63e3a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -36815,14 +36882,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa1d8da] -> ../src/molds(+0xd9fe) [0xa1d9fe] -> ../src/molds(+0x57c6c) [0xa67c6c] -> ../src/molds(+0x8400a) [0xa9400a] -> ../src/molds(+0x93564) [0xaa3564] -> ../src/molds(+0x93e22) [0xaa3e22] -> ../src/molds(+0xcdd0) [0xa1cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf70b4a20] +> ../src/molds(+0xd8da) [0x41d8da] +> ../src/molds(+0xd9fe) [0x41d9fe] +> ../src/molds(+0x57c6c) [0x467c6c] +> ../src/molds(+0x8400a) [0x49400a] +> ../src/molds(+0x93564) [0x4a3564] +> ../src/molds(+0x93e22) [0x4a3e22] +> ../src/molds(+0xcdd0) [0x41cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb636ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -37818,14 +37885,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x41d8da] -> ../src/molds(+0xd9fe) [0x41d9fe] -> ../src/molds(+0x57c6c) [0x467c6c] -> ../src/molds(+0x8400a) [0x49400a] -> ../src/molds(+0x93564) [0x4a3564] -> ../src/molds(+0x93e22) [0x4a3e22] -> ../src/molds(+0xcdd0) [0x41cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e59a20] +> ../src/molds(+0xd8da) [0x48d8da] +> ../src/molds(+0xd9fe) [0x48d9fe] +> ../src/molds(+0x57c6c) [0x4d7c6c] +> ../src/molds(+0x8400a) [0x50400a] +> ../src/molds(+0x93564) [0x513564] +> ../src/molds(+0x93e22) [0x513e22] +> ../src/molds(+0xcdd0) [0x48cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb633da20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -38814,14 +38881,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x9ad8da] -> ../src/molds(+0xd9fe) [0x9ad9fe] -> ../src/molds(+0x57c6c) [0x9f7c6c] -> ../src/molds(+0x8400a) [0xa2400a] -> ../src/molds(+0x93564) [0xa33564] -> ../src/molds(+0x93e22) [0xa33e22] -> ../src/molds(+0xcdd0) [0x9acdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7280a20] +> ../src/molds(+0xd8da) [0x42d8da] +> ../src/molds(+0xd9fe) [0x42d9fe] +> ../src/molds(+0x57c6c) [0x477c6c] +> ../src/molds(+0x8400a) [0x4a400a] +> ../src/molds(+0x93564) [0x4b3564] +> ../src/molds(+0x93e22) [0x4b3e22] +> ../src/molds(+0xcdd0) [0x42cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63c7a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -39810,14 +39877,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x5bd8da] -> ../src/molds(+0xd9fe) [0x5bd9fe] -> ../src/molds(+0x57c6c) [0x607c6c] -> ../src/molds(+0x8400a) [0x63400a] -> ../src/molds(+0x93564) [0x643564] -> ../src/molds(+0x93e22) [0x643e22] -> ../src/molds(+0xcdd0) [0x5bcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7256a20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x8400a) [0x4c400a] +> ../src/molds(+0x93564) [0x4d3564] +> ../src/molds(+0x93e22) [0x4d3e22] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63d8a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -39880,13 +39947,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x63d8da] -> ../src/molds(+0xd9fe) [0x63d9fe] -> ../src/molds(+0x57c6c) [0x687c6c] -> ../src/molds(+0x93262) [0x6c3262] -> ../src/molds(+0x93e14) [0x6c3e14] -> ../src/molds(+0xcdd0) [0x63cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f17a20] +> ../src/molds(+0xd8da) [0x4ed8da] +> ../src/molds(+0xd9fe) [0x4ed9fe] +> ../src/molds(+0x57c6c) [0x537c6c] +> ../src/molds(+0x93262) [0x573262] +> ../src/molds(+0x93e14) [0x573e14] +> ../src/molds(+0xcdd0) [0x4ecdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63a2a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -39943,13 +40010,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x4bd8da] -> ../src/molds(+0xd9fe) [0x4bd9fe] -> ../src/molds(+0x57c6c) [0x507c6c] -> ../src/molds(+0x93262) [0x543262] -> ../src/molds(+0x93e14) [0x543e14] -> ../src/molds(+0xcdd0) [0x4bcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf73b2a20] +> ../src/molds(+0xd8da) [0x45d8da] +> ../src/molds(+0xd9fe) [0x45d9fe] +> ../src/molds(+0x57c6c) [0x4a7c6c] +> ../src/molds(+0x93262) [0x4e3262] +> ../src/molds(+0x93e14) [0x4e3e14] +> ../src/molds(+0xcdd0) [0x45cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6330a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -40006,13 +40073,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x4bd8da] -> ../src/molds(+0xd9fe) [0x4bd9fe] -> ../src/molds(+0x57c6c) [0x507c6c] -> ../src/molds(+0x93262) [0x543262] -> ../src/molds(+0x93e14) [0x543e14] -> ../src/molds(+0xcdd0) [0x4bcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf71dea20] +> ../src/molds(+0xd8da) [0x4ed8da] +> ../src/molds(+0xd9fe) [0x4ed9fe] +> ../src/molds(+0x57c6c) [0x537c6c] +> ../src/molds(+0x93262) [0x573262] +> ../src/molds(+0x93e14) [0x573e14] +> ../src/molds(+0xcdd0) [0x4ecdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63cba20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -40080,13 +40147,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xbbd8da] -> ../src/molds(+0xd9fe) [0xbbd9fe] -> ../src/molds(+0x57c6c) [0xc07c6c] -> ../src/molds(+0x93262) [0xc43262] -> ../src/molds(+0x93e14) [0xc43e14] -> ../src/molds(+0xcdd0) [0xbbcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf70ffa20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x93262) [0x4d3262] +> ../src/molds(+0x93e14) [0x4d3e14] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb640ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -40152,13 +40219,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x7fd8da] -> ../src/molds(+0xd9fe) [0x7fd9fe] -> ../src/molds(+0x57c6c) [0x847c6c] -> ../src/molds(+0x93262) [0x883262] -> ../src/molds(+0x93e14) [0x883e14] -> ../src/molds(+0xcdd0) [0x7fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf73d4a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb632ea20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -40224,13 +40291,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x80d8da] -> ../src/molds(+0xd9fe) [0x80d9fe] -> ../src/molds(+0x57c6c) [0x857c6c] -> ../src/molds(+0x93262) [0x893262] -> ../src/molds(+0x93e14) [0x893e14] -> ../src/molds(+0xcdd0) [0x80cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6cd2a20] +> ../src/molds(+0xd8da) [0x43d8da] +> ../src/molds(+0xd9fe) [0x43d9fe] +> ../src/molds(+0x57c6c) [0x487c6c] +> ../src/molds(+0x93262) [0x4c3262] +> ../src/molds(+0x93e14) [0x4c3e14] +> ../src/molds(+0xcdd0) [0x43cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6345a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -40381,13 +40448,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb8d8da] -> ../src/molds(+0xd9fe) [0xb8d9fe] -> ../src/molds(+0x57c6c) [0xbd7c6c] -> ../src/molds(+0x93262) [0xc13262] -> ../src/molds(+0x93e14) [0xc13e14] -> ../src/molds(+0xcdd0) [0xb8cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e9fa20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63e9a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -40531,13 +40598,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa5d8da] -> ../src/molds(+0xd9fe) [0xa5d9fe] -> ../src/molds(+0x57c6c) [0xaa7c6c] -> ../src/molds(+0x93262) [0xae3262] -> ../src/molds(+0x93e14) [0xae3e14] -> ../src/molds(+0xcdd0) [0xa5cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f81a20] +> ../src/molds(+0xd8da) [0x4ad8da] +> ../src/molds(+0xd9fe) [0x4ad9fe] +> ../src/molds(+0x57c6c) [0x4f7c6c] +> ../src/molds(+0x93262) [0x533262] +> ../src/molds(+0x93e14) [0x533e14] +> ../src/molds(+0xcdd0) [0x4acdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6397a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -40681,13 +40748,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x54d8da] -> ../src/molds(+0xd9fe) [0x54d9fe] -> ../src/molds(+0x57c6c) [0x597c6c] -> ../src/molds(+0x93262) [0x5d3262] -> ../src/molds(+0x93e14) [0x5d3e14] -> ../src/molds(+0xcdd0) [0x54cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7236a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6357a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -40975,13 +41042,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x51d8da] -> ../src/molds(+0xd9fe) [0x51d9fe] -> ../src/molds(+0x57c6c) [0x567c6c] -> ../src/molds(+0x93262) [0x5a3262] -> ../src/molds(+0x93e14) [0x5a3e14] -> ../src/molds(+0xcdd0) [0x51cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7013a20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x93262) [0x4d3262] +> ../src/molds(+0x93e14) [0x4d3e14] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb630fa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -41266,13 +41333,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb1d8da] -> ../src/molds(+0xd9fe) [0xb1d9fe] -> ../src/molds(+0x57c6c) [0xb67c6c] -> ../src/molds(+0x93262) [0xba3262] -> ../src/molds(+0x93e14) [0xba3e14] -> ../src/molds(+0xcdd0) [0xb1cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c18a20] +> ../src/molds(+0xd8da) [0x48d8da] +> ../src/molds(+0xd9fe) [0x48d9fe] +> ../src/molds(+0x57c6c) [0x4d7c6c] +> ../src/molds(+0x93262) [0x513262] +> ../src/molds(+0x93e14) [0x513e14] +> ../src/molds(+0xcdd0) [0x48cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb635fa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -41557,13 +41624,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x9bd8da] -> ../src/molds(+0xd9fe) [0x9bd9fe] -> ../src/molds(+0x57c6c) [0xa07c6c] -> ../src/molds(+0x93262) [0xa43262] -> ../src/molds(+0x93e14) [0xa43e14] -> ../src/molds(+0xcdd0) [0x9bcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7273a20] +> ../src/molds(+0xd8da) [0x47d8da] +> ../src/molds(+0xd9fe) [0x47d9fe] +> ../src/molds(+0x57c6c) [0x4c7c6c] +> ../src/molds(+0x93262) [0x503262] +> ../src/molds(+0x93e14) [0x503e14] +> ../src/molds(+0xcdd0) [0x47cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63a3a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -41678,13 +41745,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x65d8da] -> ../src/molds(+0xd9fe) [0x65d9fe] -> ../src/molds(+0x57c6c) [0x6a7c6c] -> ../src/molds(+0x93262) [0x6e3262] -> ../src/molds(+0x93e14) [0x6e3e14] -> ../src/molds(+0xcdd0) [0x65cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7058a20] +> ../src/molds(+0xd8da) [0x47d8da] +> ../src/molds(+0xd9fe) [0x47d9fe] +> ../src/molds(+0x57c6c) [0x4c7c6c] +> ../src/molds(+0x93262) [0x503262] +> ../src/molds(+0x93e14) [0x503e14] +> ../src/molds(+0xcdd0) [0x47cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6404a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -41792,13 +41859,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x5fd8da] -> ../src/molds(+0xd9fe) [0x5fd9fe] -> ../src/molds(+0x57c6c) [0x647c6c] -> ../src/molds(+0x93262) [0x683262] -> ../src/molds(+0x93e14) [0x683e14] -> ../src/molds(+0xcdd0) [0x5fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7331a20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x93262) [0x543262] +> ../src/molds(+0x93e14) [0x543e14] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63b2a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -41906,13 +41973,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x96d8da] -> ../src/molds(+0xd9fe) [0x96d9fe] -> ../src/molds(+0x57c6c) [0x9b7c6c] -> ../src/molds(+0x93262) [0x9f3262] -> ../src/molds(+0x93e14) [0x9f3e14] -> ../src/molds(+0xcdd0) [0x96cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f6ba20] +> ../src/molds(+0xd8da) [0x49d8da] +> ../src/molds(+0xd9fe) [0x49d9fe] +> ../src/molds(+0x57c6c) [0x4e7c6c] +> ../src/molds(+0x93262) [0x523262] +> ../src/molds(+0x93e14) [0x523e14] +> ../src/molds(+0xcdd0) [0x49cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63bba20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -42047,13 +42114,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x82d8da] -> ../src/molds(+0xd9fe) [0x82d9fe] -> ../src/molds(+0x57c6c) [0x877c6c] -> ../src/molds(+0x93262) [0x8b3262] -> ../src/molds(+0x93e14) [0x8b3e14] -> ../src/molds(+0xcdd0) [0x82cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c2ea20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x93262) [0x493262] +> ../src/molds(+0x93e14) [0x493e14] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb638ea20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -42186,13 +42253,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x62d8da] -> ../src/molds(+0xd9fe) [0x62d9fe] -> ../src/molds(+0x57c6c) [0x677c6c] -> ../src/molds(+0x93262) [0x6b3262] -> ../src/molds(+0x93e14) [0x6b3e14] -> ../src/molds(+0xcdd0) [0x62cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7137a20] +> ../src/molds(+0xd8da) [0x48d8da] +> ../src/molds(+0xd9fe) [0x48d9fe] +> ../src/molds(+0x57c6c) [0x4d7c6c] +> ../src/molds(+0x93262) [0x513262] +> ../src/molds(+0x93e14) [0x513e14] +> ../src/molds(+0xcdd0) [0x48cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6321a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -42325,13 +42392,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x75d8da] -> ../src/molds(+0xd9fe) [0x75d9fe] -> ../src/molds(+0x57c6c) [0x7a7c6c] -> ../src/molds(+0x93262) [0x7e3262] -> ../src/molds(+0x93e14) [0x7e3e14] -> ../src/molds(+0xcdd0) [0x75cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf70ffa20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x93262) [0x493262] +> ../src/molds(+0x93e14) [0x493e14] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6316a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -42900,14 +42967,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x4cd8da] -> ../src/molds(+0xd9fe) [0x4cd9fe] -> ../src/molds(+0x57c6c) [0x517c6c] -> ../src/molds(+0x8400a) [0x54400a] -> ../src/molds(+0x93564) [0x553564] -> ../src/molds(+0x93e22) [0x553e22] -> ../src/molds(+0xcdd0) [0x4ccdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e51a20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x8400a) [0x48400a] +> ../src/molds(+0x93564) [0x493564] +> ../src/molds(+0x93e22) [0x493e22] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63b6a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -43470,14 +43537,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x50d8da] -> ../src/molds(+0xd9fe) [0x50d9fe] -> ../src/molds(+0x57c6c) [0x557c6c] -> ../src/molds(+0x8400a) [0x58400a] -> ../src/molds(+0x93564) [0x593564] -> ../src/molds(+0x93e22) [0x593e22] -> ../src/molds(+0xcdd0) [0x50cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7182a20] +> ../src/molds(+0xd8da) [0x4fd8da] +> ../src/molds(+0xd9fe) [0x4fd9fe] +> ../src/molds(+0x57c6c) [0x547c6c] +> ../src/molds(+0x8400a) [0x57400a] +> ../src/molds(+0x93564) [0x583564] +> ../src/molds(+0x93e22) [0x583e22] +> ../src/molds(+0xcdd0) [0x4fcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6384a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -44040,14 +44107,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa0d8da] -> ../src/molds(+0xd9fe) [0xa0d9fe] -> ../src/molds(+0x57c6c) [0xa57c6c] -> ../src/molds(+0x8400a) [0xa8400a] -> ../src/molds(+0x93564) [0xa93564] -> ../src/molds(+0x93e22) [0xa93e22] -> ../src/molds(+0xcdd0) [0xa0cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf737fa20] +> ../src/molds(+0xd8da) [0x48d8da] +> ../src/molds(+0xd9fe) [0x48d9fe] +> ../src/molds(+0x57c6c) [0x4d7c6c] +> ../src/molds(+0x8400a) [0x50400a] +> ../src/molds(+0x93564) [0x513564] +> ../src/molds(+0x93e22) [0x513e22] +> ../src/molds(+0xcdd0) [0x48cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6368a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -45931,14 +45998,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x86d8da] -> ../src/molds(+0xd9fe) [0x86d9fe] -> ../src/molds(+0x57c6c) [0x8b7c6c] -> ../src/molds(+0x8400a) [0x8e400a] -> ../src/molds(+0x93564) [0x8f3564] -> ../src/molds(+0x93e22) [0x8f3e22] -> ../src/molds(+0xcdd0) [0x86cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7359a20] +> ../src/molds(+0xd8da) [0x4dd8da] +> ../src/molds(+0xd9fe) [0x4dd9fe] +> ../src/molds(+0x57c6c) [0x527c6c] +> ../src/molds(+0x8400a) [0x55400a] +> ../src/molds(+0x93564) [0x563564] +> ../src/molds(+0x93e22) [0x563e22] +> ../src/molds(+0xcdd0) [0x4dcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6392a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -47815,14 +47882,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x45d8da] -> ../src/molds(+0xd9fe) [0x45d9fe] -> ../src/molds(+0x57c6c) [0x4a7c6c] -> ../src/molds(+0x8400a) [0x4d400a] -> ../src/molds(+0x93564) [0x4e3564] -> ../src/molds(+0x93e22) [0x4e3e22] -> ../src/molds(+0xcdd0) [0x45cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf71fba20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x8400a) [0x53400a] +> ../src/molds(+0x93564) [0x543564] +> ../src/molds(+0x93e22) [0x543e22] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63c0a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -49699,14 +49766,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x40d8da] -> ../src/molds(+0xd9fe) [0x40d9fe] -> ../src/molds(+0x57c6c) [0x457c6c] -> ../src/molds(+0x8400a) [0x48400a] -> ../src/molds(+0x93564) [0x493564] -> ../src/molds(+0x93e22) [0x493e22] -> ../src/molds(+0xcdd0) [0x40cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6eaaa20] +> ../src/molds(+0xd8da) [0x4ed8da] +> ../src/molds(+0xd9fe) [0x4ed9fe] +> ../src/molds(+0x57c6c) [0x537c6c] +> ../src/molds(+0x8400a) [0x56400a] +> ../src/molds(+0x93564) [0x573564] +> ../src/molds(+0x93e22) [0x573e22] +> ../src/molds(+0xcdd0) [0x4ecdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb634aa20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -50678,14 +50745,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb0d8da] -> ../src/molds(+0xd9fe) [0xb0d9fe] -> ../src/molds(+0x57c6c) [0xb57c6c] -> ../src/molds(+0x8400a) [0xb8400a] -> ../src/molds(+0x93564) [0xb93564] -> ../src/molds(+0x93e22) [0xb93e22] -> ../src/molds(+0xcdd0) [0xb0cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f0fa20] +> ../src/molds(+0xd8da) [0x4ed8da] +> ../src/molds(+0xd9fe) [0x4ed9fe] +> ../src/molds(+0x57c6c) [0x537c6c] +> ../src/molds(+0x8400a) [0x56400a] +> ../src/molds(+0x93564) [0x573564] +> ../src/molds(+0x93e22) [0x573e22] +> ../src/molds(+0xcdd0) [0x4ecdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63aca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -51650,14 +51717,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x48d8da] -> ../src/molds(+0xd9fe) [0x48d9fe] -> ../src/molds(+0x57c6c) [0x4d7c6c] -> ../src/molds(+0x8400a) [0x50400a] -> ../src/molds(+0x93564) [0x513564] -> ../src/molds(+0x93e22) [0x513e22] -> ../src/molds(+0xcdd0) [0x48cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7026a20] +> ../src/molds(+0xd8da) [0x47d8da] +> ../src/molds(+0xd9fe) [0x47d9fe] +> ../src/molds(+0x57c6c) [0x4c7c6c] +> ../src/molds(+0x8400a) [0x4f400a] +> ../src/molds(+0x93564) [0x503564] +> ../src/molds(+0x93e22) [0x503e22] +> ../src/molds(+0xcdd0) [0x47cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6344a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -52622,14 +52689,14 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb6d8da] -> ../src/molds(+0xd9fe) [0xb6d9fe] -> ../src/molds(+0x57c6c) [0xbb7c6c] -> ../src/molds(+0x8400a) [0xbe400a] -> ../src/molds(+0x93564) [0xbf3564] -> ../src/molds(+0x93e22) [0xbf3e22] -> ../src/molds(+0xcdd0) [0xb6cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf71efa20] +> ../src/molds(+0xd8da) [0x45d8da] +> ../src/molds(+0xd9fe) [0x45d9fe] +> ../src/molds(+0x57c6c) [0x4a7c6c] +> ../src/molds(+0x8400a) [0x4d400a] +> ../src/molds(+0x93564) [0x4e3564] +> ../src/molds(+0x93e22) [0x4e3e22] +> ../src/molds(+0xcdd0) [0x45cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6330a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -52692,13 +52759,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x9bd8da] -> ../src/molds(+0xd9fe) [0x9bd9fe] -> ../src/molds(+0x57c6c) [0xa07c6c] -> ../src/molds(+0x93262) [0xa43262] -> ../src/molds(+0x93e14) [0xa43e14] -> ../src/molds(+0xcdd0) [0x9bcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7211a20] +> ../src/molds(+0xd8da) [0x48d8da] +> ../src/molds(+0xd9fe) [0x48d9fe] +> ../src/molds(+0x57c6c) [0x4d7c6c] +> ../src/molds(+0x93262) [0x513262] +> ../src/molds(+0x93e14) [0x513e14] +> ../src/molds(+0xcdd0) [0x48cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb640ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -52755,13 +52822,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x81d8da] -> ../src/molds(+0xd9fe) [0x81d9fe] -> ../src/molds(+0x57c6c) [0x867c6c] -> ../src/molds(+0x93262) [0x8a3262] -> ../src/molds(+0x93e14) [0x8a3e14] -> ../src/molds(+0xcdd0) [0x81cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7154a20] +> ../src/molds(+0xd8da) [0x4fd8da] +> ../src/molds(+0xd9fe) [0x4fd9fe] +> ../src/molds(+0x57c6c) [0x547c6c] +> ../src/molds(+0x93262) [0x583262] +> ../src/molds(+0x93e14) [0x583e14] +> ../src/molds(+0xcdd0) [0x4fcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63a2a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -52818,13 +52885,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x65d8da] -> ../src/molds(+0xd9fe) [0x65d9fe] -> ../src/molds(+0x57c6c) [0x6a7c6c] -> ../src/molds(+0x93262) [0x6e3262] -> ../src/molds(+0x93e14) [0x6e3e14] -> ../src/molds(+0xcdd0) [0x65cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e52a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6335a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -52909,26 +52976,26 @@ < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 -> Energy of MO: 0 occ -3.510044e+00 -9.551392e+01 -> Energy of MO: 1 occ -3.065410e+00 -8.341471e+01 -> Energy of MO: 2 occ -2.785449e+00 -7.579654e+01 -> Energy of MO: 3 occ -2.783610e+00 -7.574648e+01 -> Energy of MO: 4 occ -2.689211e+00 -7.317774e+01 -> Energy of MO: 5 occ -2.630752e+00 -7.158699e+01 -> Energy of MO: 6 occ -2.562924e+00 -6.974126e+01 -> Energy of MO: 7 unocc -2.502273e+00 -6.809086e+01 -> Energy of MO: 8 unocc -2.483355e+00 -6.757606e+01 -> Energy of MO: 9 unocc -2.481352e+00 -6.752158e+01 -> Energy of MO: 10 unocc -2.419833e+00 -6.584754e+01 -> Energy of MO: 11 unocc -2.080646e+00 -5.661771e+01 -> Energy of MO: 12 unocc -2.024322e+00 -5.508505e+01 -> Energy of MO: 13 unocc -2.005298e+00 -5.456739e+01 +> Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 +> Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 +> Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 +> Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 +> Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 +> Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 +> Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 +> Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 +> Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 +> Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 +> Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 +> Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 +> Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 +> Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 -> Electronic energy(SCF): 4.144027e+00 1.127656e+02 +> Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 -> Total Dipole moment(SCF): 6.569509e+00 -1.642170e-01 -1.821846e-02 6.571587e+00 1.669803e+01 -4.173981e-01 -4.630672e-02 1.670331e+01 +> Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 -> Electronic Dipole moment(SCF): 6.597196e+00 -1.528814e-01 -4.074060e-03 6.598968e+00 1.676840e+01 -3.885859e-01 -1.035523e-02 1.677291e+01 +> Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 @@ -52937,7 +53004,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642280e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -53151,13 +53218,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x58d8da] -> ../src/molds(+0xd9fe) [0x58d9fe] -> ../src/molds(+0x57c6c) [0x5d7c6c] -> ../src/molds(+0x93262) [0x613262] -> ../src/molds(+0x93e14) [0x613e14] -> ../src/molds(+0xcdd0) [0x58cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6f0da20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x93262) [0x493262] +> ../src/molds(+0x93e14) [0x493e14] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6357a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -53301,13 +53368,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x80d8da] -> ../src/molds(+0xd9fe) [0x80d9fe] -> ../src/molds(+0x57c6c) [0x857c6c] -> ../src/molds(+0x93262) [0x893262] -> ../src/molds(+0x93e14) [0x893e14] -> ../src/molds(+0xcdd0) [0x80cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7084a20] +> ../src/molds(+0xd8da) [0x4fd8da] +> ../src/molds(+0xd9fe) [0x4fd9fe] +> ../src/molds(+0x57c6c) [0x547c6c] +> ../src/molds(+0x93262) [0x583262] +> ../src/molds(+0x93e14) [0x583e14] +> ../src/molds(+0xcdd0) [0x4fcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6406a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -53451,13 +53518,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x70d8da] -> ../src/molds(+0xd9fe) [0x70d9fe] -> ../src/molds(+0x57c6c) [0x757c6c] -> ../src/molds(+0x93262) [0x793262] -> ../src/molds(+0x93e14) [0x793e14] -> ../src/molds(+0xcdd0) [0x70cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c98a20] +> ../src/molds(+0xd8da) [0x47d8da] +> ../src/molds(+0xd9fe) [0x47d9fe] +> ../src/molds(+0x57c6c) [0x4c7c6c] +> ../src/molds(+0x93262) [0x503262] +> ../src/molds(+0x93e14) [0x503e14] +> ../src/molds(+0xcdd0) [0x47cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63e9a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -54006,26 +54073,26 @@ < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 -> Energy of MO: 0 occ -3.510046e+00 -9.551397e+01 -> Energy of MO: 1 occ -3.065411e+00 -8.341476e+01 -> Energy of MO: 2 occ -2.785451e+00 -7.579659e+01 -> Energy of MO: 3 occ -2.783611e+00 -7.574651e+01 -> Energy of MO: 4 occ -2.689212e+00 -7.317778e+01 -> Energy of MO: 5 occ -2.630754e+00 -7.158703e+01 -> Energy of MO: 6 occ -2.562925e+00 -6.974129e+01 -> Energy of MO: 7 unocc -2.502274e+00 -6.809090e+01 -> Energy of MO: 8 unocc -2.483356e+00 -6.757610e+01 -> Energy of MO: 9 unocc -2.481354e+00 -6.752162e+01 -> Energy of MO: 10 unocc -2.419835e+00 -6.584759e+01 -> Energy of MO: 11 unocc -2.080648e+00 -5.661775e+01 -> Energy of MO: 12 unocc -2.024324e+00 -5.508509e+01 -> Energy of MO: 13 unocc -2.005301e+00 -5.456745e+01 +> Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 +> Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 +> Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 +> Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 +> Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 +> Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 +> Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 +> Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 +> Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 +> Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 +> Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 +> Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 +> Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 +> Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 -> Electronic energy(SCF): 4.144031e+00 1.127657e+02 +> Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 -> Total Dipole moment(SCF): 6.569506e+00 -1.642171e-01 -1.819940e-02 6.571584e+00 1.669802e+01 -4.173982e-01 -4.625827e-02 1.670330e+01 +> Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 -> Electronic Dipole moment(SCF): 6.597193e+00 -1.528815e-01 -4.055000e-03 6.598966e+00 1.676840e+01 -3.885860e-01 -1.030678e-02 1.677290e+01 +> Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 @@ -54034,7 +54101,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642265e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -54091,55 +54158,55 @@ < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) -> Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.216411e-03 (6 -> 7) -> Excitation energies: 2 -3.826107e-02 -1.041145e+00 2.817224e-02 (6 -> 7) -> Excitation energies: 3 -1.758910e-02 -4.786276e-01 1.979744e-02 (6 -> 8) -> Excitation energies: 4 2.750952e-02 7.485780e-01 9.723147e-01 (6 -> 7) -> Excitation energies: 5 4.169089e-02 1.134476e+00 9.453301e-01 (6 -> 8) -> Excitation energies: 6 4.277133e-02 1.163876e+00 9.454763e-01 (6 -> 9) -> Excitation energies: 7 8.157278e-02 2.219726e+00 2.221772e-02 (6 -> 7) -> Excitation energies: 8 8.445836e-02 2.298247e+00 9.613707e-02 (6 -> 7) -> Excitation energies: 9 1.545062e-01 4.204362e+00 8.909466e-02 (6 -> 11) -> Excitation energies: 10 1.907244e-01 5.189916e+00 3.785965e-02 (6 -> 8) -> Excitation energies: 11 1.923019e-01 5.232843e+00 3.954292e-02 (6 -> 9) -> Excitation energies: 12 2.036664e-01 5.542089e+00 1.598190e-01 (6 -> 10) -> Excitation energies: 13 2.584248e-01 7.032153e+00 9.194829e-01 (5 -> 11) -> Excitation energies: 14 2.780442e-01 7.566029e+00 5.329919e-02 (5 -> 11) -> Excitation energies: 15 2.810223e-01 7.647068e+00 1.089085e-01 (5 -> 11) -> Excitation energies: 16 2.986247e-01 8.126057e+00 3.950874e-01 (5 -> 12) -> Excitation energies: 17 2.998561e-01 8.159566e+00 7.282118e-01 (5 -> 12) -> Excitation energies: 18 3.007706e-01 8.184449e+00 -1.781983e-01 (5 -> 13) -> Excitation energies: 19 3.009906e-01 8.190436e+00 4.142606e-01 (5 -> 12) -> Excitation energies: 20 3.025967e-01 8.234141e+00 4.007042e-01 (5 -> 13) -> Excitation energies: 21 3.030875e-01 8.247495e+00 5.714480e-01 (5 -> 13) -> Excitation energies: 22 3.391968e-01 9.230089e+00 5.650921e-01 (6 -> 11) -> Excitation energies: 23 3.492977e-01 9.504950e+00 9.277746e-01 (6 -> 12) -> Excitation energies: 24 3.623143e-01 9.859152e+00 8.842043e-02 (5 -> 10) -> Excitation energies: 25 3.682883e-01 1.002172e+01 8.816797e-01 (6 -> 13) -> Excitation energies: 26 4.117865e-01 1.120537e+01 6.117330e-01 (6 -> 11) -> Excitation energies: 27 4.886520e-01 1.329700e+01 2.652802e-01 (4 -> 11) -> Excitation energies: 28 5.310270e-01 1.445010e+01 1.724747e-01 (4 -> 12) -> Excitation energies: 29 5.483104e-01 1.492040e+01 8.502527e-02 (4 -> 11) -> Excitation energies: 30 5.494076e-01 1.495026e+01 4.539008e-02 (4 -> 11) -> Excitation energies: 31 5.599053e-01 1.523592e+01 9.224367e-01 (4 -> 11) -> Excitation energies: 32 5.870229e-01 1.597383e+01 9.215666e-01 (4 -> 12) -> Excitation energies: 33 6.040995e-01 1.643852e+01 9.251371e-01 (4 -> 13) -> Excitation energies: 34 6.962319e-01 1.894559e+01 7.341426e-01 (3 -> 11) -> Excitation energies: 35 7.015947e-01 1.909152e+01 7.330101e-01 (2 -> 11) -> Excitation energies: 36 7.543925e-01 2.052823e+01 7.947433e-01 (3 -> 12) -> Excitation energies: 37 7.578468e-01 2.062223e+01 7.938628e-01 (2 -> 12) -> Excitation energies: 38 7.713594e-01 2.098993e+01 -7.288278e-01 (3 -> 13) -> Excitation energies: 39 7.769693e-01 2.114258e+01 7.275239e-01 (2 -> 13) -> Excitation energies: 40 8.677385e-01 2.361256e+01 9.337978e-01 (1 -> 11) -> Excitation energies: 41 8.914255e-01 2.425712e+01 9.437589e-01 (1 -> 12) -> Excitation energies: 42 9.104221e-01 2.477404e+01 9.219109e-01 (1 -> 13) -> Excitation energies: 43 9.794646e-01 2.665280e+01 9.749268e-01 (0 -> 7) -> Excitation energies: 44 1.009394e+00 2.746722e+01 9.933840e-01 (0 -> 8) -> Excitation energies: 45 1.011013e+00 2.751128e+01 9.940317e-01 (0 -> 9) -> Excitation energies: 46 1.044997e+00 2.843603e+01 9.850224e-01 (0 -> 10) +> Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) +> Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) +> Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) +> Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) +> Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) +> Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) +> Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) +> Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) +> Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) +> Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) +> Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) +> Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) +> Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) +> Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) +> Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) +> Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) +> Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) +> Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) +> Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) +> Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) +> Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) +> Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) +> Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) +> Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) +> Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) +> Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) +> Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) +> Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) +> Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) +> Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) +> Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) +> Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) +> Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) +> Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) +> Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) +> Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) +> Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) +> Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) +> Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) +> Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) +> Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) +> Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) +> Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) +> Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) +> Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) +> Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) -> Excitation energies: 48 1.427454e+00 3.884330e+01 9.787200e-01 (0 -> 12) -> Excitation energies: 49 1.445875e+00 3.934457e+01 9.771651e-01 (0 -> 13) +> Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) +> Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 @@ -54190,56 +54257,56 @@ < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 -> Total dipole moment: 0 6.569506e+00 -1.642171e-01 -1.819940e-02 6.571584e+00 1.669802e+01 -4.173982e-01 -4.625827e-02 1.670330e+01 -> Total dipole moment: 1 6.569508e+00 -1.642171e-01 -1.819939e-02 6.571585e+00 1.669803e+01 -4.173982e-01 -4.625825e-02 1.670331e+01 -> Total dipole moment: 2 6.570292e+00 -1.642202e-01 -1.819449e-02 6.572369e+00 1.670002e+01 -4.174061e-01 -4.624580e-02 1.670530e+01 -> Total dipole moment: 3 6.570032e+00 -1.642299e-01 -1.820280e-02 6.572109e+00 1.669936e+01 -4.174308e-01 -4.626692e-02 1.670464e+01 -> Total dipole moment: 4 7.501743e+00 -1.678306e-01 -1.232284e-02 7.503630e+00 1.906753e+01 -4.265828e-01 -3.132154e-02 1.907233e+01 -> Total dipole moment: 5 7.671962e+00 -1.964543e-01 -2.740239e-02 7.674525e+00 1.950019e+01 -4.993370e-01 -6.964994e-02 1.950670e+01 -> Total dipole moment: 6 7.668525e+00 -2.010518e-01 -2.054692e-02 7.671188e+00 1.949145e+01 -5.110229e-01 -5.222506e-02 1.949822e+01 -> Total dipole moment: 7 6.570026e+00 -1.642373e-01 -1.819865e-02 6.572103e+00 1.669934e+01 -4.174496e-01 -4.625637e-02 1.670462e+01 -> Total dipole moment: 8 6.579782e+00 -1.645715e-01 -1.815973e-02 6.581864e+00 1.672414e+01 -4.182992e-01 -4.615743e-02 1.672943e+01 -> Total dipole moment: 9 6.565454e+00 -1.675045e-01 -1.845243e-02 6.567617e+00 1.668772e+01 -4.257541e-01 -4.690140e-02 1.669322e+01 -> Total dipole moment: 10 6.571460e+00 -1.642771e-01 -1.821680e-02 6.573539e+00 1.670299e+01 -4.175509e-01 -4.630250e-02 1.670827e+01 -> Total dipole moment: 11 6.571735e+00 -1.642853e-01 -1.820185e-02 6.573813e+00 1.670369e+01 -4.175718e-01 -4.626450e-02 1.670897e+01 -> Total dipole moment: 12 6.541658e+00 -1.713678e-01 -1.936663e-02 6.543931e+00 1.662724e+01 -4.355736e-01 -4.922507e-02 1.663302e+01 -> Total dipole moment: 13 6.478925e+00 -5.511561e-01 -4.231321e-02 6.502463e+00 1.646779e+01 -1.400899e+00 -1.075495e-01 1.652762e+01 -> Total dipole moment: 14 6.569561e+00 -1.654668e-01 -1.827758e-02 6.571670e+00 1.669816e+01 -4.205748e-01 -4.645699e-02 1.670352e+01 -> Total dipole moment: 15 6.571243e+00 -1.665664e-01 -1.850792e-02 6.573380e+00 1.670244e+01 -4.233697e-01 -4.704246e-02 1.670787e+01 -> Total dipole moment: 16 6.609343e+00 -2.469485e-01 -1.639822e-02 6.613975e+00 1.679928e+01 -6.276807e-01 -4.168014e-02 1.681105e+01 -> Total dipole moment: 17 6.695763e+00 -4.562170e-01 -1.193490e-02 6.711298e+00 1.701893e+01 -1.159588e+00 -3.033549e-02 1.705842e+01 -> Total dipole moment: 18 6.574383e+00 -1.491812e-01 -1.809847e-02 6.576101e+00 1.671042e+01 -3.791809e-01 -4.600173e-02 1.671478e+01 -> Total dipole moment: 19 6.605326e+00 -2.504233e-01 -1.637422e-02 6.610091e+00 1.678907e+01 -6.365127e-01 -4.161913e-02 1.680118e+01 -> Total dipole moment: 20 6.533329e+00 -4.064489e-02 -2.020881e-02 6.533487e+00 1.660607e+01 -1.033090e-01 -5.136568e-02 1.660647e+01 -> Total dipole moment: 21 6.448592e+00 1.008066e-01 -2.413542e-02 6.449425e+00 1.639069e+01 2.562249e-01 -6.134613e-02 1.639281e+01 -> Total dipole moment: 22 6.367517e+00 -2.171330e-01 -2.848787e-02 6.371281e+00 1.618462e+01 -5.518973e-01 -7.240896e-02 1.619419e+01 -> Total dipole moment: 23 6.323966e+00 -6.777731e-01 -1.092032e-02 6.360192e+00 1.607392e+01 -1.722728e+00 -2.775669e-02 1.616600e+01 -> Total dipole moment: 24 6.564574e+00 -1.647267e-01 -1.853725e-02 6.566667e+00 1.668549e+01 -4.186936e-01 -4.711699e-02 1.669080e+01 -> Total dipole moment: 25 6.230533e+00 7.762988e-01 -1.725819e-02 6.278732e+00 1.583644e+01 1.973155e+00 -4.386596e-02 1.595895e+01 -> Total dipole moment: 26 6.105918e+00 -2.243817e-01 -3.613520e-02 6.110147e+00 1.551970e+01 -5.703215e-01 -9.184653e-02 1.553045e+01 -> Total dipole moment: 27 6.482174e+00 -2.010203e-01 -2.075197e-02 6.485324e+00 1.647605e+01 -5.109427e-01 -5.274625e-02 1.648405e+01 -> Total dipole moment: 28 6.504109e+00 -1.921223e-01 -1.889467e-02 6.506974e+00 1.653180e+01 -4.883263e-01 -4.802546e-02 1.653908e+01 -> Total dipole moment: 29 6.560858e+00 -1.681036e-01 -1.843404e-02 6.563037e+00 1.667604e+01 -4.272768e-01 -4.685468e-02 1.668158e+01 -> Total dipole moment: 30 6.564802e+00 -1.660576e-01 -1.833207e-02 6.566927e+00 1.668606e+01 -4.220764e-01 -4.659549e-02 1.669147e+01 -> Total dipole moment: 31 5.536136e+00 -5.453409e-01 -4.430126e-02 5.563108e+00 1.407146e+01 -1.386118e+00 -1.126026e-01 1.414001e+01 -> Total dipole moment: 32 5.870060e+00 -6.348088e-01 -9.496946e-03 5.904293e+00 1.492021e+01 -1.613523e+00 -2.413883e-02 1.500722e+01 -> Total dipole moment: 33 5.711839e+00 7.578428e-01 -1.580951e-02 5.761916e+00 1.451805e+01 1.926245e+00 -4.018378e-02 1.464533e+01 -> Total dipole moment: 34 5.216171e+00 -6.287717e-01 -4.712091e-02 5.254143e+00 1.325819e+01 -1.598179e+00 -1.197694e-01 1.335470e+01 -> Total dipole moment: 35 5.223722e+00 -6.290923e-01 -4.688421e-02 5.261676e+00 1.327738e+01 -1.598993e+00 -1.191678e-01 1.337385e+01 -> Total dipole moment: 36 5.608240e+00 -6.630180e-01 -7.298940e-03 5.647301e+00 1.425473e+01 -1.685224e+00 -1.855206e-02 1.435401e+01 -> Total dipole moment: 37 5.615666e+00 -6.654163e-01 -6.271738e-03 5.654956e+00 1.427360e+01 -1.691320e+00 -1.594117e-02 1.437347e+01 -> Total dipole moment: 38 5.464147e+00 8.621596e-01 -1.316765e-02 5.531762e+00 1.388848e+01 2.191392e+00 -3.346884e-02 1.406034e+01 -> Total dipole moment: 39 5.472965e+00 8.624304e-01 -1.293653e-02 5.540515e+00 1.391089e+01 2.192080e+00 -3.288140e-02 1.408259e+01 -> Total dipole moment: 40 5.921727e+00 -5.801943e-01 -4.411247e-02 5.950246e+00 1.505153e+01 -1.474707e+00 -1.121227e-01 1.512402e+01 -> Total dipole moment: 41 6.227595e+00 -6.571796e-01 -7.595100e-03 6.262179e+00 1.582897e+01 -1.670384e+00 -1.930482e-02 1.591687e+01 -> Total dipole moment: 42 6.093389e+00 7.473914e-01 -1.479512e-02 6.139072e+00 1.548785e+01 1.899680e+00 -3.760544e-02 1.560397e+01 -> Total dipole moment: 43 7.142452e+00 -1.628365e-01 -9.399851e-03 7.144314e+00 1.815431e+01 -4.138891e-01 -2.389204e-02 1.815904e+01 -> Total dipole moment: 44 7.303596e+00 -1.823618e-01 -2.438328e-02 7.305913e+00 1.856389e+01 -4.635176e-01 -6.197612e-02 1.856978e+01 -> Total dipole moment: 45 7.305966e+00 -1.881040e-01 -1.584636e-02 7.308404e+00 1.856992e+01 -4.781128e-01 -4.027744e-02 1.857611e+01 -> Total dipole moment: 46 5.171120e+00 -3.320637e-01 -6.091043e-02 5.182129e+00 1.314368e+01 -8.440220e-01 -1.548189e-01 1.317166e+01 -> Total dipole moment: 47 5.570731e+00 -6.363948e-01 -4.726675e-02 5.607163e+00 1.415939e+01 -1.617554e+00 -1.201401e-01 1.425199e+01 -> Total dipole moment: 48 5.961386e+00 -6.756349e-01 -7.105073e-03 5.999555e+00 1.515234e+01 -1.717293e+00 -1.805930e-02 1.524935e+01 -> Total dipole moment: 49 5.819870e+00 8.493891e-01 -1.348985e-02 5.881542e+00 1.479264e+01 2.158932e+00 -3.428779e-02 1.494939e+01 +> Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 +> Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 +> Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 +> Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 +> Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 +> Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 +> Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 +> Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 +> Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 +> Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 +> Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 +> Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 +> Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 +> Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 +> Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 +> Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 +> Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 +> Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 +> Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 +> Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 +> Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 +> Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 +> Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 +> Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 +> Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 +> Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 +> Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 +> Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 +> Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 +> Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 +> Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 +> Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 +> Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 +> Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 +> Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 +> Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 +> Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 +> Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 +> Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 +> Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 +> Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 +> Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 +> Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 +> Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 +> Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 +> Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 +> Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 +> Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 +> Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 +> Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 @@ -54290,56 +54357,56 @@ < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 -> Electronic dipole moment: 0 6.597193e+00 -1.528815e-01 -4.055000e-03 6.598966e+00 1.676840e+01 -3.885860e-01 -1.030678e-02 1.677290e+01 -> Electronic dipole moment: 1 6.597195e+00 -1.528815e-01 -4.054991e-03 6.598967e+00 1.676840e+01 -3.885861e-01 -1.030676e-02 1.677290e+01 -> Electronic dipole moment: 2 6.597979e+00 -1.528846e-01 -4.050091e-03 6.599751e+00 1.677039e+01 -3.885939e-01 -1.029431e-02 1.677490e+01 -> Electronic dipole moment: 3 6.597719e+00 -1.528943e-01 -4.058404e-03 6.599491e+00 1.676973e+01 -3.886187e-01 -1.031543e-02 1.677424e+01 -> Electronic dipole moment: 4 7.529429e+00 -1.564950e-01 1.821563e-03 7.531056e+00 1.913790e+01 -3.977707e-01 4.629953e-03 1.914204e+01 -> Electronic dipole moment: 5 7.699649e+00 -1.851187e-01 -1.325799e-02 7.701885e+00 1.957056e+01 -4.705248e-01 -3.369845e-02 1.957624e+01 -> Electronic dipole moment: 6 7.696212e+00 -1.897163e-01 -6.402516e-03 7.698553e+00 1.956182e+01 -4.822107e-01 -1.627357e-02 1.956777e+01 -> Electronic dipole moment: 7 6.597713e+00 -1.529017e-01 -4.054253e-03 6.599485e+00 1.676972e+01 -3.886375e-01 -1.030489e-02 1.677422e+01 -> Electronic dipole moment: 8 6.607469e+00 -1.532360e-01 -4.015326e-03 6.609246e+00 1.679451e+01 -3.894870e-01 -1.020594e-02 1.679903e+01 -> Electronic dipole moment: 9 6.593141e+00 -1.561690e-01 -4.308024e-03 6.594992e+00 1.675810e+01 -3.969420e-01 -1.094991e-02 1.676280e+01 -> Electronic dipole moment: 10 6.599147e+00 -1.529415e-01 -4.072402e-03 6.600920e+00 1.677336e+01 -3.887387e-01 -1.035101e-02 1.677787e+01 -> Electronic dipole moment: 11 6.599422e+00 -1.529498e-01 -4.057450e-03 6.601195e+00 1.677406e+01 -3.887596e-01 -1.031301e-02 1.677857e+01 -> Electronic dipole moment: 12 6.569345e+00 -1.600322e-01 -5.222227e-03 6.571296e+00 1.669761e+01 -4.067614e-01 -1.327358e-02 1.670257e+01 -> Electronic dipole moment: 13 6.506612e+00 -5.398205e-01 -2.816880e-02 6.529027e+00 1.653816e+01 -1.372087e+00 -7.159797e-02 1.659513e+01 -> Electronic dipole moment: 14 6.597248e+00 -1.541313e-01 -4.133180e-03 6.599050e+00 1.676854e+01 -3.917626e-01 -1.050550e-02 1.677311e+01 -> Electronic dipole moment: 15 6.598930e+00 -1.552308e-01 -4.363524e-03 6.600757e+00 1.677281e+01 -3.945575e-01 -1.109097e-02 1.677745e+01 -> Electronic dipole moment: 16 6.637030e+00 -2.356129e-01 -2.253823e-03 6.641211e+00 1.686965e+01 -5.988685e-01 -5.728647e-03 1.688028e+01 -> Electronic dipole moment: 17 6.723450e+00 -4.448814e-01 2.209502e-03 6.738153e+00 1.708931e+01 -1.130776e+00 5.615996e-03 1.712668e+01 -> Electronic dipole moment: 18 6.602070e+00 -1.378456e-01 -3.954067e-03 6.603510e+00 1.678079e+01 -3.503687e-01 -1.005024e-02 1.678445e+01 -> Electronic dipole moment: 19 6.633013e+00 -2.390877e-01 -2.229819e-03 6.637321e+00 1.685944e+01 -6.077005e-01 -5.667636e-03 1.687039e+01 -> Electronic dipole moment: 20 6.561016e+00 -2.930931e-02 -6.064406e-03 6.561085e+00 1.667644e+01 -7.449685e-02 -1.541419e-02 1.667662e+01 -> Electronic dipole moment: 21 6.476279e+00 1.121422e-01 -9.991017e-03 6.477257e+00 1.646106e+01 2.850371e-01 -2.539464e-02 1.646355e+01 -> Electronic dipole moment: 22 6.395203e+00 -2.057975e-01 -1.434347e-02 6.398530e+00 1.625499e+01 -5.230851e-01 -3.645747e-02 1.626344e+01 -> Electronic dipole moment: 23 6.351653e+00 -6.664375e-01 3.224080e-03 6.386521e+00 1.614430e+01 -1.693916e+00 8.194795e-03 1.623292e+01 -> Electronic dipole moment: 24 6.592261e+00 -1.533911e-01 -4.392845e-03 6.594047e+00 1.675586e+01 -3.898814e-01 -1.116550e-02 1.676040e+01 -> Electronic dipole moment: 25 6.258220e+00 7.876344e-01 -3.113792e-03 6.307590e+00 1.590681e+01 2.001967e+00 -7.914471e-03 1.603230e+01 -> Electronic dipole moment: 26 6.133605e+00 -2.130461e-01 -2.199080e-02 6.137344e+00 1.559007e+01 -5.415093e-01 -5.589504e-02 1.559957e+01 -> Electronic dipole moment: 27 6.509861e+00 -1.896847e-01 -6.607567e-03 6.512627e+00 1.654642e+01 -4.821306e-01 -1.679476e-02 1.655345e+01 -> Electronic dipole moment: 28 6.531796e+00 -1.807867e-01 -4.750267e-03 6.534299e+00 1.660217e+01 -4.595141e-01 -1.207398e-02 1.660854e+01 -> Electronic dipole moment: 29 6.588545e+00 -1.567680e-01 -4.289643e-03 6.590411e+00 1.674641e+01 -3.984647e-01 -1.090319e-02 1.675116e+01 -> Electronic dipole moment: 30 6.592489e+00 -1.547220e-01 -4.187673e-03 6.594305e+00 1.675644e+01 -3.932642e-01 -1.064400e-02 1.676106e+01 -> Electronic dipole moment: 31 5.563823e+00 -5.340053e-01 -3.015686e-02 5.589472e+00 1.414183e+01 -1.357306e+00 -7.665111e-02 1.420702e+01 -> Electronic dipole moment: 32 5.897747e+00 -6.234732e-01 4.647455e-03 5.930612e+00 1.499058e+01 -1.584711e+00 1.181265e-02 1.507412e+01 -> Electronic dipole moment: 33 5.739525e+00 7.691784e-01 -1.665110e-03 5.790837e+00 1.458842e+01 1.955057e+00 -4.232287e-03 1.471884e+01 -> Electronic dipole moment: 34 5.243858e+00 -6.174362e-01 -3.297651e-02 5.280186e+00 1.332856e+01 -1.569366e+00 -8.381795e-02 1.342090e+01 -> Electronic dipole moment: 35 5.251409e+00 -6.177567e-01 -3.273980e-02 5.287721e+00 1.334775e+01 -1.570181e+00 -8.321630e-02 1.344005e+01 -> Electronic dipole moment: 36 5.635927e+00 -6.516824e-01 6.845461e-03 5.673483e+00 1.432510e+01 -1.656412e+00 1.739943e-02 1.442056e+01 -> Electronic dipole moment: 37 5.643353e+00 -6.540807e-01 7.872664e-03 5.681137e+00 1.434398e+01 -1.662508e+00 2.001032e-02 1.444001e+01 -> Electronic dipole moment: 38 5.491834e+00 8.734952e-01 9.767497e-04 5.560866e+00 1.395885e+01 2.220204e+00 2.482651e-03 1.413432e+01 -> Electronic dipole moment: 39 5.500652e+00 8.737660e-01 1.207867e-03 5.569618e+00 1.398127e+01 2.220892e+00 3.070092e-03 1.415656e+01 -> Electronic dipole moment: 40 5.949414e+00 -5.688588e-01 -2.996807e-02 5.976624e+00 1.512191e+01 -1.445895e+00 -7.617125e-02 1.519106e+01 -> Electronic dipole moment: 41 6.255282e+00 -6.458440e-01 6.549301e-03 6.288538e+00 1.589934e+01 -1.641572e+00 1.664667e-02 1.598387e+01 -> Electronic dipole moment: 42 6.121076e+00 7.587270e-01 -6.507145e-04 6.167920e+00 1.555823e+01 1.928492e+00 -1.653952e-03 1.567729e+01 -> Electronic dipole moment: 43 7.170139e+00 -1.515009e-01 4.744550e-03 7.171741e+00 1.822468e+01 -3.850769e-01 1.205944e-02 1.822875e+01 -> Electronic dipole moment: 44 7.331283e+00 -1.710262e-01 -1.023888e-02 7.333284e+00 1.863427e+01 -4.347054e-01 -2.602464e-02 1.863935e+01 -> Electronic dipole moment: 45 7.333653e+00 -1.767684e-01 -1.701958e-03 7.335783e+00 1.864029e+01 -4.493006e-01 -4.325946e-03 1.864570e+01 -> Electronic dipole moment: 46 5.198807e+00 -3.207281e-01 -4.676602e-02 5.208901e+00 1.321405e+01 -8.152098e-01 -1.188674e-01 1.323971e+01 -> Electronic dipole moment: 47 5.598418e+00 -6.250592e-01 -3.312235e-02 5.633301e+00 1.422976e+01 -1.588742e+00 -8.418862e-02 1.431843e+01 -> Electronic dipole moment: 48 5.989073e+00 -6.642993e-01 7.039329e-03 6.025806e+00 1.522271e+01 -1.688481e+00 1.789219e-02 1.531608e+01 -> Electronic dipole moment: 49 5.847557e+00 8.607246e-01 6.545478e-04 5.910565e+00 1.486301e+01 2.187744e+00 1.663695e-03 1.502316e+01 +> Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 +> Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 +> Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 +> Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 +> Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 +> Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 +> Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 +> Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 +> Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 +> Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 +> Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 +> Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 +> Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 +> Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 +> Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 +> Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 +> Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 +> Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 +> Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 +> Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 +> Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 +> Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 +> Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 +> Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 +> Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 +> Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 +> Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 +> Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 +> Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 +> Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 +> Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 +> Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 +> Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 +> Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 +> Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 +> Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 +> Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 +> Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 +> Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 +> Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 +> Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 +> Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 +> Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 +> Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 +> Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 +> Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 +> Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 +> Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 +> Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 +> Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 @@ -54389,55 +54456,55 @@ < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 -> Transition dipole moment: 0 -> 1 -1.442164e-03 2.003801e-05 -3.118737e-06 1.442306e-03 -3.665615e-03 5.093155e-05 -7.927041e-06 3.665978e-03 -> Transition dipole moment: 0 -> 2 -3.334751e-02 4.195596e-04 -3.377442e-04 3.335186e-02 -8.476092e-02 1.066414e-03 -8.584604e-04 8.477198e-02 -> Transition dipole moment: 0 -> 3 -1.077717e-02 -7.829317e-05 -3.193580e-03 1.124066e-02 -2.739283e-02 -1.990014e-04 -8.117273e-03 2.857091e-02 -> Transition dipole moment: 0 -> 4 -1.152946e+00 1.628935e-02 -6.986001e-03 1.153083e+00 -2.930498e+00 4.140339e-02 -1.775665e-02 2.930844e+00 -> Transition dipole moment: 0 -> 5 6.365501e-02 -8.152579e-02 -1.500909e-01 1.822791e-01 1.617949e-01 -2.072179e-01 -3.814930e-01 4.633074e-01 -> Transition dipole moment: 0 -> 6 6.579982e-02 -1.568662e-01 7.161118e-02 1.845665e-01 1.672465e-01 -3.987142e-01 1.820175e-01 4.691212e-01 -> Transition dipole moment: 0 -> 7 -2.958510e-02 6.310744e-04 -1.700675e-03 2.964066e-02 -7.519783e-02 1.604032e-03 -4.322686e-03 7.533905e-02 -> Transition dipole moment: 0 -> 8 -1.296211e-01 2.519596e-04 6.492893e-04 1.296230e-01 -3.294641e-01 6.404177e-04 1.650329e-03 3.294688e-01 -> Transition dipole moment: 0 -> 9 6.505559e-02 -1.234466e-04 -9.140895e-04 6.506212e-02 1.653548e-01 -3.137701e-04 -2.323384e-03 1.653715e-01 -> Transition dipole moment: 0 -> 10 1.339920e-03 -1.440261e-03 -8.392608e-03 8.620070e-03 3.405738e-03 -3.660780e-03 -2.133189e-02 2.191004e-02 -> Transition dipole moment: 0 -> 11 6.072427e-03 -6.115782e-03 2.192034e-03 8.892816e-03 1.543457e-02 -1.554477e-02 5.571596e-03 2.260329e-02 -> Transition dipole moment: 0 -> 12 -1.125684e-03 -2.477464e-03 -3.733709e-02 3.743612e-02 -2.861204e-03 -6.297087e-03 -9.490143e-02 9.515315e-02 -> Transition dipole moment: 0 -> 13 1.557947e-01 6.442979e-01 -2.883010e-02 6.634929e-01 3.959907e-01 1.637642e+00 -7.327882e-02 1.686431e+00 -> Transition dipole moment: 0 -> 14 2.827682e-03 4.177414e-02 -7.690165e-03 4.257010e-02 7.187252e-03 1.061793e-01 -1.954645e-02 1.082024e-01 -> Transition dipole moment: 0 -> 15 -1.006725e-02 9.919586e-02 -1.333925e-03 9.971433e-02 -2.558839e-02 2.521308e-01 -3.390499e-03 2.534486e-01 -> Transition dipole moment: 0 -> 16 2.927948e-02 -2.451251e-02 1.184831e-01 1.244845e-01 7.442103e-02 -6.230460e-02 3.011541e-01 3.164082e-01 -> Transition dipole moment: 0 -> 17 -4.107493e-02 1.434494e-02 2.210198e-01 2.252613e-01 -1.044021e-01 3.646121e-02 5.617763e-01 5.725573e-01 -> Transition dipole moment: 0 -> 18 6.550729e-02 -5.907131e-02 4.221089e-02 9.778745e-02 1.665030e-01 -1.501443e-01 1.072894e-01 2.485509e-01 -> Transition dipole moment: 0 -> 19 3.430906e-02 -4.034588e-02 1.092439e-01 1.214048e-01 8.720496e-02 -1.025490e-01 2.776703e-01 3.085803e-01 -> Transition dipole moment: 0 -> 20 -1.154241e-01 1.412177e-01 3.967727e-02 1.866533e-01 -2.933788e-01 3.589397e-01 1.008496e-01 4.744254e-01 -> Transition dipole moment: 0 -> 21 -1.727700e-01 2.349313e-01 5.097041e-03 2.916644e-01 -4.391375e-01 5.971358e-01 1.295539e-02 7.413372e-01 -> Transition dipole moment: 0 -> 22 3.938390e-01 -6.418995e-02 -6.828182e-03 3.990941e-01 1.001039e+00 -1.631546e-01 -1.735551e-02 1.014396e+00 -> Transition dipole moment: 0 -> 23 -9.046681e-03 2.905210e-05 1.468039e-01 1.470824e-01 -2.299437e-02 7.384308e-05 3.731385e-01 3.738463e-01 -> Transition dipole moment: 0 -> 24 1.534929e-02 -1.195332e-03 -2.080908e-02 2.588528e-02 3.901402e-02 -3.038233e-03 -5.289143e-02 6.579383e-02 -> Transition dipole moment: 0 -> 25 4.836061e-02 -7.802142e-02 -6.974387e-03 9.205831e-02 1.229204e-01 -1.983107e-01 -1.772713e-02 2.339889e-01 -> Transition dipole moment: 0 -> 26 2.330200e-01 -1.046884e-01 -7.968820e-03 2.555807e-01 5.922779e-01 -2.660915e-01 -2.025472e-02 6.496214e-01 -> Transition dipole moment: 0 -> 27 7.492797e-02 1.657649e-02 1.296151e-03 7.675064e-02 1.904479e-01 4.213325e-02 3.294487e-03 1.950807e-01 -> Transition dipole moment: 0 -> 28 3.414901e-03 -3.139435e-03 -8.595573e-02 8.608081e-02 8.679814e-03 -7.979648e-03 -2.184777e-01 2.187956e-01 -> Transition dipole moment: 0 -> 29 2.115506e-02 3.306694e-03 7.284730e-03 2.261721e-02 5.377082e-02 8.404778e-03 1.851594e-02 5.748723e-02 -> Transition dipole moment: 0 -> 30 1.292193e-02 -4.621546e-04 -1.662033e-02 2.105767e-02 3.284429e-02 -1.174680e-03 -4.224468e-02 5.352327e-02 -> Transition dipole moment: 0 -> 31 2.988738e-01 -7.168934e-03 4.764526e-03 2.989977e-01 7.596615e-01 -1.822162e-02 1.211022e-02 7.599765e-01 -> Transition dipole moment: 0 -> 32 -5.647219e-03 -2.663551e-04 8.265151e-02 8.284464e-02 -1.435380e-02 -6.770072e-04 2.100792e-01 2.105701e-01 -> Transition dipole moment: 0 -> 33 8.894002e-02 -6.706981e-02 -1.691325e-03 1.114071e-01 2.260630e-01 -1.704745e-01 -4.298920e-03 2.831687e-01 -> Transition dipole moment: 0 -> 34 -8.182355e-05 4.761208e-03 -1.220178e-01 1.221106e-01 -2.079747e-04 1.210178e-02 -3.101383e-01 3.103744e-01 -> Transition dipole moment: 0 -> 35 1.885618e-02 3.624419e-02 2.202540e-02 4.641460e-02 4.792763e-02 9.212357e-02 5.598299e-02 1.179742e-01 -> Transition dipole moment: 0 -> 36 -6.666790e-02 -2.833185e-02 4.694815e-03 7.259024e-02 -1.694529e-01 -7.201240e-02 1.193303e-02 1.845060e-01 -> Transition dipole moment: 0 -> 37 1.813216e-02 7.067377e-03 1.405768e-02 2.400711e-02 4.608735e-02 1.796348e-02 3.573106e-02 6.101999e-02 -> Transition dipole moment: 0 -> 38 6.293008e-03 -3.341801e-03 4.849066e-04 7.141759e-03 1.599523e-02 -8.494012e-03 1.232510e-03 1.815254e-02 -> Transition dipole moment: 0 -> 39 -2.980941e-02 1.956111e-02 4.579903e-04 3.565736e-02 -7.576797e-02 4.971939e-02 1.164095e-03 9.063199e-02 -> Transition dipole moment: 0 -> 40 -6.359479e-01 -5.155715e-02 6.505671e-03 6.380675e-01 -1.616419e+00 -1.310452e-01 1.653577e-02 1.621806e+00 -> Transition dipole moment: 0 -> 41 1.736917e-02 9.006367e-04 -1.939163e-01 1.946947e-01 4.414804e-02 2.289191e-03 -4.928861e-01 4.948646e-01 -> Transition dipole moment: 0 -> 42 -2.928316e-01 2.812696e-01 1.203466e-03 4.060350e-01 -7.443038e-01 7.149163e-01 3.058905e-03 1.032038e+00 -> Transition dipole moment: 0 -> 43 4.110649e-01 -1.200660e-02 -3.934139e-03 4.112591e-01 1.044823e+00 -3.051773e-02 -9.999586e-03 1.045316e+00 -> Transition dipole moment: 0 -> 44 -3.612787e-03 2.358558e-02 1.540567e-01 1.558935e-01 -9.182791e-03 5.994858e-02 3.915732e-01 3.962420e-01 -> Transition dipole moment: 0 -> 45 -1.218261e-02 1.532041e-01 -3.512522e-02 1.576506e-01 -3.096512e-02 3.894061e-01 -8.927943e-02 4.007078e-01 -> Transition dipole moment: 0 -> 46 1.340708e-02 1.550655e-02 5.063449e-01 5.067596e-01 3.407740e-02 3.941373e-02 1.287000e+00 1.288055e+00 -> Transition dipole moment: 0 -> 47 -4.212827e-01 -4.524922e-02 2.417150e-03 4.237127e-01 -1.070794e+00 -1.150121e-01 6.143785e-03 1.076970e+00 -> Transition dipole moment: 0 -> 48 1.131063e-02 8.240739e-04 -1.454688e-01 1.459102e-01 2.874877e-02 2.094587e-03 -3.697450e-01 3.708669e-01 -> Transition dipole moment: 0 -> 49 -1.437789e-01 2.066168e-01 -1.257746e-03 2.517230e-01 -3.654497e-01 5.251675e-01 -3.196871e-03 6.398161e-01 +> Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 +> Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 +> Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 +> Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 +> Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 +> Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 +> Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 +> Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 +> Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 +> Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 +> Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 +> Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 +> Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 +> Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 +> Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 +> Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 +> Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 +> Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 +> Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 +> Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 +> Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 +> Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 +> Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 +> Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 +> Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 +> Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 +> Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 +> Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 +> Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 +> Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 +> Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 +> Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 +> Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 +> Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 +> Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 +> Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 +> Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 +> Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 +> Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 +> Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 +> Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 +> Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 +> Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 +> Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 +> Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 +> Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 +> Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 +> Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 +> Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01 < Mulliken charge: 3 1 C 4.000000e+00 -2.723753e-02 < Mulliken charge: 3 2 H 1.000000e+00 -5.589606e-02 @@ -54455,7 +54522,7 @@ < Mulliken charge: 20 5 H 1.000000e+00 6.495705e-02 < Mulliken charge: 20 6 H 1.000000e+00 6.650413e-02 < Mulliken charge: 20 7 H 1.000000e+00 -7.729582e-02 -> Mulliken charge: 3 0 C 4.000000e+00 -5.627547e-01 +> Mulliken charge: 3 0 C 4.000000e+00 -5.627553e-01 > Mulliken charge: 3 1 C 4.000000e+00 3.341076e+00 > Mulliken charge: 3 2 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 3 H 1.000000e+00 9.999943e-01 @@ -54464,13 +54531,13 @@ > Mulliken charge: 3 6 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 7 H 1.000000e+00 1.000000e+00 > -> Mulliken charge: 20 0 C 4.000000e+00 -5.577370e-01 -> Mulliken charge: 20 1 C 4.000000e+00 3.549280e+00 -> Mulliken charge: 20 2 H 1.000000e+00 8.938177e-01 -> Mulliken charge: 20 3 H 1.000000e+00 8.899332e-01 -> Mulliken charge: 20 4 H 1.000000e+00 8.286059e-01 +> Mulliken charge: 20 0 C 4.000000e+00 -5.577423e-01 +> Mulliken charge: 20 1 C 4.000000e+00 3.549293e+00 +> Mulliken charge: 20 2 H 1.000000e+00 8.939273e-01 +> Mulliken charge: 20 3 H 1.000000e+00 8.899236e-01 +> Mulliken charge: 20 4 H 1.000000e+00 8.285948e-01 > Mulliken charge: 20 5 H 1.000000e+00 9.998983e-01 -> Mulliken charge: 20 6 H 1.000000e+00 9.999793e-01 +> Mulliken charge: 20 6 H 1.000000e+00 9.999794e-01 > Mulliken charge: 20 7 H 1.000000e+00 9.999999e-01 < Unpaired electron population: 3 0 C 1.004204e+00 < Unpaired electron population: 3 1 C 1.265832e+00 @@ -54489,23 +54556,23 @@ < Unpaired electron population: 20 5 H 1.006008e-01 < Unpaired electron population: 20 6 H 1.013331e-01 < Unpaired electron population: 20 7 H 2.323780e-01 -> Unpaired electron population: 3 0 C 1.465067e+00 -> Unpaired electron population: 3 1 C 8.882775e-01 -> Unpaired electron population: 3 2 H 2.566011e-10 -> Unpaired electron population: 3 3 H 7.844535e-06 -> Unpaired electron population: 3 4 H 6.753964e-06 +> Unpaired electron population: 3 0 C 1.465066e+00 +> Unpaired electron population: 3 1 C 8.882779e-01 +> Unpaired electron population: 3 2 H 2.737197e-10 +> Unpaired electron population: 3 3 H 7.849384e-06 +> Unpaired electron population: 3 4 H 6.759342e-06 > Unpaired electron population: 3 5 H 0.000000e+00 > Unpaired electron population: 3 6 H 0.000000e+00 > Unpaired electron population: 3 7 H 0.000000e+00 > -> Unpaired electron population: 20 0 C 1.271089e+00 -> Unpaired electron population: 20 1 C 5.571254e-01 -> Unpaired electron population: 20 2 H 1.846160e-01 -> Unpaired electron population: 20 3 H 1.863675e-01 -> Unpaired electron population: 20 4 H 2.808130e-01 -> Unpaired electron population: 20 5 H 1.845920e-04 -> Unpaired electron population: 20 6 H 3.416160e-05 -> Unpaired electron population: 20 7 H 1.857722e-07 +> Unpaired electron population: 20 0 C 1.271043e+00 +> Unpaired electron population: 20 1 C 5.571204e-01 +> Unpaired electron population: 20 2 H 1.844414e-01 +> Unpaired electron population: 20 3 H 1.863855e-01 +> Unpaired electron population: 20 4 H 2.808423e-01 +> Unpaired electron population: 20 5 H 1.846561e-04 +> Unpaired electron population: 20 6 H 3.413860e-05 +> Unpaired electron population: 20 7 H 1.856198e-07 @@ -55140,13 +55207,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x67d8da] -> ../src/molds(+0xd9fe) [0x67d9fe] -> ../src/molds(+0x57c6c) [0x6c7c6c] -> ../src/molds(+0x93262) [0x703262] -> ../src/molds(+0x93e14) [0x703e14] -> ../src/molds(+0xcdd0) [0x67cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e77a20] +> ../src/molds(+0xd8da) [0x4fd8da] +> ../src/molds(+0xd9fe) [0x4fd9fe] +> ../src/molds(+0x57c6c) [0x547c6c] +> ../src/molds(+0x93262) [0x583262] +> ../src/molds(+0x93e14) [0x583e14] +> ../src/molds(+0xcdd0) [0x4fcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6355a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -55254,13 +55321,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb1d8da] -> ../src/molds(+0xd9fe) [0xb1d9fe] -> ../src/molds(+0x57c6c) [0xb67c6c] -> ../src/molds(+0x93262) [0xba3262] -> ../src/molds(+0x93e14) [0xba3e14] -> ../src/molds(+0xcdd0) [0xb1cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf73e6a20] +> ../src/molds(+0xd8da) [0x4dd8da] +> ../src/molds(+0xd9fe) [0x4dd9fe] +> ../src/molds(+0x57c6c) [0x527c6c] +> ../src/molds(+0x93262) [0x563262] +> ../src/molds(+0x93e14) [0x563e14] +> ../src/molds(+0xcdd0) [0x4dcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb634da20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -55368,13 +55435,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa9d8da] -> ../src/molds(+0xd9fe) [0xa9d9fe] -> ../src/molds(+0x57c6c) [0xae7c6c] -> ../src/molds(+0x93262) [0xb23262] -> ../src/molds(+0x93e14) [0xb23e14] -> ../src/molds(+0xcdd0) [0xa9cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7370a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6390a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -55503,26 +55570,26 @@ < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 -> Energy of MO: 0 occ -3.510045e+00 -9.551396e+01 -> Energy of MO: 1 occ -3.065411e+00 -8.341475e+01 -> Energy of MO: 2 occ -2.785450e+00 -7.579657e+01 -> Energy of MO: 3 occ -2.783611e+00 -7.574651e+01 -> Energy of MO: 4 occ -2.689212e+00 -7.317777e+01 -> Energy of MO: 5 occ -2.630753e+00 -7.158702e+01 -> Energy of MO: 6 occ -2.562925e+00 -6.974129e+01 -> Energy of MO: 7 unocc -2.502274e+00 -6.809089e+01 -> Energy of MO: 8 unocc -2.483356e+00 -6.757609e+01 -> Energy of MO: 9 unocc -2.481354e+00 -6.752161e+01 -> Energy of MO: 10 unocc -2.419835e+00 -6.584758e+01 -> Energy of MO: 11 unocc -2.080647e+00 -5.661774e+01 -> Energy of MO: 12 unocc -2.024324e+00 -5.508509e+01 -> Energy of MO: 13 unocc -2.005300e+00 -5.456742e+01 +> Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 +> Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 +> Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 +> Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 +> Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 +> Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 +> Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 +> Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 +> Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 +> Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 +> Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 +> Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 +> Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 +> Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 -> Electronic energy(SCF): 4.144027e+00 1.127656e+02 +> Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 -> Total Dipole moment(SCF): 6.569507e+00 -1.642164e-01 -1.820983e-02 6.571584e+00 1.669802e+01 -4.173966e-01 -4.628477e-02 1.670330e+01 +> Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 -> Electronic Dipole moment(SCF): 6.597194e+00 -1.528809e-01 -4.065426e-03 6.598966e+00 1.676840e+01 -3.885844e-01 -1.033328e-02 1.677290e+01 +> Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 @@ -55531,7 +55598,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642272e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -55550,38 +55617,38 @@ < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) -> Excitation energies: 1 -5.303977e-02 -1.443297e+00 1.214961e-03 (6 -> 7) -> Excitation energies: 2 -3.826139e-02 -1.041154e+00 2.816091e-02 (6 -> 7) -> Excitation energies: 3 -1.758899e-02 -4.786245e-01 1.979763e-02 (6 -> 8) -> Excitation energies: 4 2.750951e-02 7.485779e-01 9.723151e-01 (6 -> 7) +> Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) +> Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) +> Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) +> Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 -> Total dipole moment: 0 6.569507e+00 -1.642164e-01 -1.820983e-02 6.571584e+00 1.669802e+01 -4.173966e-01 -4.628477e-02 1.670330e+01 -> Total dipole moment: 1 6.569508e+00 -1.642164e-01 -1.820982e-02 6.571586e+00 1.669803e+01 -4.173966e-01 -4.628475e-02 1.670331e+01 -> Total dipole moment: 2 6.570292e+00 -1.642195e-01 -1.820492e-02 6.572369e+00 1.670002e+01 -4.174045e-01 -4.627231e-02 1.670530e+01 -> Total dipole moment: 3 6.570033e+00 -1.642293e-01 -1.821323e-02 6.572110e+00 1.669936e+01 -4.174292e-01 -4.629343e-02 1.670464e+01 -> Total dipole moment: 4 7.501745e+00 -1.678257e-01 -1.233714e-02 7.503632e+00 1.906754e+01 -4.265706e-01 -3.135788e-02 1.907233e+01 +> Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 +> Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 +> Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 +> Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 +> Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 -> Electronic dipole moment: 0 6.597194e+00 -1.528809e-01 -4.065426e-03 6.598966e+00 1.676840e+01 -3.885844e-01 -1.033328e-02 1.677290e+01 -> Electronic dipole moment: 1 6.597195e+00 -1.528809e-01 -4.065417e-03 6.598968e+00 1.676840e+01 -3.885845e-01 -1.033326e-02 1.677291e+01 -> Electronic dipole moment: 2 6.597979e+00 -1.528840e-01 -4.060524e-03 6.599751e+00 1.677039e+01 -3.885923e-01 -1.032082e-02 1.677490e+01 -> Electronic dipole moment: 3 6.597720e+00 -1.528937e-01 -4.068831e-03 6.599492e+00 1.676973e+01 -3.886170e-01 -1.034194e-02 1.677424e+01 -> Electronic dipole moment: 4 7.529432e+00 -1.564902e-01 1.807263e-03 7.531058e+00 1.913791e+01 -3.977584e-01 4.593604e-03 1.914204e+01 +> Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 +> Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 +> Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 +> Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 +> Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 -> Transition dipole moment: 0 -> 1 -1.440445e-03 2.000903e-05 -3.108276e-06 1.440587e-03 -3.661247e-03 5.085790e-05 -7.900452e-06 3.661608e-03 -> Transition dipole moment: 0 -> 2 -3.333415e-02 4.193384e-04 -3.372334e-04 3.333849e-02 -8.472696e-02 1.065852e-03 -8.571621e-04 8.473800e-02 -> Transition dipole moment: 0 -> 3 -1.078053e-02 -7.810597e-05 -3.193566e-03 1.124388e-02 -2.740138e-02 -1.985256e-04 -8.117237e-03 2.857909e-02 -> Transition dipole moment: 0 -> 4 -1.152948e+00 1.628686e-02 -6.982191e-03 1.153084e+00 -2.930502e+00 4.139707e-02 -1.774696e-02 2.930848e+00 +> Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 +> Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 +> Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 +> Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 @@ -60750,28 +60817,28 @@ < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 -> Energy of MO: 0 occ -3.509451e+00 -9.549777e+01 -> Energy of MO: 1 occ -3.064965e+00 -8.340260e+01 -> Energy of MO: 2 occ -2.785043e+00 -7.578549e+01 -> Energy of MO: 3 occ -2.783204e+00 -7.573544e+01 -> Energy of MO: 4 occ -2.688796e+00 -7.316644e+01 -> Energy of MO: 5 occ -2.630332e+00 -7.157555e+01 -> Energy of MO: 6 occ -2.562529e+00 -6.973053e+01 -> Energy of MO: 7 unocc -2.501911e+00 -6.808101e+01 -> Energy of MO: 8 unocc -2.482946e+00 -6.756493e+01 -> Energy of MO: 9 unocc -2.480945e+00 -6.751048e+01 -> Energy of MO: 10 unocc -2.419396e+00 -6.583563e+01 -> Energy of MO: 11 unocc -2.080177e+00 -5.660495e+01 -> Energy of MO: 12 unocc -2.023854e+00 -5.507232e+01 -> Energy of MO: 13 unocc -2.004819e+00 -5.455433e+01 +> Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 +> Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 +> Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 +> Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 +> Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 +> Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 +> Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 +> Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 +> Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 +> Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 +> Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 +> Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 +> Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 +> Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 -> Electronic energy(SCF): 4.140432e+00 1.126678e+02 +> Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 -> Total Dipole moment(SCF): 6.571680e+00 -1.642992e-01 -1.820231e-02 6.573758e+00 1.670355e+01 -4.176069e-01 -4.626566e-02 1.670883e+01 +> Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 -> Electronic Dipole moment(SCF): 6.599549e+00 -1.529471e-01 -4.059391e-03 6.601322e+00 1.677438e+01 -3.887528e-01 -1.031794e-02 1.677889e+01 +> Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 @@ -60782,8 +60849,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652896e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524905e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -60839,55 +60906,55 @@ < Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11) < Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12) < Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13) -> Excitation energies: 1 -5.302033e-02 -1.442768e+00 1.215643e-03 (6 -> 7) -> Excitation energies: 2 -3.820362e-02 -1.039582e+00 2.823284e-02 (6 -> 7) -> Excitation energies: 3 -1.763593e-02 -4.799019e-01 2.004016e-02 (6 -> 8) -> Excitation energies: 4 2.747663e-02 7.476832e-01 9.723400e-01 (6 -> 7) -> Excitation energies: 5 4.171276e-02 1.135071e+00 9.450870e-01 (6 -> 8) -> Excitation energies: 6 4.279254e-02 1.164454e+00 9.452368e-01 (6 -> 9) -> Excitation energies: 7 8.161099e-02 2.220766e+00 2.222286e-02 (6 -> 7) -> Excitation energies: 8 8.449452e-02 2.299231e+00 9.610402e-02 (6 -> 7) -> Excitation energies: 9 1.544707e-01 4.203394e+00 8.906985e-02 (6 -> 11) -> Excitation energies: 10 1.907257e-01 5.189951e+00 3.795846e-02 (6 -> 8) -> Excitation energies: 11 1.923015e-01 5.232832e+00 3.963448e-02 (6 -> 9) -> Excitation energies: 12 2.036786e-01 5.542422e+00 1.601269e-01 (6 -> 10) -> Excitation energies: 13 2.584597e-01 7.033103e+00 9.194348e-01 (5 -> 11) -> Excitation energies: 14 2.780042e-01 7.564940e+00 5.341307e-02 (5 -> 11) -> Excitation energies: 15 2.809805e-01 7.645930e+00 1.092140e-01 (5 -> 11) -> Excitation energies: 16 2.986393e-01 8.126454e+00 3.837408e-01 (5 -> 12) -> Excitation energies: 17 2.998893e-01 8.160468e+00 7.260796e-01 (5 -> 12) -> Excitation energies: 18 3.007785e-01 8.184664e+00 -1.731010e-01 (5 -> 13) -> Excitation energies: 19 3.010035e-01 8.190788e+00 4.288793e-01 (5 -> 12) -> Excitation energies: 20 3.026111e-01 8.234534e+00 3.835079e-01 (5 -> 13) -> Excitation energies: 21 3.031109e-01 8.248134e+00 5.838079e-01 (5 -> 13) -> Excitation energies: 22 3.392073e-01 9.230373e+00 5.649110e-01 (6 -> 11) -> Excitation energies: 23 3.492712e-01 9.504228e+00 9.275765e-01 (6 -> 12) -> Excitation energies: 24 3.623477e-01 9.860062e+00 8.839479e-02 (5 -> 10) -> Excitation energies: 25 3.682833e-01 1.002158e+01 8.815534e-01 (6 -> 13) -> Excitation energies: 26 4.117793e-01 1.120517e+01 6.114441e-01 (6 -> 11) -> Excitation energies: 27 4.886326e-01 1.329648e+01 2.649606e-01 (4 -> 11) -> Excitation energies: 28 5.310397e-01 1.445044e+01 1.722615e-01 (4 -> 12) -> Excitation energies: 29 5.483042e-01 1.492024e+01 8.479765e-02 (4 -> 11) -> Excitation energies: 30 5.494040e-01 1.495016e+01 4.525437e-02 (4 -> 11) -> Excitation energies: 31 5.599210e-01 1.523635e+01 9.225468e-01 (4 -> 11) -> Excitation energies: 32 5.870564e-01 1.597475e+01 9.215035e-01 (4 -> 12) -> Excitation energies: 33 6.041489e-01 1.643986e+01 9.250672e-01 (4 -> 13) -> Excitation energies: 34 6.962977e-01 1.894738e+01 7.341702e-01 (3 -> 11) -> Excitation energies: 35 7.016591e-01 1.909327e+01 7.330362e-01 (2 -> 11) -> Excitation energies: 36 7.544553e-01 2.052994e+01 7.946715e-01 (3 -> 12) -> Excitation energies: 37 7.579099e-01 2.062394e+01 7.937881e-01 (2 -> 12) -> Excitation energies: 38 7.714372e-01 2.099204e+01 -7.288691e-01 (3 -> 13) -> Excitation energies: 39 7.770453e-01 2.114465e+01 7.275639e-01 (2 -> 13) -> Excitation energies: 40 8.677605e-01 2.361315e+01 9.338486e-01 (1 -> 11) -> Excitation energies: 41 8.914806e-01 2.425861e+01 9.437412e-01 (1 -> 12) -> Excitation energies: 42 9.104860e-01 2.477578e+01 9.219619e-01 (1 -> 13) -> Excitation energies: 43 9.792502e-01 2.664697e+01 9.748637e-01 (0 -> 7) -> Excitation energies: 44 1.009218e+00 2.746244e+01 9.933870e-01 (0 -> 8) -> Excitation energies: 45 1.010838e+00 2.750652e+01 9.940392e-01 (0 -> 9) -> Excitation energies: 46 1.044842e+00 2.843181e+01 9.850119e-01 (0 -> 10) -> Excitation energies: 47 1.382076e+00 3.760850e+01 9.850062e-01 (0 -> 11) -> Excitation energies: 48 1.427330e+00 3.883994e+01 9.787105e-01 (0 -> 12) -> Excitation energies: 49 1.445765e+00 3.934157e+01 9.771582e-01 (0 -> 13) +> Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) +> Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) +> Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) +> Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) +> Excitation energies: 5 4.171269e-02 1.135069e+00 9.451017e-01 (6 -> 8) +> Excitation energies: 6 4.279258e-02 1.164455e+00 9.452515e-01 (6 -> 9) +> Excitation energies: 7 8.160996e-02 2.220738e+00 2.222228e-02 (6 -> 7) +> Excitation energies: 8 8.449368e-02 2.299208e+00 9.610406e-02 (6 -> 7) +> Excitation energies: 9 1.544701e-01 4.203379e+00 8.906964e-02 (6 -> 11) +> Excitation energies: 10 1.907251e-01 5.189935e+00 3.795873e-02 (6 -> 8) +> Excitation energies: 11 1.923010e-01 5.232820e+00 3.963467e-02 (6 -> 9) +> Excitation energies: 12 2.036786e-01 5.542422e+00 1.601276e-01 (6 -> 10) +> Excitation energies: 13 2.584595e-01 7.033098e+00 9.194345e-01 (5 -> 11) +> Excitation energies: 14 2.780041e-01 7.564937e+00 5.341317e-02 (5 -> 11) +> Excitation energies: 15 2.809804e-01 7.645926e+00 1.092147e-01 (5 -> 11) +> Excitation energies: 16 2.986391e-01 8.126449e+00 3.837472e-01 (5 -> 12) +> Excitation energies: 17 2.998891e-01 8.160463e+00 7.260754e-01 (5 -> 12) +> Excitation energies: 18 3.007784e-01 8.184662e+00 -1.731106e-01 (5 -> 13) +> Excitation energies: 19 3.010033e-01 8.190783e+00 4.288525e-01 (5 -> 12) +> Excitation energies: 20 3.026111e-01 8.234534e+00 3.833736e-01 (5 -> 13) +> Excitation energies: 21 3.031110e-01 8.248137e+00 5.839085e-01 (5 -> 13) +> Excitation energies: 22 3.392078e-01 9.230388e+00 5.649146e-01 (6 -> 11) +> Excitation energies: 23 3.492716e-01 9.504240e+00 9.275744e-01 (6 -> 12) +> Excitation energies: 24 3.623482e-01 9.860075e+00 8.839531e-02 (5 -> 10) +> Excitation energies: 25 3.682840e-01 1.002160e+01 8.815570e-01 (6 -> 13) +> Excitation energies: 26 4.117796e-01 1.120518e+01 6.114459e-01 (6 -> 11) +> Excitation energies: 27 4.886322e-01 1.329647e+01 2.649595e-01 (4 -> 11) +> Excitation energies: 28 5.310400e-01 1.445045e+01 1.722620e-01 (4 -> 12) +> Excitation energies: 29 5.483039e-01 1.492023e+01 8.478772e-02 (4 -> 11) +> Excitation energies: 30 5.494037e-01 1.495015e+01 4.525616e-02 (4 -> 11) +> Excitation energies: 31 5.599210e-01 1.523635e+01 9.225480e-01 (4 -> 11) +> Excitation energies: 32 5.870565e-01 1.597475e+01 9.215033e-01 (4 -> 12) +> Excitation energies: 33 6.041492e-01 1.643987e+01 9.250667e-01 (4 -> 13) +> Excitation energies: 34 6.962983e-01 1.894739e+01 7.341645e-01 (3 -> 11) +> Excitation energies: 35 7.016596e-01 1.909328e+01 7.330305e-01 (2 -> 11) +> Excitation energies: 36 7.544559e-01 2.052995e+01 7.946682e-01 (3 -> 12) +> Excitation energies: 37 7.579104e-01 2.062396e+01 7.937847e-01 (2 -> 12) +> Excitation energies: 38 7.714381e-01 2.099207e+01 -7.288629e-01 (3 -> 13) +> Excitation energies: 39 7.770461e-01 2.114467e+01 7.275577e-01 (2 -> 13) +> Excitation energies: 40 8.677609e-01 2.361316e+01 9.338489e-01 (1 -> 11) +> Excitation energies: 41 8.914809e-01 2.425862e+01 9.437412e-01 (1 -> 12) +> Excitation energies: 42 9.104867e-01 2.477580e+01 9.219623e-01 (1 -> 13) +> Excitation energies: 43 9.792497e-01 2.664695e+01 9.748635e-01 (0 -> 7) +> Excitation energies: 44 1.009218e+00 2.746243e+01 9.933877e-01 (0 -> 8) +> Excitation energies: 45 1.010837e+00 2.750651e+01 9.940400e-01 (0 -> 9) +> Excitation energies: 46 1.044842e+00 2.843182e+01 9.850120e-01 (0 -> 10) +> Excitation energies: 47 1.382076e+00 3.760851e+01 9.850062e-01 (0 -> 11) +> Excitation energies: 48 1.427330e+00 3.883995e+01 9.787106e-01 (0 -> 12) +> Excitation energies: 49 1.445765e+00 3.934159e+01 9.771582e-01 (0 -> 13) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01 @@ -60938,56 +61005,56 @@ < Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01 < Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01 < Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01 -> Total dipole moment: 0 6.571680e+00 -1.642992e-01 -1.820231e-02 6.573758e+00 1.670355e+01 -4.176069e-01 -4.626566e-02 1.670883e+01 -> Total dipole moment: 1 6.571681e+00 -1.642992e-01 -1.820230e-02 6.573760e+00 1.670355e+01 -4.176070e-01 -4.626563e-02 1.670883e+01 -> Total dipole moment: 2 6.572470e+00 -1.643024e-01 -1.819738e-02 6.574548e+00 1.670555e+01 -4.176150e-01 -4.625313e-02 1.671084e+01 -> Total dipole moment: 3 6.572216e+00 -1.643123e-01 -1.820581e-02 6.574295e+00 1.670491e+01 -4.176404e-01 -4.627455e-02 1.671019e+01 -> Total dipole moment: 4 7.505071e+00 -1.679832e-01 -1.232829e-02 7.506960e+00 1.907599e+01 -4.269709e-01 -3.133540e-02 1.908079e+01 -> Total dipole moment: 5 7.674482e+00 -1.965465e-01 -2.739834e-02 7.677047e+00 1.950659e+01 -4.995716e-01 -6.963964e-02 1.951311e+01 -> Total dipole moment: 6 7.670981e+00 -2.011143e-01 -2.055746e-02 7.673644e+00 1.949769e+01 -5.111817e-01 -5.225186e-02 1.950446e+01 -> Total dipole moment: 7 6.572199e+00 -1.643195e-01 -1.820156e-02 6.574278e+00 1.670487e+01 -4.176586e-01 -4.626376e-02 1.671015e+01 -> Total dipole moment: 8 6.581950e+00 -1.646554e-01 -1.816283e-02 6.584034e+00 1.672965e+01 -4.185124e-01 -4.616531e-02 1.673495e+01 -> Total dipole moment: 9 6.567620e+00 -1.675871e-01 -1.845532e-02 6.569784e+00 1.669323e+01 -4.259639e-01 -4.690876e-02 1.669873e+01 -> Total dipole moment: 10 6.573642e+00 -1.643594e-01 -1.821973e-02 6.575722e+00 1.670854e+01 -4.177600e-01 -4.630994e-02 1.671382e+01 -> Total dipole moment: 11 6.573916e+00 -1.643678e-01 -1.820478e-02 6.575995e+00 1.670923e+01 -4.177814e-01 -4.627194e-02 1.671452e+01 -> Total dipole moment: 12 6.543739e+00 -1.714693e-01 -1.937408e-02 6.546014e+00 1.663253e+01 -4.358316e-01 -4.924401e-02 1.663831e+01 -> Total dipole moment: 13 6.480381e+00 -5.513835e-01 -4.232260e-02 6.503933e+00 1.647149e+01 -1.401477e+00 -1.075734e-01 1.653135e+01 -> Total dipole moment: 14 6.571728e+00 -1.655538e-01 -1.828089e-02 6.573838e+00 1.670367e+01 -4.207958e-01 -4.646540e-02 1.670903e+01 -> Total dipole moment: 15 6.573387e+00 -1.666791e-01 -1.851283e-02 6.575526e+00 1.670789e+01 -4.236562e-01 -4.705493e-02 1.671332e+01 -> Total dipole moment: 16 6.609296e+00 -2.422360e-01 -1.650896e-02 6.613754e+00 1.679916e+01 -6.157025e-01 -4.196161e-02 1.681049e+01 -> Total dipole moment: 17 6.696947e+00 -4.548376e-01 -1.199393e-02 6.712386e+00 1.702195e+01 -1.156082e+00 -3.048553e-02 1.706119e+01 -> Total dipole moment: 18 6.576488e+00 -1.502863e-01 -1.809978e-02 6.578230e+00 1.671577e+01 -3.819899e-01 -4.600506e-02 1.672020e+01 -> Total dipole moment: 19 6.609962e+00 -2.571208e-01 -1.624880e-02 6.614981e+00 1.680085e+01 -6.535360e-01 -4.130033e-02 1.681361e+01 -> Total dipole moment: 20 6.539353e+00 -5.178760e-02 -1.999476e-02 6.539588e+00 1.662138e+01 -1.316310e-01 -5.082161e-02 1.662198e+01 -> Total dipole moment: 21 6.445435e+00 1.128000e-01 -2.436977e-02 6.446469e+00 1.638267e+01 2.867091e-01 -6.194179e-02 1.638529e+01 -> Total dipole moment: 22 6.369722e+00 -2.167970e-01 -2.848399e-02 6.373474e+00 1.619022e+01 -5.510430e-01 -7.239909e-02 1.619976e+01 -> Total dipole moment: 23 6.326124e+00 -6.781941e-01 -1.095799e-02 6.362382e+00 1.607941e+01 -1.723798e+00 -2.785244e-02 1.617157e+01 -> Total dipole moment: 24 6.566750e+00 -1.647945e-01 -1.853982e-02 6.568844e+00 1.669102e+01 -4.188660e-01 -4.712354e-02 1.669634e+01 -> Total dipole moment: 25 6.232657e+00 7.768050e-01 -1.723381e-02 6.280903e+00 1.584184e+01 1.974442e+00 -4.380399e-02 1.596447e+01 -> Total dipole moment: 26 6.107888e+00 -2.243436e-01 -3.613328e-02 6.112113e+00 1.552471e+01 -5.702246e-01 -9.184166e-02 1.553545e+01 -> Total dipole moment: 27 6.484522e+00 -2.010476e-01 -2.075174e-02 6.487671e+00 1.648201e+01 -5.110122e-01 -5.274567e-02 1.649002e+01 -> Total dipole moment: 28 6.506340e+00 -1.921768e-01 -1.890022e-02 6.509205e+00 1.653747e+01 -4.884647e-01 -4.803957e-02 1.654475e+01 -> Total dipole moment: 29 6.563072e+00 -1.681715e-01 -1.843586e-02 6.565253e+00 1.668167e+01 -4.274493e-01 -4.685930e-02 1.668721e+01 -> Total dipole moment: 30 6.566970e+00 -1.661432e-01 -1.833483e-02 6.569097e+00 1.669158e+01 -4.222941e-01 -4.660251e-02 1.669698e+01 -> Total dipole moment: 31 5.537879e+00 -5.458361e-01 -4.432192e-02 5.564890e+00 1.407589e+01 -1.387377e+00 -1.126551e-01 1.414454e+01 -> Total dipole moment: 32 5.872257e+00 -6.352236e-01 -9.535073e-03 5.906522e+00 1.492579e+01 -1.614578e+00 -2.423574e-02 1.501288e+01 -> Total dipole moment: 33 5.714075e+00 7.583113e-01 -1.578791e-02 5.764195e+00 1.452373e+01 1.927435e+00 -4.012888e-02 1.465112e+01 -> Total dipole moment: 34 5.217488e+00 -6.291388e-01 -4.713509e-02 5.255494e+00 1.326153e+01 -1.599112e+00 -1.198055e-01 1.335814e+01 -> Total dipole moment: 35 5.225038e+00 -6.294588e-01 -4.689815e-02 5.263025e+00 1.328072e+01 -1.599925e+00 -1.192032e-01 1.337728e+01 -> Total dipole moment: 36 5.609763e+00 -6.634255e-01 -7.337637e-03 5.648861e+00 1.425860e+01 -1.686260e+00 -1.865042e-02 1.435797e+01 -> Total dipole moment: 37 5.617192e+00 -6.658217e-01 -6.311849e-03 5.656519e+00 1.427748e+01 -1.692350e+00 -1.604312e-02 1.437744e+01 -> Total dipole moment: 38 5.465672e+00 8.626464e-01 -1.314286e-02 5.533344e+00 1.389235e+01 2.192629e+00 -3.340582e-02 1.406436e+01 -> Total dipole moment: 39 5.474487e+00 8.629181e-01 -1.291138e-02 5.542094e+00 1.391476e+01 2.193319e+00 -3.281746e-02 1.408660e+01 -> Total dipole moment: 40 5.923012e+00 -5.806143e-01 -4.412918e-02 5.951565e+00 1.505480e+01 -1.475775e+00 -1.121652e-01 1.512737e+01 -> Total dipole moment: 41 6.229129e+00 -6.575628e-01 -7.633367e-03 6.263744e+00 1.583287e+01 -1.671358e+00 -1.940209e-02 1.592085e+01 -> Total dipole moment: 42 6.094983e+00 7.480603e-01 -1.476668e-02 6.140735e+00 1.549190e+01 1.901380e+00 -3.753316e-02 1.560820e+01 -> Total dipole moment: 43 7.145064e+00 -1.629769e-01 -9.408492e-03 7.146929e+00 1.816095e+01 -4.142461e-01 -2.391401e-02 1.816569e+01 -> Total dipole moment: 44 7.305651e+00 -1.824428e-01 -2.438113e-02 7.307969e+00 1.856912e+01 -4.637234e-01 -6.197066e-02 1.857501e+01 -> Total dipole moment: 45 7.307916e+00 -1.881558e-01 -1.585291e-02 7.310355e+00 1.857487e+01 -4.782443e-01 -4.029410e-02 1.858107e+01 -> Total dipole moment: 46 5.173305e+00 -3.321095e-01 -6.090343e-02 5.184312e+00 1.314923e+01 -8.441384e-01 -1.548011e-01 1.317721e+01 -> Total dipole moment: 47 5.572109e+00 -6.367659e-01 -4.728094e-02 5.608574e+00 1.416289e+01 -1.618498e+00 -1.201762e-01 1.425558e+01 -> Total dipole moment: 48 5.962977e+00 -6.760411e-01 -7.144645e-03 6.001181e+00 1.515638e+01 -1.718325e+00 -1.815988e-02 1.525348e+01 -> Total dipole moment: 49 5.821459e+00 8.498798e-01 -1.346477e-02 5.883184e+00 1.479667e+01 2.160179e+00 -3.422403e-02 1.495357e+01 +> Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 +> Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 +> Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 +> Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 +> Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 +> Total dipole moment: 5 7.674483e+00 -1.965433e-01 -2.740134e-02 7.677049e+00 1.950660e+01 -4.995634e-01 -6.964727e-02 1.951312e+01 +> Total dipole moment: 6 7.670982e+00 -2.011118e-01 -2.055975e-02 7.673646e+00 1.949770e+01 -5.111754e-01 -5.225767e-02 1.950447e+01 +> Total dipole moment: 7 6.572199e+00 -1.643193e-01 -1.820316e-02 6.574278e+00 1.670487e+01 -4.176582e-01 -4.626783e-02 1.671015e+01 +> Total dipole moment: 8 6.581950e+00 -1.646552e-01 -1.816443e-02 6.584034e+00 1.672965e+01 -4.185120e-01 -4.616939e-02 1.673495e+01 +> Total dipole moment: 9 6.567621e+00 -1.675869e-01 -1.845692e-02 6.569785e+00 1.669323e+01 -4.259635e-01 -4.691281e-02 1.669873e+01 +> Total dipole moment: 10 6.573643e+00 -1.643592e-01 -1.822133e-02 6.575722e+00 1.670854e+01 -4.177596e-01 -4.631402e-02 1.671382e+01 +> Total dipole moment: 11 6.573916e+00 -1.643677e-01 -1.820638e-02 6.575996e+00 1.670923e+01 -4.177810e-01 -4.627601e-02 1.671452e+01 +> Total dipole moment: 12 6.543739e+00 -1.714692e-01 -1.937583e-02 6.546014e+00 1.663253e+01 -4.358312e-01 -4.924847e-02 1.663831e+01 +> Total dipole moment: 13 6.480380e+00 -5.513851e-01 -4.232325e-02 6.503932e+00 1.647149e+01 -1.401482e+00 -1.075750e-01 1.653135e+01 +> Total dipole moment: 14 6.571728e+00 -1.655536e-01 -1.828249e-02 6.573838e+00 1.670367e+01 -4.207954e-01 -4.646947e-02 1.670903e+01 +> Total dipole moment: 15 6.573387e+00 -1.666791e-01 -1.851442e-02 6.575526e+00 1.670789e+01 -4.236560e-01 -4.705897e-02 1.671332e+01 +> Total dipole moment: 16 6.609297e+00 -2.422390e-01 -1.651081e-02 6.613755e+00 1.679916e+01 -6.157103e-01 -4.196629e-02 1.681049e+01 +> Total dipole moment: 17 6.696944e+00 -4.548369e-01 -1.199669e-02 6.712383e+00 1.702194e+01 -1.156080e+00 -3.049256e-02 1.706118e+01 +> Total dipole moment: 18 6.576493e+00 -1.502955e-01 -1.810114e-02 6.578235e+00 1.671578e+01 -3.820132e-01 -4.600853e-02 1.672021e+01 +> Total dipole moment: 19 6.609958e+00 -2.571168e-01 -1.625094e-02 6.614977e+00 1.680084e+01 -6.535259e-01 -4.130577e-02 1.681360e+01 +> Total dipole moment: 20 6.539386e+00 -5.187009e-02 -1.999442e-02 6.539622e+00 1.662146e+01 -1.318406e-01 -5.082076e-02 1.662206e+01 +> Total dipole moment: 21 6.445403e+00 1.128998e-01 -2.437233e-02 6.446437e+00 1.638258e+01 2.869627e-01 -6.194829e-02 1.638521e+01 +> Total dipole moment: 22 6.369719e+00 -2.167993e-01 -2.848550e-02 6.373471e+00 1.619021e+01 -5.510491e-01 -7.240293e-02 1.619975e+01 +> Total dipole moment: 23 6.326125e+00 -6.781911e-01 -1.096229e-02 6.362383e+00 1.607941e+01 -1.723790e+00 -2.786336e-02 1.617157e+01 +> Total dipole moment: 24 6.566750e+00 -1.647946e-01 -1.854146e-02 6.568844e+00 1.669102e+01 -4.188661e-01 -4.712770e-02 1.669634e+01 +> Total dipole moment: 25 6.232654e+00 7.768089e-01 -1.723480e-02 6.280900e+00 1.584183e+01 1.974452e+00 -4.380650e-02 1.596446e+01 +> Total dipole moment: 26 6.107892e+00 -2.243426e-01 -3.613499e-02 6.112117e+00 1.552472e+01 -5.702220e-01 -9.184599e-02 1.553546e+01 +> Total dipole moment: 27 6.484522e+00 -2.010475e-01 -2.075325e-02 6.487671e+00 1.648201e+01 -5.110118e-01 -5.274950e-02 1.649002e+01 +> Total dipole moment: 28 6.506340e+00 -1.921767e-01 -1.890201e-02 6.509205e+00 1.653747e+01 -4.884647e-01 -4.804412e-02 1.654475e+01 +> Total dipole moment: 29 6.563074e+00 -1.681706e-01 -1.843741e-02 6.565254e+00 1.668167e+01 -4.274472e-01 -4.686323e-02 1.668722e+01 +> Total dipole moment: 30 6.566970e+00 -1.661433e-01 -1.833645e-02 6.569097e+00 1.669158e+01 -4.222942e-01 -4.660662e-02 1.669698e+01 +> Total dipole moment: 31 5.537878e+00 -5.458397e-01 -4.432268e-02 5.564890e+00 1.407588e+01 -1.387386e+00 -1.126570e-01 1.414454e+01 +> Total dipole moment: 32 5.872258e+00 -6.352252e-01 -9.538505e-03 5.906523e+00 1.492579e+01 -1.614582e+00 -2.424447e-02 1.501289e+01 +> Total dipole moment: 33 5.714077e+00 7.583121e-01 -1.578821e-02 5.764196e+00 1.452374e+01 1.927438e+00 -4.012964e-02 1.465113e+01 +> Total dipole moment: 34 5.217488e+00 -6.291387e-01 -4.713559e-02 5.255494e+00 1.326153e+01 -1.599111e+00 -1.198068e-01 1.335814e+01 +> Total dipole moment: 35 5.225038e+00 -6.294587e-01 -4.689871e-02 5.263026e+00 1.328072e+01 -1.599925e+00 -1.192046e-01 1.337728e+01 +> Total dipole moment: 36 5.609763e+00 -6.634252e-01 -7.341163e-03 5.648861e+00 1.425860e+01 -1.686259e+00 -1.865938e-02 1.435797e+01 +> Total dipole moment: 37 5.617193e+00 -6.658214e-01 -6.315412e-03 5.656519e+00 1.427748e+01 -1.692349e+00 -1.605218e-02 1.437744e+01 +> Total dipole moment: 38 5.465671e+00 8.626484e-01 -1.314299e-02 5.533344e+00 1.389235e+01 2.192634e+00 -3.340615e-02 1.406436e+01 +> Total dipole moment: 39 5.474486e+00 8.629201e-01 -1.291157e-02 5.542093e+00 1.391476e+01 2.193325e+00 -3.281795e-02 1.408660e+01 +> Total dipole moment: 40 5.923012e+00 -5.806144e-01 -4.412985e-02 5.951565e+00 1.505480e+01 -1.475775e+00 -1.121669e-01 1.512737e+01 +> Total dipole moment: 41 6.229129e+00 -6.575624e-01 -7.636869e-03 6.263744e+00 1.583287e+01 -1.671357e+00 -1.941099e-02 1.592085e+01 +> Total dipole moment: 42 6.094982e+00 7.480636e-01 -1.476691e-02 6.140735e+00 1.549190e+01 1.901388e+00 -3.753376e-02 1.560819e+01 +> Total dipole moment: 43 7.145063e+00 -1.629775e-01 -9.409633e-03 7.146928e+00 1.816094e+01 -4.142475e-01 -2.391691e-02 1.816568e+01 +> Total dipole moment: 44 7.305653e+00 -1.824427e-01 -2.438303e-02 7.307971e+00 1.856912e+01 -4.637232e-01 -6.197550e-02 1.857501e+01 +> Total dipole moment: 45 7.307916e+00 -1.881562e-01 -1.585451e-02 7.310355e+00 1.857487e+01 -4.782454e-01 -4.029816e-02 1.858107e+01 +> Total dipole moment: 46 5.173304e+00 -3.321095e-01 -6.090882e-02 5.184311e+00 1.314923e+01 -8.441384e-01 -1.548148e-01 1.317721e+01 +> Total dipole moment: 47 5.572108e+00 -6.367658e-01 -4.728148e-02 5.608574e+00 1.416289e+01 -1.618498e+00 -1.201776e-01 1.425557e+01 +> Total dipole moment: 48 5.962977e+00 -6.760407e-01 -7.148211e-03 6.001181e+00 1.515638e+01 -1.718325e+00 -1.816894e-02 1.525348e+01 +> Total dipole moment: 49 5.821457e+00 8.498819e-01 -1.346494e-02 5.883183e+00 1.479667e+01 2.160185e+00 -3.422448e-02 1.495356e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 @@ -61038,56 +61105,56 @@ < Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01 < Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 < Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 -> Electronic dipole moment: 0 6.599549e+00 -1.529471e-01 -4.059391e-03 6.601322e+00 1.677438e+01 -3.887528e-01 -1.031794e-02 1.677889e+01 -> Electronic dipole moment: 1 6.599550e+00 -1.529471e-01 -4.059381e-03 6.601324e+00 1.677439e+01 -3.887528e-01 -1.031792e-02 1.677889e+01 -> Electronic dipole moment: 2 6.600339e+00 -1.529503e-01 -4.054463e-03 6.602112e+00 1.677639e+01 -3.887609e-01 -1.030542e-02 1.678090e+01 -> Electronic dipole moment: 3 6.600086e+00 -1.529603e-01 -4.062891e-03 6.601859e+00 1.677575e+01 -3.887863e-01 -1.032684e-02 1.678026e+01 -> Electronic dipole moment: 4 7.532940e+00 -1.566311e-01 1.814623e-03 7.534568e+00 1.914683e+01 -3.981167e-01 4.612313e-03 1.915097e+01 -> Electronic dipole moment: 5 7.702351e+00 -1.851945e-01 -1.325542e-02 7.704589e+00 1.957743e+01 -4.707175e-01 -3.369193e-02 1.958312e+01 -> Electronic dipole moment: 6 7.698850e+00 -1.897623e-01 -6.414542e-03 7.701191e+00 1.956853e+01 -4.823276e-01 -1.630414e-02 1.957448e+01 -> Electronic dipole moment: 7 6.600069e+00 -1.529674e-01 -4.058645e-03 6.601842e+00 1.677570e+01 -3.888044e-01 -1.031605e-02 1.678021e+01 -> Electronic dipole moment: 8 6.609819e+00 -1.533033e-01 -4.019911e-03 6.611598e+00 1.680049e+01 -3.896583e-01 -1.021760e-02 1.680501e+01 -> Electronic dipole moment: 9 6.595490e+00 -1.562350e-01 -4.312405e-03 6.597341e+00 1.676407e+01 -3.971098e-01 -1.096104e-02 1.676877e+01 -> Electronic dipole moment: 10 6.601512e+00 -1.530073e-01 -4.076812e-03 6.603286e+00 1.677937e+01 -3.889059e-01 -1.036223e-02 1.678388e+01 -> Electronic dipole moment: 11 6.601785e+00 -1.530157e-01 -4.061861e-03 6.603559e+00 1.678007e+01 -3.889273e-01 -1.032422e-02 1.678458e+01 -> Electronic dipole moment: 12 6.571609e+00 -1.601172e-01 -5.231165e-03 6.573561e+00 1.670337e+01 -4.069775e-01 -1.329630e-02 1.670833e+01 -> Electronic dipole moment: 13 6.508250e+00 -5.400314e-01 -2.817969e-02 6.530678e+00 1.654233e+01 -1.372623e+00 -7.162564e-02 1.659933e+01 -> Electronic dipole moment: 14 6.599597e+00 -1.542017e-01 -4.137978e-03 6.601400e+00 1.677451e+01 -3.919417e-01 -1.051769e-02 1.677909e+01 -> Electronic dipole moment: 15 6.601257e+00 -1.553270e-01 -4.369916e-03 6.603085e+00 1.677872e+01 -3.948020e-01 -1.110722e-02 1.678337e+01 -> Electronic dipole moment: 16 6.637165e+00 -2.308839e-01 -2.366048e-03 6.641180e+00 1.687000e+01 -5.868484e-01 -6.013896e-03 1.688020e+01 -> Electronic dipole moment: 17 6.724817e+00 -4.434855e-01 2.148987e-03 6.739424e+00 1.709278e+01 -1.127228e+00 5.462182e-03 1.712991e+01 -> Electronic dipole moment: 18 6.604357e+00 -1.389343e-01 -3.956865e-03 6.605820e+00 1.678661e+01 -3.531357e-01 -1.005735e-02 1.679032e+01 -> Electronic dipole moment: 19 6.637832e+00 -2.457687e-01 -2.105882e-03 6.642380e+00 1.687169e+01 -6.246819e-01 -5.352619e-03 1.688325e+01 -> Electronic dipole moment: 20 6.567222e+00 -4.043552e-02 -5.851840e-03 6.567349e+00 1.669222e+01 -1.027769e-01 -1.487390e-02 1.669254e+01 -> Electronic dipole moment: 21 6.473305e+00 1.241521e-01 -1.022686e-02 6.474503e+00 1.645350e+01 3.155632e-01 -2.599408e-02 1.645655e+01 -> Electronic dipole moment: 22 6.397591e+00 -2.054449e-01 -1.434107e-02 6.400905e+00 1.626106e+01 -5.221889e-01 -3.645138e-02 1.626948e+01 -> Electronic dipole moment: 23 6.353993e+00 -6.668420e-01 3.184924e-03 6.388890e+00 1.615024e+01 -1.694944e+00 8.095270e-03 1.623894e+01 -> Electronic dipole moment: 24 6.594620e+00 -1.534425e-01 -4.396910e-03 6.596406e+00 1.676186e+01 -3.900119e-01 -1.117583e-02 1.676640e+01 -> Electronic dipole moment: 25 6.260526e+00 7.881571e-01 -3.090896e-03 6.309944e+00 1.591267e+01 2.003296e+00 -7.856276e-03 1.603828e+01 -> Electronic dipole moment: 26 6.135757e+00 -2.129915e-01 -2.199037e-02 6.139492e+00 1.559554e+01 -5.413704e-01 -5.589395e-02 1.560504e+01 -> Electronic dipole moment: 27 6.512391e+00 -1.896956e-01 -6.608824e-03 6.515157e+00 1.655285e+01 -4.821581e-01 -1.679796e-02 1.655988e+01 -> Electronic dipole moment: 28 6.534209e+00 -1.808247e-01 -4.757302e-03 6.536712e+00 1.660831e+01 -4.596106e-01 -1.209186e-02 1.661467e+01 -> Electronic dipole moment: 29 6.590942e+00 -1.568194e-01 -4.292946e-03 6.592809e+00 1.675251e+01 -3.985952e-01 -1.091158e-02 1.675725e+01 -> Electronic dipole moment: 30 6.594840e+00 -1.547912e-01 -4.191919e-03 6.596657e+00 1.676241e+01 -3.934400e-01 -1.065480e-02 1.676703e+01 -> Electronic dipole moment: 31 5.565748e+00 -5.344840e-01 -3.017901e-02 5.591434e+00 1.414672e+01 -1.358523e+00 -7.670740e-02 1.421201e+01 -> Electronic dipole moment: 32 5.900126e+00 -6.238715e-01 4.607842e-03 5.933020e+00 1.499663e+01 -1.585724e+00 1.171197e-02 1.508024e+01 -> Electronic dipole moment: 33 5.741945e+00 7.696634e-01 -1.644998e-03 5.793299e+00 1.459457e+01 1.956290e+00 -4.181169e-03 1.472510e+01 -> Electronic dipole moment: 34 5.245357e+00 -6.177867e-01 -3.299217e-02 5.281716e+00 1.333237e+01 -1.570258e+00 -8.385776e-02 1.342479e+01 -> Electronic dipole moment: 35 5.252907e+00 -6.181067e-01 -3.275523e-02 5.289250e+00 1.335156e+01 -1.571071e+00 -8.325552e-02 1.344393e+01 -> Electronic dipole moment: 36 5.637632e+00 -6.520734e-01 6.805278e-03 5.675222e+00 1.432943e+01 -1.657406e+00 1.729730e-02 1.442498e+01 -> Electronic dipole moment: 37 5.645062e+00 -6.544696e-01 7.831067e-03 5.682879e+00 1.434832e+01 -1.663496e+00 1.990459e-02 1.444444e+01 -> Electronic dipole moment: 38 5.493541e+00 8.739985e-01 1.000058e-03 5.562631e+00 1.396319e+01 2.221483e+00 2.541895e-03 1.413880e+01 -> Electronic dipole moment: 39 5.502357e+00 8.742701e-01 1.231537e-03 5.571380e+00 1.398560e+01 2.222173e+00 3.130257e-03 1.416104e+01 -> Electronic dipole moment: 40 5.950881e+00 -5.692623e-01 -2.998627e-02 5.978122e+00 1.512563e+01 -1.446921e+00 -7.621751e-02 1.519487e+01 -> Electronic dipole moment: 41 6.256998e+00 -6.462107e-01 6.509548e-03 6.290283e+00 1.590371e+01 -1.642504e+00 1.654562e-02 1.598831e+01 -> Electronic dipole moment: 42 6.122852e+00 7.594124e-01 -6.237624e-04 6.169767e+00 1.556274e+01 1.930234e+00 -1.585446e-03 1.568199e+01 -> Electronic dipole moment: 43 7.172934e+00 -1.516249e-01 4.734423e-03 7.174538e+00 1.823178e+01 -3.853920e-01 1.203370e-02 1.823586e+01 -> Electronic dipole moment: 44 7.333520e+00 -1.710907e-01 -1.023821e-02 7.335523e+00 1.863995e+01 -4.348692e-01 -2.602295e-02 1.864504e+01 -> Electronic dipole moment: 45 7.335785e+00 -1.768037e-01 -1.709999e-03 7.337916e+00 1.864571e+01 -4.493902e-01 -4.346385e-03 1.865112e+01 -> Electronic dipole moment: 46 5.201174e+00 -3.207574e-01 -4.676051e-02 5.211265e+00 1.322007e+01 -8.152842e-01 -1.188534e-01 1.324572e+01 -> Electronic dipole moment: 47 5.599978e+00 -6.254138e-01 -3.313802e-02 5.634891e+00 1.423373e+01 -1.589644e+00 -8.422846e-02 1.432247e+01 -> Electronic dipole moment: 48 5.990846e+00 -6.646890e-01 6.998270e-03 6.027612e+00 1.522722e+01 -1.689471e+00 1.778783e-02 1.532066e+01 -> Electronic dipole moment: 49 5.849328e+00 8.612319e-01 6.781485e-04 5.912390e+00 1.486751e+01 2.189034e+00 1.723682e-03 1.502780e+01 +> Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 +> Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 +> Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 +> Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 +> Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 +> Electronic dipole moment: 5 7.702353e+00 -1.851912e-01 -1.325842e-02 7.704590e+00 1.957743e+01 -4.707093e-01 -3.369956e-02 1.958312e+01 +> Electronic dipole moment: 6 7.698852e+00 -1.897597e-01 -6.416831e-03 7.701192e+00 1.956853e+01 -4.823213e-01 -1.630996e-02 1.957448e+01 +> Electronic dipole moment: 7 6.600069e+00 -1.529673e-01 -4.060248e-03 6.601842e+00 1.677570e+01 -3.888041e-01 -1.032012e-02 1.678021e+01 +> Electronic dipole moment: 8 6.609819e+00 -1.533032e-01 -4.021518e-03 6.611598e+00 1.680049e+01 -3.896579e-01 -1.022168e-02 1.680501e+01 +> Electronic dipole moment: 9 6.595490e+00 -1.562348e-01 -4.314002e-03 6.597342e+00 1.676407e+01 -3.971094e-01 -1.096510e-02 1.676877e+01 +> Electronic dipole moment: 10 6.601512e+00 -1.530072e-01 -4.078418e-03 6.603286e+00 1.677937e+01 -3.889055e-01 -1.036631e-02 1.678388e+01 +> Electronic dipole moment: 11 6.601785e+00 -1.530156e-01 -4.063466e-03 6.603559e+00 1.678007e+01 -3.889269e-01 -1.032830e-02 1.678458e+01 +> Electronic dipole moment: 12 6.571608e+00 -1.601171e-01 -5.232918e-03 6.573561e+00 1.670337e+01 -4.069771e-01 -1.330075e-02 1.670833e+01 +> Electronic dipole moment: 13 6.508249e+00 -5.400331e-01 -2.818033e-02 6.530676e+00 1.654232e+01 -1.372627e+00 -7.162727e-02 1.659933e+01 +> Electronic dipole moment: 14 6.599597e+00 -1.542016e-01 -4.139579e-03 6.601400e+00 1.677451e+01 -3.919413e-01 -1.052176e-02 1.677909e+01 +> Electronic dipole moment: 15 6.601257e+00 -1.553270e-01 -4.371505e-03 6.603085e+00 1.677872e+01 -3.948019e-01 -1.111126e-02 1.678337e+01 +> Electronic dipole moment: 16 6.637166e+00 -2.308869e-01 -2.367890e-03 6.641181e+00 1.687000e+01 -5.868562e-01 -6.018578e-03 1.688020e+01 +> Electronic dipole moment: 17 6.724814e+00 -4.434848e-01 2.146221e-03 6.739422e+00 1.709278e+01 -1.127226e+00 5.455150e-03 1.712990e+01 +> Electronic dipole moment: 18 6.604362e+00 -1.389435e-01 -3.958228e-03 6.605825e+00 1.678662e+01 -3.531591e-01 -1.006081e-02 1.679033e+01 +> Electronic dipole moment: 19 6.637828e+00 -2.457647e-01 -2.108022e-03 6.642376e+00 1.687168e+01 -6.246718e-01 -5.358060e-03 1.688324e+01 +> Electronic dipole moment: 20 6.567255e+00 -4.051801e-02 -5.851507e-03 6.567383e+00 1.669230e+01 -1.029865e-01 -1.487305e-02 1.669262e+01 +> Electronic dipole moment: 21 6.473272e+00 1.242519e-01 -1.022941e-02 6.474472e+00 1.645342e+01 3.158168e-01 -2.600058e-02 1.645647e+01 +> Electronic dipole moment: 22 6.397588e+00 -2.054473e-01 -1.434259e-02 6.400902e+00 1.626105e+01 -5.221949e-01 -3.645522e-02 1.626947e+01 +> Electronic dipole moment: 23 6.353994e+00 -6.668390e-01 3.180628e-03 6.388891e+00 1.615025e+01 -1.694936e+00 8.084351e-03 1.623894e+01 +> Electronic dipole moment: 24 6.594620e+00 -1.534425e-01 -4.398546e-03 6.596406e+00 1.676185e+01 -3.900120e-01 -1.117999e-02 1.676640e+01 +> Electronic dipole moment: 25 6.260523e+00 7.881610e-01 -3.091886e-03 6.309941e+00 1.591267e+01 2.003306e+00 -7.858791e-03 1.603827e+01 +> Electronic dipole moment: 26 6.135761e+00 -2.129905e-01 -2.199207e-02 6.139496e+00 1.559555e+01 -5.413679e-01 -5.589828e-02 1.560505e+01 +> Electronic dipole moment: 27 6.512391e+00 -1.896954e-01 -6.610330e-03 6.515157e+00 1.655285e+01 -4.821577e-01 -1.680179e-02 1.655988e+01 +> Electronic dipole moment: 28 6.534209e+00 -1.808247e-01 -4.759091e-03 6.536712e+00 1.660831e+01 -4.596105e-01 -1.209641e-02 1.661467e+01 +> Electronic dipole moment: 29 6.590944e+00 -1.568186e-01 -4.294495e-03 6.592810e+00 1.675251e+01 -3.985931e-01 -1.091552e-02 1.675726e+01 +> Electronic dipole moment: 30 6.594839e+00 -1.547912e-01 -4.193536e-03 6.596657e+00 1.676241e+01 -3.934401e-01 -1.065891e-02 1.676703e+01 +> Electronic dipole moment: 31 5.565747e+00 -5.344876e-01 -3.017976e-02 5.591434e+00 1.414672e+01 -1.358532e+00 -7.670931e-02 1.421201e+01 +> Electronic dipole moment: 32 5.900127e+00 -6.238732e-01 4.604410e-03 5.933021e+00 1.499663e+01 -1.585728e+00 1.170325e-02 1.508024e+01 +> Electronic dipole moment: 33 5.741946e+00 7.696642e-01 -1.645295e-03 5.793301e+00 1.459457e+01 1.956292e+00 -4.181923e-03 1.472510e+01 +> Electronic dipole moment: 34 5.245357e+00 -6.177866e-01 -3.299268e-02 5.281716e+00 1.333237e+01 -1.570257e+00 -8.385904e-02 1.342479e+01 +> Electronic dipole moment: 35 5.252907e+00 -6.181066e-01 -3.275579e-02 5.289250e+00 1.335156e+01 -1.571071e+00 -8.325693e-02 1.344393e+01 +> Electronic dipole moment: 36 5.637632e+00 -6.520731e-01 6.801753e-03 5.675222e+00 1.432943e+01 -1.657405e+00 1.728833e-02 1.442498e+01 +> Electronic dipole moment: 37 5.645062e+00 -6.544693e-01 7.827503e-03 5.682879e+00 1.434832e+01 -1.663495e+00 1.989553e-02 1.444444e+01 +> Electronic dipole moment: 38 5.493540e+00 8.740005e-01 9.999254e-04 5.562631e+00 1.396319e+01 2.221488e+00 2.541557e-03 1.413880e+01 +> Electronic dipole moment: 39 5.502356e+00 8.742722e-01 1.231344e-03 5.571380e+00 1.398560e+01 2.222179e+00 3.129764e-03 1.416104e+01 +> Electronic dipole moment: 40 5.950881e+00 -5.692623e-01 -2.998693e-02 5.978122e+00 1.512563e+01 -1.446921e+00 -7.621920e-02 1.519487e+01 +> Electronic dipole moment: 41 6.256998e+00 -6.462104e-01 6.506046e-03 6.290283e+00 1.590371e+01 -1.642503e+00 1.653672e-02 1.598831e+01 +> Electronic dipole moment: 42 6.122851e+00 7.594156e-01 -6.239981e-04 6.169767e+00 1.556274e+01 1.930242e+00 -1.586045e-03 1.568199e+01 +> Electronic dipole moment: 43 7.172933e+00 -1.516254e-01 4.733283e-03 7.174537e+00 1.823178e+01 -3.853934e-01 1.203081e-02 1.823586e+01 +> Electronic dipole moment: 44 7.333522e+00 -1.710906e-01 -1.024012e-02 7.335525e+00 1.863996e+01 -4.348691e-01 -2.602779e-02 1.864505e+01 +> Electronic dipole moment: 45 7.335786e+00 -1.768041e-01 -1.711598e-03 7.337916e+00 1.864571e+01 -4.493913e-01 -4.350450e-03 1.865113e+01 +> Electronic dipole moment: 46 5.201173e+00 -3.207575e-01 -4.676590e-02 5.211264e+00 1.322007e+01 -8.152843e-01 -1.188671e-01 1.324571e+01 +> Electronic dipole moment: 47 5.599978e+00 -6.254137e-01 -3.313857e-02 5.634890e+00 1.423373e+01 -1.589643e+00 -8.422985e-02 1.432247e+01 +> Electronic dipole moment: 48 5.990846e+00 -6.646887e-01 6.994705e-03 6.027611e+00 1.522721e+01 -1.689470e+00 1.777877e-02 1.532066e+01 +> Electronic dipole moment: 49 5.849327e+00 8.612340e-01 6.779725e-04 5.912389e+00 1.486751e+01 2.189039e+00 1.723234e-03 1.502780e+01 < Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 @@ -61137,55 +61204,55 @@ < Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 < Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 -> Transition dipole moment: 0 -> 1 -1.440798e-03 2.005364e-05 -3.102522e-06 1.440941e-03 -3.662145e-03 5.097127e-05 -7.885825e-06 3.662508e-03 -> Transition dipole moment: 0 -> 2 -3.340875e-02 4.211998e-04 -3.373561e-04 3.341311e-02 -8.491659e-02 1.070583e-03 -8.574739e-04 8.492767e-02 -> Transition dipole moment: 0 -> 3 -1.076410e-02 -7.798608e-05 -3.228043e-03 1.123798e-02 -2.735961e-02 -1.982209e-04 -8.204868e-03 2.856409e-02 -> Transition dipole moment: 0 -> 4 -1.152615e+00 1.631547e-02 -6.964830e-03 1.152751e+00 -2.929655e+00 4.146979e-02 -1.770283e-02 2.930002e+00 -> Transition dipole moment: 0 -> 5 6.359196e-02 -8.157183e-02 -1.498970e-01 1.821181e-01 1.616347e-01 -2.073349e-01 -3.810003e-01 4.628982e-01 -> Transition dipole moment: 0 -> 6 6.558145e-02 -1.566279e-01 7.167149e-02 1.843096e-01 1.666914e-01 -3.981084e-01 1.821708e-01 4.684683e-01 -> Transition dipole moment: 0 -> 7 -2.958964e-02 6.320981e-04 -1.694909e-03 2.964488e-02 -7.520938e-02 1.606633e-03 -4.308030e-03 7.534979e-02 -> Transition dipole moment: 0 -> 8 -1.295671e-01 2.611394e-04 6.514337e-04 1.295690e-01 -3.293267e-01 6.637504e-04 1.655780e-03 3.293315e-01 -> Transition dipole moment: 0 -> 9 6.482222e-02 -1.209668e-04 -9.148296e-04 6.482878e-02 1.647617e-01 -3.074671e-04 -2.325265e-03 1.647784e-01 -> Transition dipole moment: 0 -> 10 1.340021e-03 -1.443970e-03 -8.374097e-03 8.602686e-03 3.405994e-03 -3.670206e-03 -2.128484e-02 2.186585e-02 -> Transition dipole moment: 0 -> 11 6.061831e-03 -6.125451e-03 2.191189e-03 8.892034e-03 1.540764e-02 -1.556935e-02 5.569447e-03 2.260130e-02 -> Transition dipole moment: 0 -> 12 -1.133161e-03 -2.472739e-03 -3.743609e-02 3.753477e-02 -2.880208e-03 -6.285076e-03 -9.515306e-02 9.540389e-02 -> Transition dipole moment: 0 -> 13 1.557981e-01 6.443243e-01 -2.877436e-02 6.635170e-01 3.959992e-01 1.637709e+00 -7.313714e-02 1.686492e+00 -> Transition dipole moment: 0 -> 14 2.827024e-03 4.187843e-02 -7.678546e-03 4.267031e-02 7.185581e-03 1.064444e-01 -1.951692e-02 1.084571e-01 -> Transition dipole moment: 0 -> 15 -1.003740e-02 9.941742e-02 -1.338842e-03 9.993180e-02 -2.551253e-02 2.526939e-01 -3.402997e-03 2.540014e-01 -> Transition dipole moment: 0 -> 16 2.937788e-02 -2.430600e-02 1.151102e-01 1.212609e-01 7.467114e-02 -6.177971e-02 2.925810e-01 3.082144e-01 -> Transition dipole moment: 0 -> 17 -4.094213e-02 1.425593e-02 2.204788e-01 2.247007e-01 -1.040645e-01 3.623496e-02 5.604013e-01 5.711322e-01 -> Transition dipole moment: 0 -> 18 6.362621e-02 -5.724060e-02 4.132929e-02 9.504152e-02 1.617217e-01 -1.454911e-01 1.050486e-01 2.415715e-01 -> Transition dipole moment: 0 -> 19 3.467172e-02 -4.100869e-02 1.131221e-01 1.252216e-01 8.812675e-02 -1.042337e-01 2.875278e-01 3.182816e-01 -> Transition dipole moment: 0 -> 20 -1.107157e-01 1.348577e-01 3.999259e-02 1.790083e-01 -2.814113e-01 3.427743e-01 1.016510e-01 4.549939e-01 -> Transition dipole moment: 0 -> 21 -1.765823e-01 2.398715e-01 6.089059e-03 2.979206e-01 -4.488275e-01 6.096926e-01 1.547685e-02 7.572389e-01 -> Transition dipole moment: 0 -> 22 3.944646e-01 -6.450869e-02 -6.836738e-03 3.997630e-01 1.002629e+00 -1.639648e-01 -1.737726e-02 1.016096e+00 -> Transition dipole moment: 0 -> 23 -9.074597e-03 4.328106e-05 1.467350e-01 1.470153e-01 -2.306533e-02 1.100095e-04 3.729632e-01 3.736757e-01 -> Transition dipole moment: 0 -> 24 1.534143e-02 -1.197979e-03 -2.078171e-02 2.585873e-02 3.899404e-02 -3.044960e-03 -5.282185e-02 6.572636e-02 -> Transition dipole moment: 0 -> 25 4.832947e-02 -7.788475e-02 -6.968107e-03 9.192566e-02 1.228413e-01 -1.979633e-01 -1.771116e-02 2.336518e-01 -> Transition dipole moment: 0 -> 26 2.332624e-01 -1.047138e-01 -7.957243e-03 2.558117e-01 5.928939e-01 -2.661561e-01 -2.022530e-02 6.502087e-01 -> Transition dipole moment: 0 -> 27 7.478123e-02 1.660698e-02 1.294837e-03 7.661398e-02 1.900750e-01 4.221074e-02 3.291148e-03 1.947333e-01 -> Transition dipole moment: 0 -> 28 3.412847e-03 -3.130362e-03 -8.597875e-02 8.610338e-02 8.674595e-03 -7.956587e-03 -2.185362e-01 2.188530e-01 -> Transition dipole moment: 0 -> 29 2.111193e-02 3.313278e-03 7.293624e-03 2.258071e-02 5.366120e-02 8.421513e-03 1.853855e-02 5.739445e-02 -> Transition dipole moment: 0 -> 30 1.289370e-02 -4.583553e-04 -1.666954e-02 2.107917e-02 3.277253e-02 -1.165023e-03 -4.236976e-02 5.357790e-02 -> Transition dipole moment: 0 -> 31 2.991428e-01 -7.133690e-03 4.765537e-03 2.992658e-01 7.603453e-01 -1.813204e-02 1.211279e-02 7.606579e-01 -> Transition dipole moment: 0 -> 32 -5.655235e-03 -2.617705e-04 8.271310e-02 8.290662e-02 -1.437418e-02 -6.653543e-04 2.102358e-01 2.107277e-01 -> Transition dipole moment: 0 -> 33 8.898019e-02 -6.712113e-02 -1.681894e-03 1.114699e-01 2.261651e-01 -1.706049e-01 -4.274950e-03 2.833284e-01 -> Transition dipole moment: 0 -> 34 -8.601623e-05 4.757757e-03 -1.219915e-01 1.220843e-01 -2.186315e-04 1.209301e-02 -3.100715e-01 3.103073e-01 -> Transition dipole moment: 0 -> 35 1.885533e-02 3.623316e-02 2.200703e-02 4.639692e-02 4.792548e-02 9.209552e-02 5.593629e-02 1.179292e-01 -> Transition dipole moment: 0 -> 36 -6.668799e-02 -2.833078e-02 4.688899e-03 7.260790e-02 -1.695040e-01 -7.200967e-02 1.191799e-02 1.845509e-01 -> Transition dipole moment: 0 -> 37 1.812110e-02 7.058064e-03 1.405502e-02 2.399446e-02 4.605925e-02 1.793981e-02 3.572432e-02 6.098785e-02 -> Transition dipole moment: 0 -> 38 6.293273e-03 -3.339860e-03 4.874262e-04 7.141256e-03 1.599591e-02 -8.489080e-03 1.238914e-03 1.815127e-02 -> Transition dipole moment: 0 -> 39 -2.980433e-02 1.955720e-02 4.582709e-04 3.565098e-02 -7.575506e-02 4.970947e-02 1.164809e-03 9.061576e-02 -> Transition dipole moment: 0 -> 40 -6.359639e-01 -5.162019e-02 6.500253e-03 6.380885e-01 -1.616459e+00 -1.312055e-01 1.652200e-02 1.621860e+00 -> Transition dipole moment: 0 -> 41 1.737850e-02 8.827562e-04 -1.939411e-01 1.947201e-01 4.417176e-02 2.243743e-03 -4.929491e-01 4.949293e-01 -> Transition dipole moment: 0 -> 42 -2.925054e-01 2.813003e-01 1.188918e-03 4.058210e-01 -7.434747e-01 7.149942e-01 3.021928e-03 1.031494e+00 -> Transition dipole moment: 0 -> 43 4.111378e-01 -1.208611e-02 -3.944788e-03 4.113343e-01 1.045008e+00 -3.071983e-02 -1.002665e-02 1.045508e+00 -> Transition dipole moment: 0 -> 44 -3.619266e-03 2.359392e-02 1.539387e-01 1.557784e-01 -9.199257e-03 5.996977e-02 3.912733e-01 3.959493e-01 -> Transition dipole moment: 0 -> 45 -1.214456e-02 1.531807e-01 -3.511468e-02 1.576225e-01 -3.086839e-02 3.893467e-01 -8.925262e-02 4.006366e-01 -> Transition dipole moment: 0 -> 46 1.341575e-02 1.546853e-02 5.063393e-01 5.067532e-01 3.409944e-02 3.931710e-02 1.286986e+00 1.288038e+00 -> Transition dipole moment: 0 -> 47 -4.213285e-01 -4.526275e-02 2.415057e-03 4.237597e-01 -1.070910e+00 -1.150464e-01 6.138464e-03 1.077090e+00 -> Transition dipole moment: 0 -> 48 1.131464e-02 8.101939e-04 -1.455005e-01 1.459420e-01 2.875896e-02 2.059308e-03 -3.698254e-01 3.709477e-01 -> Transition dipole moment: 0 -> 49 -1.437747e-01 2.066287e-01 -1.262285e-03 2.517304e-01 -3.654389e-01 5.251979e-01 -3.208408e-03 6.398349e-01 +> Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 +> Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 +> Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 +> Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 +> Transition dipole moment: 0 -> 5 6.358452e-02 -8.156375e-02 -1.499012e-01 1.821153e-01 1.616158e-01 -2.073144e-01 -3.810108e-01 4.628911e-01 +> Transition dipole moment: 0 -> 6 6.557191e-02 -1.566312e-01 7.166443e-02 1.843063e-01 1.666672e-01 -3.981169e-01 1.821528e-01 4.684599e-01 +> Transition dipole moment: 0 -> 7 -2.958893e-02 6.320467e-04 -1.694316e-03 2.964414e-02 -7.520758e-02 1.606503e-03 -4.306523e-03 7.534791e-02 +> Transition dipole moment: 0 -> 8 -1.295670e-01 2.611974e-04 6.514913e-04 1.295689e-01 -3.293265e-01 6.638977e-04 1.655926e-03 3.293313e-01 +> Transition dipole moment: 0 -> 9 6.482244e-02 -1.197007e-04 -9.150186e-04 6.482901e-02 1.647622e-01 -3.042488e-04 -2.325746e-03 1.647789e-01 +> Transition dipole moment: 0 -> 10 1.340158e-03 -1.443982e-03 -8.374052e-03 8.602665e-03 3.406341e-03 -3.670236e-03 -2.128472e-02 2.186580e-02 +> Transition dipole moment: 0 -> 11 6.062766e-03 -6.125779e-03 2.191071e-03 8.892868e-03 1.541002e-02 -1.557018e-02 5.569148e-03 2.260342e-02 +> Transition dipole moment: 0 -> 12 -1.133273e-03 -2.472445e-03 -3.743559e-02 3.753426e-02 -2.880494e-03 -6.284330e-03 -9.515180e-02 9.540259e-02 +> Transition dipole moment: 0 -> 13 1.558006e-01 6.443225e-01 -2.877275e-02 6.635157e-01 3.960058e-01 1.637705e+00 -7.313305e-02 1.686489e+00 +> Transition dipole moment: 0 -> 14 2.827346e-03 4.187837e-02 -7.678443e-03 4.267025e-02 7.186397e-03 1.064442e-01 -1.951666e-02 1.084570e-01 +> Transition dipole moment: 0 -> 15 -1.003703e-02 9.941784e-02 -1.338481e-03 9.993218e-02 -2.551160e-02 2.526950e-01 -3.402079e-03 2.540023e-01 +> Transition dipole moment: 0 -> 16 2.937741e-02 -2.430618e-02 1.151123e-01 1.212628e-01 7.466993e-02 -6.178016e-02 2.925864e-01 3.082194e-01 +> Transition dipole moment: 0 -> 17 -4.093649e-02 1.424963e-02 2.204777e-01 2.246982e-01 -1.040502e-01 3.621895e-02 5.603985e-01 5.711259e-01 +> Transition dipole moment: 0 -> 18 6.363059e-02 -5.724442e-02 4.134783e-02 9.505482e-02 1.617329e-01 -1.455008e-01 1.050957e-01 2.416053e-01 +> Transition dipole moment: 0 -> 19 3.465725e-02 -4.099404e-02 1.131155e-01 1.252069e-01 8.808997e-02 -1.041965e-01 2.875110e-01 3.182441e-01 +> Transition dipole moment: 0 -> 20 -1.106793e-01 1.348069e-01 3.999059e-02 1.789471e-01 -2.813188e-01 3.426451e-01 1.016460e-01 4.548382e-01 +> Transition dipole moment: 0 -> 21 -1.766156e-01 2.399102e-01 6.099247e-03 2.979718e-01 -4.489121e-01 6.097911e-01 1.550274e-02 7.573689e-01 +> Transition dipole moment: 0 -> 22 3.944648e-01 -6.450829e-02 -6.837920e-03 3.997631e-01 1.002630e+00 -1.639638e-01 -1.738026e-02 1.016097e+00 +> Transition dipole moment: 0 -> 23 -9.075891e-03 4.298491e-05 1.467362e-01 1.470166e-01 -2.306862e-02 1.092568e-04 3.729662e-01 3.736789e-01 +> Transition dipole moment: 0 -> 24 1.534129e-02 -1.198291e-03 -2.078178e-02 2.585872e-02 3.899367e-02 -3.045753e-03 -5.282203e-02 6.572632e-02 +> Transition dipole moment: 0 -> 25 4.833035e-02 -7.788645e-02 -6.967900e-03 9.192755e-02 1.228435e-01 -1.979676e-01 -1.771064e-02 2.336566e-01 +> Transition dipole moment: 0 -> 26 2.332655e-01 -1.047153e-01 -7.958059e-03 2.558151e-01 5.929018e-01 -2.661597e-01 -2.022737e-02 6.502174e-01 +> Transition dipole moment: 0 -> 27 7.478034e-02 1.660747e-02 1.294861e-03 7.661321e-02 1.900727e-01 4.221198e-02 3.291209e-03 1.947314e-01 +> Transition dipole moment: 0 -> 28 3.412409e-03 -3.130058e-03 -8.597866e-02 8.610326e-02 8.673480e-03 -7.955816e-03 -2.185360e-01 2.188527e-01 +> Transition dipole moment: 0 -> 29 2.110936e-02 3.313042e-03 7.294581e-03 2.257857e-02 5.365464e-02 8.420913e-03 1.854098e-02 5.738902e-02 +> Transition dipole moment: 0 -> 30 1.289406e-02 -4.582859e-04 -1.667026e-02 2.107995e-02 3.277345e-02 -1.164847e-03 -4.237158e-02 5.357991e-02 +> Transition dipole moment: 0 -> 31 2.991442e-01 -7.134972e-03 4.765501e-03 2.992672e-01 7.603489e-01 -1.813529e-02 1.211270e-02 7.606616e-01 +> Transition dipole moment: 0 -> 32 -5.655379e-03 -2.613977e-04 8.271298e-02 8.290651e-02 -1.437454e-02 -6.644067e-04 2.102355e-01 2.107274e-01 +> Transition dipole moment: 0 -> 33 8.898037e-02 -6.712138e-02 -1.681586e-03 1.114702e-01 2.261656e-01 -1.706056e-01 -4.274166e-03 2.833291e-01 +> Transition dipole moment: 0 -> 34 -8.601122e-05 4.757969e-03 -1.219913e-01 1.220840e-01 -2.186187e-04 1.209355e-02 -3.100709e-01 3.103068e-01 +> Transition dipole moment: 0 -> 35 1.885564e-02 3.623345e-02 2.200719e-02 4.639736e-02 4.792626e-02 9.209627e-02 5.593672e-02 1.179303e-01 +> Transition dipole moment: 0 -> 36 -6.668784e-02 -2.833063e-02 4.688987e-03 7.260771e-02 -1.695036e-01 -7.200930e-02 1.191822e-02 1.845504e-01 +> Transition dipole moment: 0 -> 37 1.812149e-02 7.058098e-03 1.405518e-02 2.399486e-02 4.606025e-02 1.793990e-02 3.572470e-02 6.098886e-02 +> Transition dipole moment: 0 -> 38 6.293609e-03 -3.339947e-03 4.875527e-04 7.141601e-03 1.599676e-02 -8.489301e-03 1.239236e-03 1.815214e-02 +> Transition dipole moment: 0 -> 39 -2.980455e-02 1.955743e-02 4.583314e-04 3.565129e-02 -7.575563e-02 4.971005e-02 1.164963e-03 9.061656e-02 +> Transition dipole moment: 0 -> 40 -6.359643e-01 -5.162024e-02 6.500791e-03 6.380889e-01 -1.616460e+00 -1.312056e-01 1.652337e-02 1.621861e+00 +> Transition dipole moment: 0 -> 41 1.737962e-02 8.818569e-04 -1.939410e-01 1.947202e-01 4.417461e-02 2.241457e-03 -4.929491e-01 4.949295e-01 +> Transition dipole moment: 0 -> 42 -2.925045e-01 2.813005e-01 1.188636e-03 4.058205e-01 -7.434724e-01 7.149948e-01 3.021212e-03 1.031493e+00 +> Transition dipole moment: 0 -> 43 4.111386e-01 -1.208388e-02 -3.945974e-03 4.113351e-01 1.045010e+00 -3.071417e-02 -1.002967e-02 1.045510e+00 +> Transition dipole moment: 0 -> 44 -3.619537e-03 2.359330e-02 1.539386e-01 1.557782e-01 -9.199947e-03 5.996820e-02 3.912730e-01 3.959487e-01 +> Transition dipole moment: 0 -> 45 -1.214364e-02 1.531808e-01 -3.511276e-02 1.576221e-01 -3.086606e-02 3.893468e-01 -8.924776e-02 4.006355e-01 +> Transition dipole moment: 0 -> 46 1.341803e-02 1.546733e-02 5.063390e-01 5.067529e-01 3.410525e-02 3.931403e-02 1.286986e+00 1.288038e+00 +> Transition dipole moment: 0 -> 47 -4.213283e-01 -4.526257e-02 2.415355e-03 4.237595e-01 -1.070910e+00 -1.150460e-01 6.139222e-03 1.077089e+00 +> Transition dipole moment: 0 -> 48 1.131515e-02 8.095317e-04 -1.455004e-01 1.459419e-01 2.876025e-02 2.057625e-03 -3.698252e-01 3.709475e-01 +> Transition dipole moment: 0 -> 49 -1.437750e-01 2.066287e-01 -1.262513e-03 2.517305e-01 -3.654396e-01 5.251978e-01 -3.208987e-03 6.398353e-01 < Core kinetic: 1.637060e-06 4.454702e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 @@ -61193,9 +61260,9 @@ < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769107e-07 -4.814023e-06 -> (inc. core rep.): 4.087411e+00 1.112250e+02 -> Total: 4.089485e+00 1.112814e+02 -> Error: 1.503378e-03 4.090932e-02 +> (inc. core rep.): 4.087408e+00 1.112249e+02 +> Total: 4.089481e+00 1.112813e+02 +> Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 @@ -61220,14 +61287,14 @@ < Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04 < Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04 < Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04 -> Atom momenta: 0 C -1.150912e-03 8.862002e-04 -4.373142e-05 -9.589820e-02 7.384147e-02 -3.643863e-03 -> Atom momenta: 1 C 7.007833e-03 -3.565611e-04 -3.781796e-06 5.839185e-01 -2.970998e-02 -3.151132e-04 -> Atom momenta: 2 H -7.377564e-03 9.139873e-03 -4.464667e-05 -6.147259e-01 7.615679e-01 -3.720125e-03 -> Atom momenta: 3 H -7.585055e-03 -4.820935e-03 -7.103878e-03 -6.320147e-01 -4.016981e-01 -5.919213e-01 -> Atom momenta: 4 H -7.714164e-03 -4.994008e-03 7.114984e-03 -6.427726e-01 -4.161192e-01 5.928467e-01 -> Atom momenta: 5 H 5.645373e-03 7.163997e-03 -1.196402e-02 4.703933e-01 5.969306e-01 -9.968865e-01 -> Atom momenta: 6 H 5.401706e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 -> Atom momenta: 7 H 5.772782e-03 -1.422527e-02 -7.895397e-06 4.810095e-01 -1.185302e+00 -6.578736e-04 +> Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 +> Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 +> Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 +> Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 +> Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 +> Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 +> Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 +> Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 @@ -61261,9 +61328,9 @@ < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 -> Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818885e-02 6.580284e+00 1.672012e+01 -4.182366e-01 -4.623146e-02 1.672542e+01 +> Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 -> Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050374e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029503e-02 1.679687e+01 +> Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 @@ -61274,7 +61341,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684823e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -61331,48 +61398,48 @@ < Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11) < Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12) < Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13) -> Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218186e-03 (6 -> 7) -> Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841289e-02 (6 -> 7) -> Excitation energies: 3 -1.777441e-02 -4.836703e-01 2.076867e-02 (6 -> 8) -> Excitation energies: 4 2.737765e-02 7.449899e-01 9.724158e-01 (6 -> 7) -> Excitation energies: 5 4.177760e-02 1.136836e+00 9.443559e-01 (6 -> 8) -> Excitation energies: 6 4.285636e-02 1.166190e+00 9.445169e-01 (6 -> 9) -> Excitation energies: 7 8.172118e-02 2.223764e+00 2.226277e-02 (6 -> 7) -> Excitation energies: 8 8.459894e-02 2.302073e+00 9.600108e-02 (6 -> 7) -> Excitation energies: 9 1.543620e-01 4.200438e+00 8.899332e-02 (6 -> 11) +> Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) +> Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) +> Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) +> Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) +> Excitation energies: 5 4.177760e-02 1.136836e+00 9.443567e-01 (6 -> 8) +> Excitation energies: 6 4.285636e-02 1.166190e+00 9.445177e-01 (6 -> 9) +> Excitation energies: 7 8.172117e-02 2.223764e+00 2.226271e-02 (6 -> 7) +> Excitation energies: 8 8.459895e-02 2.302073e+00 9.600107e-02 (6 -> 7) +> Excitation energies: 9 1.543620e-01 4.200438e+00 8.899333e-02 (6 -> 11) > Excitation energies: 10 1.907269e-01 5.189985e+00 3.825517e-02 (6 -> 8) > Excitation energies: 11 1.922984e-01 5.232748e+00 3.990911e-02 (6 -> 9) -> Excitation energies: 12 2.037154e-01 5.543423e+00 1.610517e-01 (6 -> 10) +> Excitation energies: 12 2.037154e-01 5.543423e+00 1.610518e-01 (6 -> 10) > Excitation energies: 13 2.585634e-01 7.035925e+00 9.192826e-01 (5 -> 11) -> Excitation energies: 14 2.778837e-01 7.561660e+00 5.387033e-02 (5 -> 11) -> Excitation energies: 15 2.808552e-01 7.642520e+00 1.101063e-01 (5 -> 11) -> Excitation energies: 16 2.986783e-01 8.127516e+00 3.519401e-01 (5 -> 12) -> Excitation energies: 17 2.999874e-01 8.163138e+00 7.148263e-01 (5 -> 12) -> Excitation energies: 18 3.007996e-01 8.185240e+00 -1.583967e-01 (5 -> 13) -> Excitation energies: 19 3.010460e-01 8.191944e+00 4.742353e-01 (5 -> 12) -> Excitation energies: 20 3.026504e-01 8.235602e+00 3.340697e-01 (5 -> 13) -> Excitation energies: 21 3.031868e-01 8.250198e+00 6.150711e-01 (5 -> 13) +> Excitation energies: 14 2.778837e-01 7.561660e+00 5.386957e-02 (5 -> 11) +> Excitation energies: 15 2.808552e-01 7.642520e+00 1.101065e-01 (5 -> 11) +> Excitation energies: 16 2.986783e-01 8.127516e+00 3.519424e-01 (5 -> 12) +> Excitation energies: 17 2.999874e-01 8.163138e+00 7.148250e-01 (5 -> 12) +> Excitation energies: 18 3.007996e-01 8.185240e+00 -1.584006e-01 (5 -> 13) +> Excitation energies: 19 3.010460e-01 8.191943e+00 4.742309e-01 (5 -> 12) +> Excitation energies: 20 3.026504e-01 8.235602e+00 3.340654e-01 (5 -> 13) +> Excitation energies: 21 3.031868e-01 8.250198e+00 6.150731e-01 (5 -> 13) > Excitation energies: 22 3.392407e-01 9.231283e+00 5.643775e-01 (6 -> 11) -> Excitation energies: 23 3.491935e-01 9.502114e+00 9.269744e-01 (6 -> 12) -> Excitation energies: 24 3.624496e-01 9.862835e+00 8.832117e-02 (5 -> 10) -> Excitation energies: 25 3.682689e-01 1.002119e+01 8.811708e-01 (6 -> 13) -> Excitation energies: 26 4.117588e-01 1.120462e+01 6.105739e-01 (6 -> 11) +> Excitation energies: 23 3.491935e-01 9.502113e+00 9.269742e-01 (6 -> 12) +> Excitation energies: 24 3.624496e-01 9.862835e+00 8.832116e-02 (5 -> 10) +> Excitation energies: 25 3.682689e-01 1.002119e+01 8.811710e-01 (6 -> 13) +> Excitation energies: 26 4.117588e-01 1.120462e+01 6.105740e-01 (6 -> 11) > Excitation energies: 27 4.885738e-01 1.329488e+01 2.639999e-01 (4 -> 11) -> Excitation energies: 28 5.310791e-01 1.445151e+01 1.716216e-01 (4 -> 12) -> Excitation energies: 29 5.482844e-01 1.491970e+01 8.413091e-02 (4 -> 11) -> Excitation energies: 30 5.493919e-01 1.494983e+01 4.483597e-02 (4 -> 11) -> Excitation energies: 31 5.599680e-01 1.523763e+01 9.228742e-01 (4 -> 11) +> Excitation energies: 28 5.310790e-01 1.445151e+01 1.716217e-01 (4 -> 12) +> Excitation energies: 29 5.482844e-01 1.491970e+01 8.413011e-02 (4 -> 11) +> Excitation energies: 30 5.493919e-01 1.494983e+01 4.483698e-02 (4 -> 11) +> Excitation energies: 31 5.599679e-01 1.523763e+01 9.228742e-01 (4 -> 11) > Excitation energies: 32 5.871574e-01 1.597749e+01 9.213105e-01 (4 -> 12) > Excitation energies: 33 6.042963e-01 1.644387e+01 9.248553e-01 (4 -> 13) -> Excitation energies: 34 6.964970e-01 1.895280e+01 7.343773e-01 (3 -> 11) -> Excitation energies: 35 7.018545e-01 1.909858e+01 7.332433e-01 (2 -> 11) -> Excitation energies: 36 7.546459e-01 2.053512e+01 7.946532e-01 (3 -> 12) -> Excitation energies: 37 7.581019e-01 2.062917e+01 7.937659e-01 (2 -> 12) -> Excitation energies: 38 7.716721e-01 2.099844e+01 -7.291121e-01 (3 -> 13) -> Excitation energies: 39 7.772748e-01 2.115089e+01 7.278078e-01 (2 -> 13) +> Excitation energies: 34 6.964970e-01 1.895280e+01 7.343762e-01 (3 -> 11) +> Excitation energies: 35 7.018545e-01 1.909858e+01 7.332422e-01 (2 -> 11) +> Excitation energies: 36 7.546459e-01 2.053512e+01 7.946517e-01 (3 -> 12) +> Excitation energies: 37 7.581019e-01 2.062917e+01 7.937644e-01 (2 -> 12) +> Excitation energies: 38 7.716721e-01 2.099844e+01 -7.291110e-01 (3 -> 13) +> Excitation energies: 39 7.772748e-01 2.115089e+01 7.278066e-01 (2 -> 13) > Excitation energies: 40 8.678281e-01 2.361499e+01 9.339976e-01 (1 -> 11) > Excitation energies: 41 8.916479e-01 2.426317e+01 9.436854e-01 (1 -> 12) -> Excitation energies: 42 9.106786e-01 2.478103e+01 9.221090e-01 (1 -> 13) +> Excitation energies: 42 9.106787e-01 2.478103e+01 9.221090e-01 (1 -> 13) > Excitation energies: 43 9.786064e-01 2.662945e+01 9.746703e-01 (0 -> 7) > Excitation energies: 44 1.008690e+00 2.744806e+01 9.933970e-01 (0 -> 8) > Excitation energies: 45 1.010312e+00 2.749220e+01 9.940625e-01 (0 -> 9) @@ -61430,56 +61497,56 @@ < Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01 < Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01 < Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01 -> Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818885e-02 6.580284e+00 1.672012e+01 -4.182366e-01 -4.623146e-02 1.672542e+01 -> Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818884e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623144e-02 1.672542e+01 -> Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818386e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.621878e-02 1.672746e+01 -> Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819265e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624111e-02 1.672687e+01 -> Total dipole moment: 4 7.515065e+00 -1.684386e-01 -1.231341e-02 7.516962e+00 1.910139e+01 -4.281284e-01 -3.129757e-02 1.910622e+01 -> Total dipole moment: 5 7.682048e+00 -1.968254e-01 -2.735706e-02 7.684618e+00 1.952582e+01 -5.002803e-01 -6.953474e-02 1.953236e+01 -> Total dipole moment: 6 7.678359e+00 -2.013039e-01 -2.055448e-02 7.681025e+00 1.951645e+01 -5.116636e-01 -5.224430e-02 1.952322e+01 -> Total dipole moment: 7 6.578724e+00 -1.645675e-01 -1.818811e-02 6.580807e+00 1.672145e+01 -4.182889e-01 -4.622958e-02 1.672675e+01 -> Total dipole moment: 8 6.588458e+00 -1.649083e-01 -1.815009e-02 6.590547e+00 1.674619e+01 -4.191552e-01 -4.613294e-02 1.675150e+01 -> Total dipole moment: 9 6.574122e+00 -1.678358e-01 -1.844382e-02 6.576290e+00 1.670975e+01 -4.265962e-01 -4.687952e-02 1.671527e+01 -> Total dipole moment: 10 6.580192e+00 -1.646076e-01 -1.820633e-02 6.582276e+00 1.672518e+01 -4.183909e-01 -4.627590e-02 1.673048e+01 -> Total dipole moment: 11 6.580460e+00 -1.646166e-01 -1.819138e-02 6.582544e+00 1.672586e+01 -4.184137e-01 -4.623787e-02 1.673116e+01 -> Total dipole moment: 12 6.549985e+00 -1.717754e-01 -1.937327e-02 6.552266e+00 1.664841e+01 -4.366097e-01 -4.924195e-02 1.665420e+01 -> Total dipole moment: 13 6.484754e+00 -5.520563e-01 -4.255184e-02 6.508349e+00 1.648260e+01 -1.403187e+00 -1.081560e-01 1.654258e+01 -> Total dipole moment: 14 6.578230e+00 -1.658204e-01 -1.826972e-02 6.580345e+00 1.672020e+01 -4.214735e-01 -4.643701e-02 1.672557e+01 -> Total dipole moment: 15 6.579822e+00 -1.670180e-01 -1.850852e-02 6.581967e+00 1.672424e+01 -4.245175e-01 -4.704398e-02 1.672970e+01 -> Total dipole moment: 16 6.609956e+00 -2.298042e-01 -1.673850e-02 6.613971e+00 1.680084e+01 -5.841040e-01 -4.254504e-02 1.681104e+01 -> Total dipole moment: 17 6.698904e+00 -4.467759e-01 -1.205729e-02 6.713797e+00 1.702692e+01 -1.135591e+00 -3.064658e-02 1.706477e+01 -> Total dipole moment: 18 6.582677e+00 -1.529602e-01 -1.808501e-02 6.584478e+00 1.673150e+01 -3.887861e-01 -4.596753e-02 1.673608e+01 -> Total dipole moment: 19 6.624655e+00 -2.796535e-01 -1.573716e-02 6.630574e+00 1.683820e+01 -7.108085e-01 -3.999987e-02 1.685324e+01 -> Total dipole moment: 20 6.555949e+00 -8.140760e-02 -1.942822e-02 6.556483e+00 1.666356e+01 -2.069175e-01 -4.938163e-02 1.666492e+01 -> Total dipole moment: 21 6.437676e+00 1.443951e-01 -2.502403e-02 6.439343e+00 1.636294e+01 3.670158e-01 -6.360475e-02 1.636718e+01 -> Total dipole moment: 22 6.376330e+00 -2.157891e-01 -2.853320e-02 6.380044e+00 1.620702e+01 -5.484813e-01 -7.252418e-02 1.621646e+01 -> Total dipole moment: 23 6.332602e+00 -6.794507e-01 -1.073191e-02 6.368957e+00 1.609587e+01 -1.726992e+00 -2.727781e-02 1.618828e+01 -> Total dipole moment: 24 6.573280e+00 -1.649938e-01 -1.852552e-02 6.575376e+00 1.670761e+01 -4.193724e-01 -4.708718e-02 1.671294e+01 -> Total dipole moment: 25 6.239058e+00 7.782963e-01 -1.712676e-02 6.287438e+00 1.585811e+01 1.978232e+00 -4.353189e-02 1.598108e+01 -> Total dipole moment: 26 6.113905e+00 -2.242259e-01 -3.620503e-02 6.118122e+00 1.554000e+01 -5.699256e-01 -9.202402e-02 1.555072e+01 -> Total dipole moment: 27 6.491567e+00 -2.011297e-01 -2.075113e-02 6.494715e+00 1.649992e+01 -5.112209e-01 -5.274412e-02 1.650792e+01 -> Total dipole moment: 28 6.513034e+00 -1.923407e-01 -1.888107e-02 6.515901e+00 1.655449e+01 -4.888815e-01 -4.799089e-02 1.656177e+01 -> Total dipole moment: 29 6.569714e+00 -1.683782e-01 -1.842093e-02 6.571897e+00 1.669855e+01 -4.279747e-01 -4.682135e-02 1.670410e+01 -> Total dipole moment: 30 6.573478e+00 -1.664016e-01 -1.832114e-02 6.575609e+00 1.670812e+01 -4.229509e-01 -4.656771e-02 1.671354e+01 -> Total dipole moment: 31 5.543120e+00 -5.473151e-01 -4.458373e-02 5.570253e+00 1.408921e+01 -1.391136e+00 -1.133206e-01 1.415817e+01 -> Total dipole moment: 32 5.878848e+00 -6.364638e-01 -9.338914e-03 5.913208e+00 1.494254e+01 -1.617730e+00 -2.373716e-02 1.502988e+01 -> Total dipole moment: 33 5.720793e+00 7.597012e-01 -1.569786e-02 5.771037e+00 1.454081e+01 1.930968e+00 -3.989998e-02 1.466852e+01 -> Total dipole moment: 34 5.221447e+00 -6.302309e-01 -4.741907e-02 5.259558e+00 1.327160e+01 -1.601888e+00 -1.205273e-01 1.336847e+01 -> Total dipole moment: 35 5.228985e+00 -6.305490e-01 -4.718079e-02 5.267078e+00 1.329076e+01 -1.602696e+00 -1.199216e-01 1.338758e+01 -> Total dipole moment: 36 5.614339e+00 -6.646509e-01 -7.119663e-03 5.653549e+00 1.427023e+01 -1.689375e+00 -1.809638e-02 1.436989e+01 -> Total dipole moment: 37 5.621765e+00 -6.670393e-01 -6.094631e-03 5.661203e+00 1.428910e+01 -1.695445e+00 -1.549101e-02 1.438935e+01 -> Total dipole moment: 38 5.470257e+00 8.640929e-01 -1.304126e-02 5.538099e+00 1.390401e+01 2.196306e+00 -3.314759e-02 1.407645e+01 -> Total dipole moment: 39 5.479058e+00 8.643668e-01 -1.280751e-02 5.546834e+00 1.392638e+01 2.197002e+00 -3.255344e-02 1.409865e+01 -> Total dipole moment: 40 5.926871e+00 -5.818639e-01 -4.439246e-02 5.955530e+00 1.506461e+01 -1.478951e+00 -1.128344e-01 1.513745e+01 -> Total dipole moment: 41 6.233730e+00 -6.587105e-01 -7.423534e-03 6.268440e+00 1.584456e+01 -1.674275e+00 -1.886875e-02 1.593279e+01 -> Total dipole moment: 42 6.099773e+00 7.500411e-01 -1.466299e-02 6.145731e+00 1.550408e+01 1.906415e+00 -3.726960e-02 1.562089e+01 -> Total dipole moment: 43 7.152893e+00 -1.633942e-01 -9.421386e-03 7.154765e+00 1.818084e+01 -4.153066e-01 -2.394678e-02 1.818560e+01 -> Total dipole moment: 44 7.311820e+00 -1.826880e-01 -2.435644e-02 7.314142e+00 1.858480e+01 -4.643465e-01 -6.190791e-02 1.859070e+01 -> Total dipole moment: 45 7.313773e+00 -1.883132e-01 -1.584769e-02 7.316214e+00 1.858976e+01 -4.786445e-01 -4.028082e-02 1.859596e+01 -> Total dipole moment: 46 5.179861e+00 -3.322471e-01 -6.088833e-02 5.190863e+00 1.316590e+01 -8.444880e-01 -1.547627e-01 1.319386e+01 -> Total dipole moment: 47 5.576244e+00 -6.378701e-01 -4.756377e-02 5.612810e+00 1.417340e+01 -1.621304e+00 -1.208951e-01 1.426634e+01 -> Total dipole moment: 48 5.967746e+00 -6.772610e-01 -6.926438e-03 6.006058e+00 1.516850e+01 -1.721426e+00 -1.760525e-02 1.526588e+01 -> Total dipole moment: 49 5.826227e+00 8.513377e-01 -1.336217e-02 5.888113e+00 1.480879e+01 2.163885e+00 -3.396325e-02 1.496609e+01 +> Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 +> Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 +> Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 +> Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 +> Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 +> Total dipole moment: 5 7.682049e+00 -1.968252e-01 -2.735808e-02 7.684618e+00 1.952582e+01 -5.002798e-01 -6.953732e-02 1.953236e+01 +> Total dipole moment: 6 7.678359e+00 -2.013037e-01 -2.055541e-02 7.681025e+00 1.951645e+01 -5.116632e-01 -5.224665e-02 1.952322e+01 +> Total dipole moment: 7 6.578724e+00 -1.645675e-01 -1.818873e-02 6.580807e+00 1.672145e+01 -4.182889e-01 -4.623116e-02 1.672675e+01 +> Total dipole moment: 8 6.588458e+00 -1.649083e-01 -1.815071e-02 6.590547e+00 1.674619e+01 -4.191551e-01 -4.613451e-02 1.675150e+01 +> Total dipole moment: 9 6.574122e+00 -1.678358e-01 -1.844442e-02 6.576290e+00 1.670975e+01 -4.265962e-01 -4.688106e-02 1.671527e+01 +> Total dipole moment: 10 6.580192e+00 -1.646076e-01 -1.820695e-02 6.582276e+00 1.672518e+01 -4.183909e-01 -4.627747e-02 1.673048e+01 +> Total dipole moment: 11 6.580460e+00 -1.646166e-01 -1.819199e-02 6.582544e+00 1.672586e+01 -4.184137e-01 -4.623945e-02 1.673116e+01 +> Total dipole moment: 12 6.549985e+00 -1.717754e-01 -1.937394e-02 6.552266e+00 1.664841e+01 -4.366097e-01 -4.924364e-02 1.665420e+01 +> Total dipole moment: 13 6.484754e+00 -5.520564e-01 -4.255108e-02 6.508350e+00 1.648260e+01 -1.403188e+00 -1.081541e-01 1.654258e+01 +> Total dipole moment: 14 6.578230e+00 -1.658204e-01 -1.827033e-02 6.580345e+00 1.672020e+01 -4.214734e-01 -4.643856e-02 1.672557e+01 +> Total dipole moment: 15 6.579822e+00 -1.670180e-01 -1.850912e-02 6.581967e+00 1.672424e+01 -4.245174e-01 -4.704550e-02 1.672970e+01 +> Total dipole moment: 16 6.609957e+00 -2.298050e-01 -1.673939e-02 6.613971e+00 1.680084e+01 -5.841060e-01 -4.254729e-02 1.681104e+01 +> Total dipole moment: 17 6.698903e+00 -4.467752e-01 -1.205912e-02 6.713796e+00 1.702692e+01 -1.135590e+00 -3.065122e-02 1.706477e+01 +> Total dipole moment: 18 6.582677e+00 -1.529607e-01 -1.808563e-02 6.584479e+00 1.673150e+01 -3.887875e-01 -4.596910e-02 1.673608e+01 +> Total dipole moment: 19 6.624654e+00 -2.796519e-01 -1.573833e-02 6.630573e+00 1.683819e+01 -7.108042e-01 -4.000286e-02 1.685324e+01 +> Total dipole moment: 20 6.555950e+00 -8.141039e-02 -1.942869e-02 6.556485e+00 1.666357e+01 -2.069246e-01 -4.938280e-02 1.666492e+01 +> Total dipole moment: 21 6.437675e+00 1.443970e-01 -2.502410e-02 6.439343e+00 1.636294e+01 3.670206e-01 -6.360494e-02 1.636718e+01 +> Total dipole moment: 22 6.376330e+00 -2.157890e-01 -2.853334e-02 6.380044e+00 1.620702e+01 -5.484811e-01 -7.252452e-02 1.621646e+01 +> Total dipole moment: 23 6.332602e+00 -6.794505e-01 -1.073494e-02 6.368957e+00 1.609587e+01 -1.726991e+00 -2.728550e-02 1.618828e+01 +> Total dipole moment: 24 6.573280e+00 -1.649938e-01 -1.852614e-02 6.575376e+00 1.670761e+01 -4.193725e-01 -4.708877e-02 1.671294e+01 +> Total dipole moment: 25 6.239057e+00 7.782967e-01 -1.712717e-02 6.287438e+00 1.585811e+01 1.978233e+00 -4.353293e-02 1.598108e+01 +> Total dipole moment: 26 6.113904e+00 -2.242258e-01 -3.620522e-02 6.118122e+00 1.554000e+01 -5.699253e-01 -9.202450e-02 1.555072e+01 +> Total dipole moment: 27 6.491567e+00 -2.011298e-01 -2.075161e-02 6.494715e+00 1.649992e+01 -5.112210e-01 -5.274535e-02 1.650792e+01 +> Total dipole moment: 28 6.513034e+00 -1.923408e-01 -1.888181e-02 6.515901e+00 1.655449e+01 -4.888815e-01 -4.799279e-02 1.656177e+01 +> Total dipole moment: 29 6.569714e+00 -1.683781e-01 -1.842154e-02 6.571898e+00 1.669855e+01 -4.279746e-01 -4.682289e-02 1.670410e+01 +> Total dipole moment: 30 6.573478e+00 -1.664017e-01 -1.832177e-02 6.575609e+00 1.670812e+01 -4.229509e-01 -4.656929e-02 1.671354e+01 +> Total dipole moment: 31 5.543120e+00 -5.473153e-01 -4.458300e-02 5.570253e+00 1.408921e+01 -1.391137e+00 -1.133187e-01 1.415817e+01 +> Total dipole moment: 32 5.878848e+00 -6.364639e-01 -9.341554e-03 5.913208e+00 1.494255e+01 -1.617730e+00 -2.374387e-02 1.502988e+01 +> Total dipole moment: 33 5.720793e+00 7.597013e-01 -1.569805e-02 5.771037e+00 1.454081e+01 1.930968e+00 -3.990046e-02 1.466852e+01 +> Total dipole moment: 34 5.221447e+00 -6.302310e-01 -4.741807e-02 5.259558e+00 1.327160e+01 -1.601888e+00 -1.205247e-01 1.336847e+01 +> Total dipole moment: 35 5.228985e+00 -6.305490e-01 -4.717980e-02 5.267078e+00 1.329076e+01 -1.602696e+00 -1.199191e-01 1.338758e+01 +> Total dipole moment: 36 5.614339e+00 -6.646509e-01 -7.122442e-03 5.653549e+00 1.427023e+01 -1.689374e+00 -1.810344e-02 1.436989e+01 +> Total dipole moment: 37 5.621765e+00 -6.670393e-01 -6.097434e-03 5.661203e+00 1.428911e+01 -1.695445e+00 -1.549813e-02 1.438935e+01 +> Total dipole moment: 38 5.470257e+00 8.640931e-01 -1.304139e-02 5.538099e+00 1.390401e+01 2.196306e+00 -3.314793e-02 1.407645e+01 +> Total dipole moment: 39 5.479058e+00 8.643670e-01 -1.280765e-02 5.546834e+00 1.392638e+01 2.197002e+00 -3.255381e-02 1.409865e+01 +> Total dipole moment: 40 5.926872e+00 -5.818640e-01 -4.439164e-02 5.955530e+00 1.506461e+01 -1.478951e+00 -1.128323e-01 1.513745e+01 +> Total dipole moment: 41 6.233730e+00 -6.587105e-01 -7.426256e-03 6.268440e+00 1.584456e+01 -1.674275e+00 -1.887566e-02 1.593279e+01 +> Total dipole moment: 42 6.099773e+00 7.500414e-01 -1.466312e-02 6.145730e+00 1.550408e+01 1.906415e+00 -3.726993e-02 1.562089e+01 +> Total dipole moment: 43 7.152893e+00 -1.633942e-01 -9.421811e-03 7.154765e+00 1.818084e+01 -4.153067e-01 -2.394786e-02 1.818560e+01 +> Total dipole moment: 44 7.311820e+00 -1.826880e-01 -2.435714e-02 7.314142e+00 1.858480e+01 -4.643466e-01 -6.190970e-02 1.859070e+01 +> Total dipole moment: 45 7.313773e+00 -1.883132e-01 -1.584831e-02 7.316214e+00 1.858976e+01 -4.786445e-01 -4.028240e-02 1.859596e+01 +> Total dipole moment: 46 5.179861e+00 -3.322471e-01 -6.089000e-02 5.190863e+00 1.316590e+01 -8.444881e-01 -1.547670e-01 1.319386e+01 +> Total dipole moment: 47 5.576244e+00 -6.378702e-01 -4.756279e-02 5.612810e+00 1.417340e+01 -1.621305e+00 -1.208926e-01 1.426634e+01 +> Total dipole moment: 48 5.967747e+00 -6.772609e-01 -6.929240e-03 6.006058e+00 1.516850e+01 -1.721426e+00 -1.761238e-02 1.526588e+01 +> Total dipole moment: 49 5.826227e+00 8.513379e-01 -1.336231e-02 5.888113e+00 1.480879e+01 2.163886e+00 -3.396361e-02 1.496609e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 @@ -61530,56 +61597,56 @@ < Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01 < Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 < Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 -> Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050374e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029503e-02 1.679687e+01 -> Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050365e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029500e-02 1.679687e+01 -> Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.045383e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028234e-02 1.679891e+01 -> Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054169e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030467e-02 1.679832e+01 -> Electronic dipole moment: 4 7.543481e+00 -1.570370e-01 1.825070e-03 7.545116e+00 1.917362e+01 -3.991484e-01 4.638866e-03 1.917778e+01 -> Electronic dipole moment: 5 7.710465e+00 -1.854238e-01 -1.321859e-02 7.712706e+00 1.959805e+01 -4.713003e-01 -3.359830e-02 1.960375e+01 -> Electronic dipole moment: 6 7.706776e+00 -1.899023e-01 -6.416006e-03 7.709118e+00 1.958868e+01 -4.826837e-01 -1.630786e-02 1.959463e+01 -> Electronic dipole moment: 7 6.607141e+00 -1.531659e-01 -4.049635e-03 6.608917e+00 1.679368e+01 -3.893089e-01 -1.029315e-02 1.679820e+01 -> Electronic dipole moment: 8 6.616875e+00 -1.535067e-01 -4.011613e-03 6.618657e+00 1.681842e+01 -3.901752e-01 -1.019650e-02 1.682295e+01 -> Electronic dipole moment: 9 6.602539e+00 -1.564342e-01 -4.305338e-03 6.604393e+00 1.678198e+01 -3.976162e-01 -1.094308e-02 1.678670e+01 -> Electronic dipole moment: 10 6.608609e+00 -1.532060e-01 -4.067855e-03 6.610386e+00 1.679741e+01 -3.894109e-01 -1.033946e-02 1.680193e+01 -> Electronic dipole moment: 11 6.608877e+00 -1.532150e-01 -4.052896e-03 6.610654e+00 1.679809e+01 -3.894337e-01 -1.030144e-02 1.680261e+01 -> Electronic dipole moment: 12 6.578402e+00 -1.603738e-01 -5.234791e-03 6.580359e+00 1.672063e+01 -4.076297e-01 -1.330551e-02 1.672561e+01 -> Electronic dipole moment: 13 6.513171e+00 -5.406547e-01 -2.841336e-02 6.535634e+00 1.655483e+01 -1.374207e+00 -7.221958e-02 1.661193e+01 -> Electronic dipole moment: 14 6.606647e+00 -1.544188e-01 -4.131242e-03 6.608453e+00 1.679243e+01 -3.924935e-01 -1.050057e-02 1.679701e+01 -> Electronic dipole moment: 15 6.608239e+00 -1.556164e-01 -4.370043e-03 6.610072e+00 1.679647e+01 -3.955375e-01 -1.110754e-02 1.680113e+01 -> Electronic dipole moment: 16 6.638373e+00 -2.184026e-01 -2.600025e-03 6.641965e+00 1.687307e+01 -5.551240e-01 -6.608607e-03 1.688220e+01 -> Electronic dipole moment: 17 6.727321e+00 -4.353743e-01 2.081190e-03 6.741394e+00 1.709915e+01 -1.106611e+00 5.289858e-03 1.713492e+01 -> Electronic dipole moment: 18 6.611093e+00 -1.415586e-01 -3.946535e-03 6.612610e+00 1.680373e+01 -3.598061e-01 -1.003109e-02 1.680758e+01 -> Electronic dipole moment: 19 6.653072e+00 -2.682519e-01 -1.598678e-03 6.658478e+00 1.691043e+01 -6.818285e-01 -4.063434e-03 1.692417e+01 -> Electronic dipole moment: 20 6.584366e+00 -7.000600e-02 -5.289745e-03 6.584740e+00 1.673579e+01 -1.779375e-01 -1.344519e-02 1.673674e+01 -> Electronic dipole moment: 21 6.466093e+00 1.557967e-01 -1.088555e-02 6.467978e+00 1.643517e+01 3.959958e-01 -2.766831e-02 1.643996e+01 -> Electronic dipole moment: 22 6.404747e+00 -2.043875e-01 -1.439472e-02 6.408024e+00 1.627925e+01 -5.195013e-01 -3.658775e-02 1.628757e+01 -> Electronic dipole moment: 23 6.361019e+00 -6.680491e-01 3.406564e-03 6.396004e+00 1.616810e+01 -1.698012e+00 8.658625e-03 1.625702e+01 -> Electronic dipole moment: 24 6.601696e+00 -1.535922e-01 -4.387038e-03 6.603484e+00 1.677984e+01 -3.903924e-01 -1.115074e-02 1.678439e+01 -> Electronic dipole moment: 25 6.267475e+00 7.896979e-01 -2.988281e-03 6.317030e+00 1.593033e+01 2.007212e+00 -7.595453e-03 1.605629e+01 -> Electronic dipole moment: 26 6.142321e+00 -2.128243e-01 -2.206655e-02 6.146047e+00 1.561223e+01 -5.409456e-01 -5.608758e-02 1.562170e+01 -> Electronic dipole moment: 27 6.519984e+00 -1.897281e-01 -6.612652e-03 6.522747e+00 1.657215e+01 -4.822409e-01 -1.680769e-02 1.657917e+01 -> Electronic dipole moment: 28 6.541451e+00 -1.809391e-01 -4.742587e-03 6.543955e+00 1.662671e+01 -4.599015e-01 -1.205446e-02 1.663308e+01 -> Electronic dipole moment: 29 6.598131e+00 -1.569766e-01 -4.282455e-03 6.600000e+00 1.677078e+01 -3.989948e-01 -1.088492e-02 1.677553e+01 -> Electronic dipole moment: 30 6.601895e+00 -1.550000e-01 -4.182664e-03 6.603716e+00 1.678035e+01 -3.939709e-01 -1.063127e-02 1.678497e+01 -> Electronic dipole moment: 31 5.571537e+00 -5.359135e-01 -3.044525e-02 5.597334e+00 1.416144e+01 -1.362157e+00 -7.738413e-02 1.422701e+01 -> Electronic dipole moment: 32 5.907265e+00 -6.250622e-01 4.799565e-03 5.940245e+00 1.501477e+01 -1.588750e+00 1.219928e-02 1.509860e+01 -> Electronic dipole moment: 33 5.749210e+00 7.711028e-01 -1.559377e-03 5.800691e+00 1.461304e+01 1.959948e+00 -3.963541e-03 1.474389e+01 -> Electronic dipole moment: 34 5.249864e+00 -6.188293e-01 -3.328059e-02 5.286315e+00 1.334383e+01 -1.572908e+00 -8.459084e-02 1.343648e+01 -> Electronic dipole moment: 35 5.257402e+00 -6.191474e-01 -3.304231e-02 5.293837e+00 1.336299e+01 -1.573716e+00 -8.398519e-02 1.345560e+01 -> Electronic dipole moment: 36 5.642756e+00 -6.532493e-01 7.018816e-03 5.680447e+00 1.434246e+01 -1.660395e+00 1.784005e-02 1.443826e+01 -> Electronic dipole moment: 37 5.650182e+00 -6.556377e-01 8.043848e-03 5.688100e+00 1.436133e+01 -1.666465e+00 2.044543e-02 1.445771e+01 -> Electronic dipole moment: 38 5.498674e+00 8.754945e-01 1.097218e-03 5.567935e+00 1.397624e+01 2.225286e+00 2.788850e-03 1.415228e+01 -> Electronic dipole moment: 39 5.507475e+00 8.757684e-01 1.330973e-03 5.576670e+00 1.399861e+01 2.225982e+00 3.382997e-03 1.417448e+01 -> Electronic dipole moment: 40 5.955288e+00 -5.704623e-01 -3.025398e-02 5.982625e+00 1.513684e+01 -1.449971e+00 -7.689796e-02 1.520632e+01 -> Electronic dipole moment: 41 6.262147e+00 -6.473089e-01 6.714945e-03 6.295517e+00 1.591679e+01 -1.645295e+00 1.706769e-02 1.600161e+01 -> Electronic dipole moment: 42 6.128190e+00 7.614427e-01 -5.245078e-04 6.175314e+00 1.557631e+01 1.935395e+00 -1.333166e-03 1.569609e+01 -> Electronic dipole moment: 43 7.181310e+00 -1.519926e-01 4.717093e-03 7.182920e+00 1.825307e+01 -3.863266e-01 1.198966e-02 1.825716e+01 -> Electronic dipole moment: 44 7.340237e+00 -1.712864e-01 -1.021796e-02 7.342242e+00 1.865702e+01 -4.353666e-01 -2.597148e-02 1.866212e+01 -> Electronic dipole moment: 45 7.342190e+00 -1.769116e-01 -1.709213e-03 7.344321e+00 1.866199e+01 -4.496645e-01 -4.344387e-03 1.866741e+01 -> Electronic dipole moment: 46 5.208278e+00 -3.208455e-01 -4.674985e-02 5.218361e+00 1.323813e+01 -8.155080e-01 -1.188263e-01 1.326375e+01 -> Electronic dipole moment: 47 5.604660e+00 -6.264685e-01 -3.342529e-02 5.639663e+00 1.424563e+01 -1.592324e+00 -8.495864e-02 1.433460e+01 -> Electronic dipole moment: 48 5.996163e+00 -6.658594e-01 7.212041e-03 6.033025e+00 1.524073e+01 -1.692446e+00 1.833118e-02 1.533442e+01 -> Electronic dipole moment: 49 5.854644e+00 8.627393e-01 7.763106e-04 5.917869e+00 1.488102e+01 2.192865e+00 1.973185e-03 1.504173e+01 +> Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 +> Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 +> Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 +> Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 +> Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 +> Electronic dipole moment: 5 7.710465e+00 -1.854236e-01 -1.321960e-02 7.712706e+00 1.959805e+01 -4.712998e-01 -3.360088e-02 1.960375e+01 +> Electronic dipole moment: 6 7.706776e+00 -1.899021e-01 -6.416929e-03 7.709118e+00 1.958868e+01 -4.826832e-01 -1.631021e-02 1.959463e+01 +> Electronic dipole moment: 7 6.607141e+00 -1.531659e-01 -4.050254e-03 6.608917e+00 1.679368e+01 -3.893089e-01 -1.029472e-02 1.679820e+01 +> Electronic dipole moment: 8 6.616875e+00 -1.535067e-01 -4.012232e-03 6.618657e+00 1.681842e+01 -3.901752e-01 -1.019808e-02 1.682295e+01 +> Electronic dipole moment: 9 6.602539e+00 -1.564342e-01 -4.305946e-03 6.604393e+00 1.678198e+01 -3.976162e-01 -1.094463e-02 1.678670e+01 +> Electronic dipole moment: 10 6.608609e+00 -1.532060e-01 -4.068475e-03 6.610386e+00 1.679741e+01 -3.894109e-01 -1.034103e-02 1.680193e+01 +> Electronic dipole moment: 11 6.608877e+00 -1.532150e-01 -4.053515e-03 6.610654e+00 1.679809e+01 -3.894337e-01 -1.030301e-02 1.680261e+01 +> Electronic dipole moment: 12 6.578402e+00 -1.603738e-01 -5.235458e-03 6.580359e+00 1.672063e+01 -4.076297e-01 -1.330721e-02 1.672561e+01 +> Electronic dipole moment: 13 6.513171e+00 -5.406548e-01 -2.841260e-02 6.535634e+00 1.655483e+01 -1.374208e+00 -7.221764e-02 1.661193e+01 +> Electronic dipole moment: 14 6.606647e+00 -1.544188e-01 -4.131854e-03 6.608453e+00 1.679243e+01 -3.924934e-01 -1.050213e-02 1.679701e+01 +> Electronic dipole moment: 15 6.608239e+00 -1.556164e-01 -4.370641e-03 6.610072e+00 1.679647e+01 -3.955375e-01 -1.110906e-02 1.680113e+01 +> Electronic dipole moment: 16 6.638374e+00 -2.184034e-01 -2.600909e-03 6.641966e+00 1.687307e+01 -5.551261e-01 -6.610852e-03 1.688220e+01 +> Electronic dipole moment: 17 6.727320e+00 -4.353736e-01 2.079362e-03 6.741394e+00 1.709915e+01 -1.106610e+00 5.285211e-03 1.713492e+01 +> Electronic dipole moment: 18 6.611094e+00 -1.415591e-01 -3.947155e-03 6.612611e+00 1.680373e+01 -3.598075e-01 -1.003267e-02 1.680758e+01 +> Electronic dipole moment: 19 6.653071e+00 -2.682503e-01 -1.599853e-03 6.658477e+00 1.691042e+01 -6.818243e-01 -4.066421e-03 1.692416e+01 +> Electronic dipole moment: 20 6.584367e+00 -7.000879e-02 -5.290207e-03 6.584741e+00 1.673580e+01 -1.779446e-01 -1.344637e-02 1.673675e+01 +> Electronic dipole moment: 21 6.466092e+00 1.557986e-01 -1.088562e-02 6.467978e+00 1.643517e+01 3.960005e-01 -2.766850e-02 1.643996e+01 +> Electronic dipole moment: 22 6.404747e+00 -2.043874e-01 -1.439486e-02 6.408024e+00 1.627925e+01 -5.195011e-01 -3.658809e-02 1.628757e+01 +> Electronic dipole moment: 23 6.361019e+00 -6.680489e-01 3.403539e-03 6.396004e+00 1.616810e+01 -1.698011e+00 8.650935e-03 1.625702e+01 +> Electronic dipole moment: 24 6.601697e+00 -1.535922e-01 -4.387665e-03 6.603484e+00 1.677984e+01 -3.903925e-01 -1.115233e-02 1.678439e+01 +> Electronic dipole moment: 25 6.267474e+00 7.896983e-01 -2.988691e-03 6.317030e+00 1.593033e+01 2.007213e+00 -7.596495e-03 1.605629e+01 +> Electronic dipole moment: 26 6.142321e+00 -2.128242e-01 -2.206674e-02 6.146047e+00 1.561223e+01 -5.409453e-01 -5.608806e-02 1.562170e+01 +> Electronic dipole moment: 27 6.519984e+00 -1.897282e-01 -6.613136e-03 6.522747e+00 1.657215e+01 -4.822410e-01 -1.680892e-02 1.657917e+01 +> Electronic dipole moment: 28 6.541451e+00 -1.809392e-01 -4.743335e-03 6.543955e+00 1.662671e+01 -4.599016e-01 -1.205636e-02 1.663308e+01 +> Electronic dipole moment: 29 6.598131e+00 -1.569765e-01 -4.283061e-03 6.600000e+00 1.677078e+01 -3.989946e-01 -1.088646e-02 1.677553e+01 +> Electronic dipole moment: 30 6.601895e+00 -1.550001e-01 -4.183287e-03 6.603716e+00 1.678035e+01 -3.939710e-01 -1.063286e-02 1.678497e+01 +> Electronic dipole moment: 31 5.571537e+00 -5.359137e-01 -3.044452e-02 5.597334e+00 1.416144e+01 -1.362157e+00 -7.738226e-02 1.422701e+01 +> Electronic dipole moment: 32 5.907265e+00 -6.250623e-01 4.796925e-03 5.940245e+00 1.501477e+01 -1.588750e+00 1.219257e-02 1.509860e+01 +> Electronic dipole moment: 33 5.749210e+00 7.711029e-01 -1.559567e-03 5.800691e+00 1.461304e+01 1.959948e+00 -3.964024e-03 1.474389e+01 +> Electronic dipole moment: 34 5.249864e+00 -6.188294e-01 -3.327959e-02 5.286315e+00 1.334383e+01 -1.572908e+00 -8.458830e-02 1.343648e+01 +> Electronic dipole moment: 35 5.257402e+00 -6.191474e-01 -3.304132e-02 5.293837e+00 1.336299e+01 -1.573716e+00 -8.398268e-02 1.345560e+01 +> Electronic dipole moment: 36 5.642756e+00 -6.532493e-01 7.016037e-03 5.680447e+00 1.434246e+01 -1.660394e+00 1.783299e-02 1.443826e+01 +> Electronic dipole moment: 37 5.650182e+00 -6.556377e-01 8.041045e-03 5.688100e+00 1.436133e+01 -1.666465e+00 2.043830e-02 1.445771e+01 +> Electronic dipole moment: 38 5.498674e+00 8.754947e-01 1.097084e-03 5.567935e+00 1.397624e+01 2.225286e+00 2.788510e-03 1.415228e+01 +> Electronic dipole moment: 39 5.507475e+00 8.757686e-01 1.330829e-03 5.576670e+00 1.399861e+01 2.225982e+00 3.382629e-03 1.417448e+01 +> Electronic dipole moment: 40 5.955288e+00 -5.704624e-01 -3.025316e-02 5.982625e+00 1.513684e+01 -1.449971e+00 -7.689587e-02 1.520632e+01 +> Electronic dipole moment: 41 6.262147e+00 -6.473089e-01 6.712222e-03 6.295517e+00 1.591679e+01 -1.645295e+00 1.706077e-02 1.600161e+01 +> Electronic dipole moment: 42 6.128190e+00 7.614430e-01 -5.246374e-04 6.175314e+00 1.557631e+01 1.935395e+00 -1.333496e-03 1.569609e+01 +> Electronic dipole moment: 43 7.181310e+00 -1.519926e-01 4.716667e-03 7.182920e+00 1.825307e+01 -3.863268e-01 1.198858e-02 1.825716e+01 +> Electronic dipole moment: 44 7.340237e+00 -1.712864e-01 -1.021867e-02 7.342242e+00 1.865702e+01 -4.353666e-01 -2.597326e-02 1.866212e+01 +> Electronic dipole moment: 45 7.342190e+00 -1.769116e-01 -1.709834e-03 7.344321e+00 1.866199e+01 -4.496646e-01 -4.345965e-03 1.866741e+01 +> Electronic dipole moment: 46 5.208278e+00 -3.208455e-01 -4.675152e-02 5.218361e+00 1.323813e+01 -8.155081e-01 -1.188305e-01 1.326375e+01 +> Electronic dipole moment: 47 5.604661e+00 -6.264686e-01 -3.342431e-02 5.639663e+00 1.424563e+01 -1.592325e+00 -8.495613e-02 1.433460e+01 +> Electronic dipole moment: 48 5.996163e+00 -6.658593e-01 7.209238e-03 6.033026e+00 1.524073e+01 -1.692446e+00 1.832406e-02 1.533442e+01 +> Electronic dipole moment: 49 5.854644e+00 8.627395e-01 7.761697e-04 5.917869e+00 1.488102e+01 2.192866e+00 1.972827e-03 1.504173e+01 < Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 @@ -61629,65 +61696,65 @@ < Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 < Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 < Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 -> Transition dipole moment: 0 -> 1 -1.442434e-03 2.017698e-05 -3.082559e-06 1.442578e-03 -3.666302e-03 5.128477e-05 -7.835084e-06 3.666669e-03 -> Transition dipole moment: 0 -> 2 -3.358966e-02 4.257747e-04 -3.375703e-04 3.359405e-02 -8.537641e-02 1.082212e-03 -8.580184e-04 8.538758e-02 -> Transition dipole moment: 0 -> 3 -1.071498e-02 -7.746834e-05 -3.330970e-03 1.122106e-02 -2.723476e-02 -1.969049e-04 -8.466482e-03 2.852109e-02 -> Transition dipole moment: 0 -> 4 -1.151610e+00 1.638981e-02 -6.910659e-03 1.151747e+00 -2.927100e+00 4.165876e-02 -1.756515e-02 2.927449e+00 -> Transition dipole moment: 0 -> 5 6.341402e-02 -8.174904e-02 -1.492980e-01 1.816428e-01 1.611824e-01 -2.077854e-01 -3.794776e-01 4.616902e-01 -> Transition dipole moment: 0 -> 6 6.494086e-02 -1.558908e-01 7.188526e-02 1.835395e-01 1.650632e-01 -3.962350e-01 1.827141e-01 4.665110e-01 -> Transition dipole moment: 0 -> 7 -2.963586e-02 6.356902e-04 -1.678155e-03 2.969014e-02 -7.532685e-02 1.615764e-03 -4.265445e-03 7.546482e-02 -> Transition dipole moment: 0 -> 8 -1.293984e-01 2.879675e-04 6.551763e-04 1.294003e-01 -3.288979e-01 7.319404e-04 1.665292e-03 3.289029e-01 -> Transition dipole moment: 0 -> 9 6.412226e-02 -1.134840e-04 -9.139681e-04 6.412887e-02 1.629826e-01 -2.884477e-04 -2.323076e-03 1.629994e-01 -> Transition dipole moment: 0 -> 10 1.343169e-03 -1.457068e-03 -8.317032e-03 8.549864e-03 3.413996e-03 -3.703499e-03 -2.113979e-02 2.173159e-02 -> Transition dipole moment: 0 -> 11 6.029656e-03 -6.154238e-03 2.189285e-03 8.889565e-03 1.532586e-02 -1.564252e-02 5.564608e-03 2.259503e-02 -> Transition dipole moment: 0 -> 12 -1.145436e-03 -2.464795e-03 -3.773343e-02 3.783119e-02 -2.911408e-03 -6.264886e-03 -9.590882e-02 9.615731e-02 -> Transition dipole moment: 0 -> 13 1.558089e-01 6.443979e-01 -2.876553e-02 6.635906e-01 3.960268e-01 1.637896e+00 -7.311470e-02 1.686679e+00 -> Transition dipole moment: 0 -> 14 2.816567e-03 4.229479e-02 -7.657267e-03 4.307454e-02 7.159000e-03 1.075027e-01 -1.946284e-02 1.094846e-01 -> Transition dipole moment: 0 -> 15 -9.946031e-03 1.000610e-01 -1.371129e-03 1.005635e-01 -2.528029e-02 2.543299e-01 -3.485064e-03 2.556070e-01 -> Transition dipole moment: 0 -> 16 2.952685e-02 -2.367693e-02 1.056434e-01 1.122183e-01 7.504978e-02 -6.018077e-02 2.685187e-01 2.852306e-01 -> Transition dipole moment: 0 -> 17 -4.075438e-02 1.413568e-02 2.173801e-01 2.216187e-01 -1.035873e-01 3.592932e-02 5.525252e-01 5.632986e-01 -> Transition dipole moment: 0 -> 18 5.821282e-02 -5.196384e-02 3.822427e-02 8.689113e-02 1.479623e-01 -1.320789e-01 9.715643e-02 2.208553e-01 -> Transition dipole moment: 0 -> 19 3.537710e-02 -4.275615e-02 1.251606e-01 1.369117e-01 8.991964e-02 -1.086753e-01 3.181266e-01 3.479948e-01 -> Transition dipole moment: 0 -> 20 -9.719112e-02 1.165895e-01 4.099758e-02 1.572261e-01 -2.470352e-01 2.963411e-01 1.042055e-01 3.996289e-01 -> Transition dipole moment: 0 -> 21 -1.862100e-01 2.523706e-01 8.978315e-03 3.137606e-01 -4.732988e-01 6.414621e-01 2.282060e-02 7.975000e-01 -> Transition dipole moment: 0 -> 22 3.963421e-01 -6.545953e-02 -6.820524e-03 4.017692e-01 1.007401e+00 -1.663816e-01 -1.733605e-02 1.021196e+00 -> Transition dipole moment: 0 -> 23 -9.221225e-03 8.966150e-05 1.465281e-01 1.468180e-01 -2.343802e-02 2.278969e-04 3.724373e-01 3.731741e-01 -> Transition dipole moment: 0 -> 24 1.534307e-02 -1.196562e-03 -2.070286e-02 2.579632e-02 3.899820e-02 -3.041357e-03 -5.262144e-02 6.556772e-02 -> Transition dipole moment: 0 -> 25 4.822498e-02 -7.748129e-02 -6.955968e-03 9.152806e-02 1.225757e-01 -1.969378e-01 -1.768031e-02 2.326412e-01 -> Transition dipole moment: 0 -> 26 2.340214e-01 -1.047856e-01 -7.944515e-03 2.565329e-01 5.948232e-01 -2.663385e-01 -2.019295e-02 6.520418e-01 -> Transition dipole moment: 0 -> 27 7.433596e-02 1.669748e-02 1.294792e-03 7.619919e-02 1.889432e-01 4.244078e-02 3.291034e-03 1.936791e-01 -> Transition dipole moment: 0 -> 28 3.442300e-03 -3.126643e-03 -8.604648e-02 8.617205e-02 8.749455e-03 -7.947134e-03 -2.187084e-01 2.190276e-01 -> Transition dipole moment: 0 -> 29 2.098375e-02 3.335450e-03 7.325502e-03 2.247456e-02 5.333538e-02 8.477870e-03 1.861957e-02 5.712465e-02 -> Transition dipole moment: 0 -> 30 1.281225e-02 -4.552337e-04 -1.682027e-02 2.114905e-02 3.256550e-02 -1.157089e-03 -4.275287e-02 5.375554e-02 -> Transition dipole moment: 0 -> 31 2.999572e-01 -7.028463e-03 4.783975e-03 3.000777e-01 7.624154e-01 -1.786457e-02 1.215965e-02 7.627216e-01 -> Transition dipole moment: 0 -> 32 -5.731039e-03 -2.507307e-04 8.289729e-02 8.309553e-02 -1.456685e-02 -6.372939e-04 2.107039e-01 2.112078e-01 -> Transition dipole moment: 0 -> 33 8.909957e-02 -6.727495e-02 -1.666555e-03 1.116576e-01 2.264686e-01 -1.709959e-01 -4.235961e-03 2.838055e-01 -> Transition dipole moment: 0 -> 34 -1.007994e-04 4.747368e-03 -1.219054e-01 1.219979e-01 -2.562067e-04 1.206661e-02 -3.098527e-01 3.100877e-01 -> Transition dipole moment: 0 -> 35 1.885464e-02 3.620261e-02 2.198577e-02 4.636270e-02 4.792372e-02 9.201786e-02 5.588225e-02 1.178423e-01 -> Transition dipole moment: 0 -> 36 -6.674163e-02 -2.832570e-02 4.692780e-03 7.265544e-02 -1.696403e-01 -7.199677e-02 1.192786e-02 1.846717e-01 -> Transition dipole moment: 0 -> 37 1.810994e-02 7.036476e-03 1.404141e-02 2.397171e-02 4.603087e-02 1.788494e-02 3.568972e-02 6.093003e-02 -> Transition dipole moment: 0 -> 38 6.300007e-03 -3.334757e-03 4.940082e-04 7.145260e-03 1.601302e-02 -8.476109e-03 1.255644e-03 1.816144e-02 -> Transition dipole moment: 0 -> 39 -2.978959e-02 1.954629e-02 4.594122e-04 3.563269e-02 -7.571761e-02 4.968172e-02 1.167710e-03 9.056927e-02 -> Transition dipole moment: 0 -> 40 -6.360084e-01 -5.180532e-02 6.484006e-03 6.381478e-01 -1.616573e+00 -1.316760e-01 1.648070e-02 1.622010e+00 -> Transition dipole moment: 0 -> 41 1.757844e-02 8.585773e-04 -1.940159e-01 1.948125e-01 4.467995e-02 2.182286e-03 -4.931393e-01 4.951641e-01 -> Transition dipole moment: 0 -> 42 -2.915245e-01 2.813890e-01 1.139769e-03 4.051760e-01 -7.409814e-01 7.152197e-01 2.897004e-03 1.029855e+00 -> Transition dipole moment: 0 -> 43 4.113613e-01 -1.232599e-02 -3.958763e-03 4.115649e-01 1.045576e+00 -3.132954e-02 -1.006217e-02 1.046094e+00 -> Transition dipole moment: 0 -> 44 -3.643491e-03 2.367042e-02 1.535784e-01 1.554345e-01 -9.260832e-03 6.016423e-02 3.903574e-01 3.950752e-01 -> Transition dipole moment: 0 -> 45 -1.203314e-02 1.530970e-01 -3.511339e-02 1.575324e-01 -3.058519e-02 3.891339e-01 -8.924934e-02 4.004074e-01 -> Transition dipole moment: 0 -> 46 1.341734e-02 1.546782e-02 5.063175e-01 5.067314e-01 3.410349e-02 3.931529e-02 1.286931e+00 1.287983e+00 -> Transition dipole moment: 0 -> 47 -4.214643e-01 -4.530092e-02 2.395889e-03 4.238986e-01 -1.071256e+00 -1.151435e-01 6.089744e-03 1.077443e+00 -> Transition dipole moment: 0 -> 48 1.140057e-02 7.885256e-04 -1.455954e-01 1.460432e-01 2.897736e-02 2.004233e-03 -3.700667e-01 3.712049e-01 -> Transition dipole moment: 0 -> 49 -1.437587e-01 2.066633e-01 -1.286454e-03 2.517497e-01 -3.653983e-01 5.252857e-01 -3.269840e-03 6.398841e-01 +> Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 +> Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 +> Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 +> Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 +> Transition dipole moment: 0 -> 5 6.341409e-02 -8.174852e-02 -1.492982e-01 1.816428e-01 1.611826e-01 -2.077841e-01 -3.794782e-01 4.616901e-01 +> Transition dipole moment: 0 -> 6 6.493982e-02 -1.558910e-01 7.188480e-02 1.835391e-01 1.650606e-01 -3.962356e-01 1.827130e-01 4.665101e-01 +> Transition dipole moment: 0 -> 7 -2.963578e-02 6.356881e-04 -1.678099e-03 2.969006e-02 -7.532665e-02 1.615758e-03 -4.265304e-03 7.546461e-02 +> Transition dipole moment: 0 -> 8 -1.293984e-01 2.879779e-04 6.552311e-04 1.294003e-01 -3.288979e-01 7.319670e-04 1.665432e-03 3.289029e-01 +> Transition dipole moment: 0 -> 9 6.412225e-02 -1.133933e-04 -9.140405e-04 6.412886e-02 1.629825e-01 -2.882170e-04 -2.323260e-03 1.629993e-01 +> Transition dipole moment: 0 -> 10 1.343166e-03 -1.457066e-03 -8.317034e-03 8.549865e-03 3.413989e-03 -3.703493e-03 -2.113980e-02 2.173159e-02 +> Transition dipole moment: 0 -> 11 6.029728e-03 -6.154258e-03 2.189294e-03 8.889630e-03 1.532604e-02 -1.564257e-02 5.564631e-03 2.259519e-02 +> Transition dipole moment: 0 -> 12 -1.145503e-03 -2.464674e-03 -3.773336e-02 3.783112e-02 -2.911579e-03 -6.264577e-03 -9.590866e-02 9.615713e-02 +> Transition dipole moment: 0 -> 13 1.558091e-01 6.443978e-01 -2.876423e-02 6.635905e-01 3.960273e-01 1.637896e+00 -7.311140e-02 1.686679e+00 +> Transition dipole moment: 0 -> 14 2.816735e-03 4.229402e-02 -7.657155e-03 4.307377e-02 7.159427e-03 1.075007e-01 -1.946255e-02 1.094826e-01 +> Transition dipole moment: 0 -> 15 -9.946058e-03 1.000613e-01 -1.370935e-03 1.005637e-01 -2.528036e-02 2.543305e-01 -3.484571e-03 2.556076e-01 +> Transition dipole moment: 0 -> 16 2.952735e-02 -2.367729e-02 1.056441e-01 1.122193e-01 7.505104e-02 -6.018168e-02 2.685207e-01 2.852330e-01 +> Transition dipole moment: 0 -> 17 -4.075298e-02 1.413457e-02 2.173798e-01 2.216180e-01 -1.035838e-01 3.592649e-02 5.525244e-01 5.632970e-01 +> Transition dipole moment: 0 -> 18 5.821437e-02 -5.196535e-02 3.822711e-02 8.689432e-02 1.479662e-01 -1.320828e-01 9.716364e-02 2.208634e-01 +> Transition dipole moment: 0 -> 19 3.537617e-02 -4.275534e-02 1.251596e-01 1.369103e-01 8.991729e-02 -1.086732e-01 3.181241e-01 3.479913e-01 +> Transition dipole moment: 0 -> 20 -9.718991e-02 1.165879e-01 4.099811e-02 1.572242e-01 -2.470321e-01 2.963369e-01 1.042068e-01 3.996242e-01 +> Transition dipole moment: 0 -> 21 -1.862108e-01 2.523713e-01 8.979232e-03 3.137616e-01 -4.733007e-01 6.414640e-01 2.282294e-02 7.975027e-01 +> Transition dipole moment: 0 -> 22 3.963421e-01 -6.545968e-02 -6.821095e-03 4.017693e-01 1.007401e+00 -1.663819e-01 -1.733750e-02 1.021196e+00 +> Transition dipole moment: 0 -> 23 -9.221310e-03 8.957585e-05 1.465281e-01 1.468180e-01 -2.343824e-02 2.276791e-04 3.724372e-01 3.731741e-01 +> Transition dipole moment: 0 -> 24 1.534289e-02 -1.196697e-03 -2.070286e-02 2.579622e-02 3.899775e-02 -3.041701e-03 -5.262143e-02 6.556746e-02 +> Transition dipole moment: 0 -> 25 4.822504e-02 -7.748127e-02 -6.955876e-03 9.152806e-02 1.225759e-01 -1.969378e-01 -1.768008e-02 2.326412e-01 +> Transition dipole moment: 0 -> 26 2.340213e-01 -1.047857e-01 -7.944718e-03 2.565329e-01 5.948229e-01 -2.663388e-01 -2.019346e-02 6.520418e-01 +> Transition dipole moment: 0 -> 27 7.433596e-02 1.669751e-02 1.294779e-03 7.619920e-02 1.889432e-01 4.244085e-02 3.291002e-03 1.936791e-01 +> Transition dipole moment: 0 -> 28 3.441961e-03 -3.126426e-03 -8.604648e-02 8.617203e-02 8.748595e-03 -7.946585e-03 -2.187084e-01 2.190275e-01 +> Transition dipole moment: 0 -> 29 2.098357e-02 3.335414e-03 7.325580e-03 2.247441e-02 5.333492e-02 8.477780e-03 1.861977e-02 5.712427e-02 +> Transition dipole moment: 0 -> 30 1.281245e-02 -4.551552e-04 -1.682023e-02 2.114914e-02 3.256601e-02 -1.156889e-03 -4.275278e-02 5.375577e-02 +> Transition dipole moment: 0 -> 31 2.999572e-01 -7.028543e-03 4.783871e-03 3.000777e-01 7.624153e-01 -1.786478e-02 1.215939e-02 7.627215e-01 +> Transition dipole moment: 0 -> 32 -5.730844e-03 -2.506077e-04 8.289728e-02 8.309552e-02 -1.456636e-02 -6.369813e-04 2.107039e-01 2.112078e-01 +> Transition dipole moment: 0 -> 33 8.909959e-02 -6.727498e-02 -1.666395e-03 1.116577e-01 2.264686e-01 -1.709960e-01 -4.235554e-03 2.838056e-01 +> Transition dipole moment: 0 -> 34 -1.008038e-04 4.747382e-03 -1.219054e-01 1.219979e-01 -2.562176e-04 1.206664e-02 -3.098528e-01 3.100878e-01 +> Transition dipole moment: 0 -> 35 1.885465e-02 3.620259e-02 2.198556e-02 4.636259e-02 4.792375e-02 9.201782e-02 5.588173e-02 1.178420e-01 +> Transition dipole moment: 0 -> 36 -6.674166e-02 -2.832571e-02 4.692669e-03 7.265546e-02 -1.696404e-01 -7.199680e-02 1.192758e-02 1.846718e-01 +> Transition dipole moment: 0 -> 37 1.810983e-02 7.036410e-03 1.404145e-02 2.397163e-02 4.603060e-02 1.788477e-02 3.568981e-02 6.092983e-02 +> Transition dipole moment: 0 -> 38 6.300052e-03 -3.334749e-03 4.940225e-04 7.145296e-03 1.601314e-02 -8.476087e-03 1.255680e-03 1.816154e-02 +> Transition dipole moment: 0 -> 39 -2.978958e-02 1.954629e-02 4.594243e-04 3.563267e-02 -7.571757e-02 4.968172e-02 1.167740e-03 9.056924e-02 +> Transition dipole moment: 0 -> 40 -6.360084e-01 -5.180534e-02 6.484184e-03 6.381478e-01 -1.616573e+00 -1.316761e-01 1.648115e-02 1.622010e+00 +> Transition dipole moment: 0 -> 41 1.757799e-02 8.581019e-04 -1.940159e-01 1.948124e-01 4.467881e-02 2.181078e-03 -4.931393e-01 4.951639e-01 +> Transition dipole moment: 0 -> 42 -2.915245e-01 2.813891e-01 1.139717e-03 4.051760e-01 -7.409814e-01 7.152198e-01 2.896873e-03 1.029855e+00 +> Transition dipole moment: 0 -> 43 4.113613e-01 -1.232583e-02 -3.959205e-03 4.115649e-01 1.045576e+00 -3.132913e-02 -1.006330e-02 1.046094e+00 +> Transition dipole moment: 0 -> 44 -3.643523e-03 2.367024e-02 1.535784e-01 1.554345e-01 -9.260915e-03 6.016377e-02 3.903574e-01 3.950752e-01 +> Transition dipole moment: 0 -> 45 -1.203306e-02 1.530971e-01 -3.511333e-02 1.575324e-01 -3.058499e-02 3.891340e-01 -8.924921e-02 4.004075e-01 +> Transition dipole moment: 0 -> 46 1.341819e-02 1.546688e-02 5.063176e-01 5.067314e-01 3.410564e-02 3.931289e-02 1.286931e+00 1.287983e+00 +> Transition dipole moment: 0 -> 47 -4.214643e-01 -4.530092e-02 2.396049e-03 4.238986e-01 -1.071256e+00 -1.151435e-01 6.090149e-03 1.077443e+00 +> Transition dipole moment: 0 -> 48 1.140039e-02 7.881948e-04 -1.455954e-01 1.460432e-01 2.897691e-02 2.003392e-03 -3.700667e-01 3.712048e-01 +> Transition dipole moment: 0 -> 49 -1.437588e-01 2.066633e-01 -1.286482e-03 2.517498e-01 -3.653984e-01 5.252858e-01 -3.269911e-03 6.398842e-01 < Core kinetic: 6.545398e-06 1.781108e-04 < Core repulsion: 2.185480e+01 5.947040e+02 -> Core kinetic: 8.285730e-03 2.254680e-01 +> Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943717e-07 -5.289165e-06 -> (inc. core rep.): 4.076662e+00 1.109325e+02 +> (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 -> Error: 6.041346e-03 1.643947e-01 +> Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 @@ -61696,14 +61763,14 @@ < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07 -> Atom coordinates: 0 C -1.811139e-05 3.780847e-02 -6.881822e-07 -9.584137e-06 2.000738e-02 -3.641703e-07 +> Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 -> Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881351e-03 -3.507323e-01 1.042007e+00 9.955681e-04 +> Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 -> Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481067e-06 1.860573e+00 -1.041512e+00 -7.837467e-07 +> Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02 @@ -61714,14 +61781,14 @@ < Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03 < Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03 < Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04 -> Atom momenta: 0 C -2.293533e-03 1.773758e-03 -8.687935e-05 -1.911057e-01 1.477961e-01 -7.239107e-03 -> Atom momenta: 1 C 1.401235e-02 -7.136383e-04 -7.562404e-06 1.167561e+00 -5.946297e-02 -6.301274e-04 -> Atom momenta: 2 H -1.474977e-02 1.826361e-02 -8.926057e-05 -1.229006e+00 1.521791e+00 -7.437520e-03 -> Atom momenta: 3 H -1.516547e-02 -9.634887e-03 -1.419647e-02 -1.263643e+00 -8.028143e-01 -1.182902e+00 -> Atom momenta: 4 H -1.542341e-02 -9.980518e-03 1.421816e-02 -1.285135e+00 -8.316136e-01 1.184709e+00 -> Atom momenta: 5 H 1.128419e-02 1.432072e-02 -2.391580e-02 9.402401e-01 1.193255e+00 -1.992752e+00 -> Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996582e-01 1.200374e+00 2.007570e+00 -> Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582529e-05 9.614302e-01 -2.369326e+00 -1.318621e-03 +> Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 +> Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 +> Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 +> Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 +> Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 +> Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 +> Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 +> Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 @@ -61755,11 +61822,11 @@ < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 -> Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817145e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618722e-02 1.675311e+01 +> Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 -> Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040302e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.026943e-02 1.682687e+01 +> Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 -> Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774830e-02 +> Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 @@ -61825,51 +61892,51 @@ < Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11) < Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12) < Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13) -> Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221348e-03 (6 -> 7) -> Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872468e-02 (6 -> 7) -> Excitation energies: 3 -1.800621e-02 -4.899777e-01 2.196998e-02 (6 -> 8) +> Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) +> Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) +> Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) -> Excitation energies: 5 4.188517e-02 1.139763e+00 9.430900e-01 (6 -> 8) +> Excitation energies: 5 4.188517e-02 1.139763e+00 9.430901e-01 (6 -> 8) > Excitation energies: 6 4.296206e-02 1.169067e+00 9.432704e-01 (6 -> 9) -> Excitation energies: 7 8.190254e-02 2.228699e+00 2.233041e-02 (6 -> 7) +> Excitation energies: 7 8.190254e-02 2.228699e+00 2.233034e-02 (6 -> 7) > Excitation energies: 8 8.477052e-02 2.306742e+00 9.583090e-02 (6 -> 7) > Excitation energies: 9 1.541818e-01 4.195534e+00 8.886324e-02 (6 -> 11) > Excitation energies: 10 1.907285e-01 5.190028e+00 3.874807e-02 (6 -> 8) > Excitation energies: 11 1.922928e-01 5.232594e+00 4.036611e-02 (6 -> 9) > Excitation energies: 12 2.037775e-01 5.545113e+00 1.625919e-01 (6 -> 10) -> Excitation energies: 13 2.587354e-01 7.040605e+00 9.190188e-01 (5 -> 11) -> Excitation energies: 14 2.776833e-01 7.556207e+00 5.464030e-02 (5 -> 11) -> Excitation energies: 15 2.806468e-01 7.636850e+00 1.116215e-01 (5 -> 11) -> Excitation energies: 16 2.987350e-01 8.129058e+00 3.064632e-01 (5 -> 12) -> Excitation energies: 17 3.001423e-01 8.167352e+00 6.790483e-01 (5 -> 12) -> Excitation energies: 18 3.008311e-01 8.186096e+00 -1.367877e-01 (5 -> 13) -> Excitation energies: 19 3.011316e-01 8.194275e+00 5.531628e-01 (5 -> 12) -> Excitation energies: 20 3.027021e-01 8.237008e+00 2.638432e-01 (5 -> 13) -> Excitation energies: 21 3.033254e-01 8.253970e+00 6.499805e-01 (5 -> 13) +> Excitation energies: 13 2.587354e-01 7.040605e+00 9.190189e-01 (5 -> 11) +> Excitation energies: 14 2.776833e-01 7.556207e+00 5.463965e-02 (5 -> 11) +> Excitation energies: 15 2.806468e-01 7.636850e+00 1.116218e-01 (5 -> 11) +> Excitation energies: 16 2.987350e-01 8.129058e+00 3.064640e-01 (5 -> 12) +> Excitation energies: 17 3.001423e-01 8.167352e+00 6.790468e-01 (5 -> 12) +> Excitation energies: 18 3.008311e-01 8.186096e+00 -1.367888e-01 (5 -> 13) +> Excitation energies: 19 3.011316e-01 8.194275e+00 5.531631e-01 (5 -> 12) +> Excitation energies: 20 3.027021e-01 8.237008e+00 2.638409e-01 (5 -> 13) +> Excitation energies: 21 3.033254e-01 8.253970e+00 6.499813e-01 (5 -> 13) > Excitation energies: 22 3.392963e-01 9.232795e+00 5.634721e-01 (6 -> 11) > Excitation energies: 23 3.490620e-01 9.498536e+00 9.259561e-01 (6 -> 12) -> Excitation energies: 24 3.626204e-01 9.867483e+00 8.819646e-02 (5 -> 10) -> Excitation energies: 25 3.682419e-01 1.002045e+01 8.805191e-01 (6 -> 13) +> Excitation energies: 24 3.626204e-01 9.867483e+00 8.819644e-02 (5 -> 10) +> Excitation energies: 25 3.682420e-01 1.002045e+01 8.805192e-01 (6 -> 13) > Excitation energies: 26 4.117234e-01 1.120365e+01 6.091024e-01 (6 -> 11) > Excitation energies: 27 4.884778e-01 1.329226e+01 2.624110e-01 (4 -> 11) > Excitation energies: 28 5.311451e-01 1.445331e+01 1.705632e-01 (4 -> 12) -> Excitation energies: 29 5.482503e-01 1.491877e+01 8.304767e-02 (4 -> 11) -> Excitation energies: 30 5.493713e-01 1.494927e+01 4.414617e-02 (4 -> 11) +> Excitation energies: 29 5.482503e-01 1.491877e+01 8.304744e-02 (4 -> 11) +> Excitation energies: 30 5.493713e-01 1.494927e+01 4.414656e-02 (4 -> 11) > Excitation energies: 31 5.600455e-01 1.523973e+01 9.234039e-01 (4 -> 11) > Excitation energies: 32 5.873247e-01 1.598205e+01 9.209842e-01 (4 -> 12) > Excitation energies: 33 6.045400e-01 1.645050e+01 9.244997e-01 (4 -> 13) -> Excitation energies: 34 6.968286e-01 1.896182e+01 7.347166e-01 (3 -> 11) -> Excitation energies: 35 7.021793e-01 1.910743e+01 7.335822e-01 (2 -> 11) -> Excitation energies: 36 7.549625e-01 2.054374e+01 7.946091e-01 (3 -> 12) -> Excitation energies: 37 7.584208e-01 2.063785e+01 7.937148e-01 (2 -> 12) -> Excitation energies: 38 7.720619e-01 2.100904e+01 -7.295113e-01 (3 -> 13) -> Excitation energies: 39 7.776555e-01 2.116125e+01 7.282078e-01 (2 -> 13) +> Excitation energies: 34 6.968286e-01 1.896182e+01 7.347159e-01 (3 -> 11) +> Excitation energies: 35 7.021793e-01 1.910743e+01 7.335815e-01 (2 -> 11) +> Excitation energies: 36 7.549625e-01 2.054374e+01 7.946080e-01 (3 -> 12) +> Excitation energies: 37 7.584208e-01 2.063785e+01 7.937137e-01 (2 -> 12) +> Excitation energies: 38 7.720619e-01 2.100904e+01 -7.295106e-01 (3 -> 13) +> Excitation energies: 39 7.776556e-01 2.116125e+01 7.282071e-01 (2 -> 13) > Excitation energies: 40 8.679405e-01 2.361805e+01 9.342317e-01 (1 -> 11) > Excitation energies: 41 8.919261e-01 2.427074e+01 9.435929e-01 (1 -> 12) > Excitation energies: 42 9.109985e-01 2.478973e+01 9.223389e-01 (1 -> 13) > Excitation energies: 43 9.775377e-01 2.660037e+01 9.743371e-01 (0 -> 7) > Excitation energies: 44 1.007811e+00 2.742414e+01 9.934127e-01 (0 -> 8) -> Excitation energies: 45 1.009436e+00 2.746837e+01 9.940996e-01 (0 -> 9) +> Excitation energies: 45 1.009436e+00 2.746837e+01 9.940995e-01 (0 -> 9) > Excitation energies: 46 1.043609e+00 2.839828e+01 9.849284e-01 (0 -> 10) > Excitation energies: 47 1.381033e+00 3.758013e+01 9.849486e-01 (0 -> 11) > Excitation energies: 48 1.426349e+00 3.881325e+01 9.786347e-01 (0 -> 12) @@ -61924,56 +61991,56 @@ < Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01 < Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01 < Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01 -> Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817145e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618722e-02 1.675311e+01 -> Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817144e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618719e-02 1.675311e+01 -> Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816634e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617425e-02 1.675521e+01 -> Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817575e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619816e-02 1.675471e+01 -> Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229529e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125152e-02 1.914868e+01 -> Total dipole moment: 5 7.694676e+00 -1.972952e-01 -2.729497e-02 7.697253e+00 1.955792e+01 -5.014745e-01 -6.937690e-02 1.956447e+01 -> Total dipole moment: 6 7.690684e+00 -2.016264e-01 -2.055735e-02 7.693354e+00 1.954777e+01 -5.124833e-01 -5.225157e-02 1.955456e+01 -> Total dipole moment: 7 6.589616e+00 -1.649816e-01 -1.817072e-02 6.591706e+00 1.674914e+01 -4.193415e-01 -4.618537e-02 1.675445e+01 -> Total dipole moment: 8 6.599324e+00 -1.653305e-01 -1.813387e-02 6.601420e+00 1.677381e+01 -4.202283e-01 -4.609171e-02 1.677914e+01 -> Total dipole moment: 9 6.584976e+00 -1.682509e-01 -1.842946e-02 6.587151e+00 1.673734e+01 -4.276513e-01 -4.684302e-02 1.674287e+01 -> Total dipole moment: 10 6.591125e+00 -1.650222e-01 -1.818904e-02 6.593215e+00 1.675297e+01 -4.194446e-01 -4.623195e-02 1.675828e+01 -> Total dipole moment: 11 6.591385e+00 -1.650320e-01 -1.817406e-02 6.593476e+00 1.675363e+01 -4.194696e-01 -4.619386e-02 1.675895e+01 -> Total dipole moment: 12 6.560412e+00 -1.722871e-01 -1.937737e-02 6.562702e+00 1.667491e+01 -4.379101e-01 -4.925236e-02 1.668073e+01 -> Total dipole moment: 13 6.492071e+00 -5.531637e-01 -4.291855e-02 6.515737e+00 1.650120e+01 -1.406002e+00 -1.090881e-01 1.656135e+01 -> Total dipole moment: 14 6.589084e+00 -1.662665e-01 -1.825617e-02 6.591206e+00 1.674778e+01 -4.226074e-01 -4.640256e-02 1.675318e+01 -> Total dipole moment: 15 6.590559e+00 -1.675857e-01 -1.850660e-02 6.592715e+00 1.675153e+01 -4.259606e-01 -4.703909e-02 1.675701e+01 -> Total dipole moment: 16 6.613372e+00 -2.140388e-01 -1.704139e-02 6.616856e+00 1.680952e+01 -5.440325e-01 -4.331490e-02 1.681837e+01 -> Total dipole moment: 17 6.697038e+00 -4.202055e-01 -1.247854e-02 6.710219e+00 1.702218e+01 -1.068056e+00 -3.171730e-02 1.705568e+01 -> Total dipole moment: 18 6.592883e+00 -1.560278e-01 -1.808079e-02 6.594754e+00 1.675744e+01 -3.965832e-01 -4.595678e-02 1.676220e+01 -> Total dipole moment: 19 6.651618e+00 -3.254618e-01 -1.470162e-02 6.659591e+00 1.690673e+01 -8.272414e-01 -3.736781e-02 1.692700e+01 -> Total dipole moment: 20 6.578693e+00 -1.175257e-01 -1.875607e-02 6.579770e+00 1.672137e+01 -2.987206e-01 -4.767318e-02 1.672411e+01 -> Total dipole moment: 21 6.430453e+00 1.818622e-01 -2.583014e-02 6.433076e+00 1.634459e+01 4.622478e-01 -6.565367e-02 1.635125e+01 -> Total dipole moment: 22 6.387371e+00 -2.140597e-01 -2.861154e-02 6.391021e+00 1.623508e+01 -5.440856e-01 -7.272330e-02 1.624436e+01 -> Total dipole moment: 23 6.343436e+00 -6.815472e-01 -1.038997e-02 6.379953e+00 1.612341e+01 -1.732321e+00 -2.640868e-02 1.621623e+01 -> Total dipole moment: 24 6.584177e+00 -1.653219e-01 -1.850667e-02 6.586279e+00 1.673531e+01 -4.202064e-01 -4.703928e-02 1.674065e+01 -> Total dipole moment: 25 6.249763e+00 7.807657e-01 -1.695310e-02 6.298366e+00 1.588532e+01 1.984509e+00 -4.309049e-02 1.600885e+01 -> Total dipole moment: 26 6.123932e+00 -2.240261e-01 -3.632056e-02 6.128136e+00 1.556549e+01 -5.694177e-01 -9.231767e-02 1.557617e+01 -> Total dipole moment: 27 6.503316e+00 -2.012697e-01 -2.075296e-02 6.506462e+00 1.652978e+01 -5.115767e-01 -5.274877e-02 1.653778e+01 -> Total dipole moment: 28 6.524209e+00 -1.926155e-01 -1.885571e-02 6.527079e+00 1.658289e+01 -4.895798e-01 -4.792644e-02 1.659018e+01 -> Total dipole moment: 29 6.580794e+00 -1.687259e-01 -1.840098e-02 6.582983e+00 1.672671e+01 -4.288587e-01 -4.677064e-02 1.673228e+01 -> Total dipole moment: 30 6.584337e+00 -1.668351e-01 -1.830333e-02 6.586476e+00 1.673572e+01 -4.240525e-01 -4.652244e-02 1.674116e+01 -> Total dipole moment: 31 5.551902e+00 -5.497683e-01 -4.500640e-02 5.579238e+00 1.411153e+01 -1.397372e+00 -1.143949e-01 1.418101e+01 -> Total dipole moment: 32 5.889864e+00 -6.385248e-01 -9.043552e-03 5.924381e+00 1.497054e+01 -1.622968e+00 -2.298642e-02 1.505828e+01 -> Total dipole moment: 33 5.732014e+00 7.620124e-01 -1.555105e-02 5.782464e+00 1.456933e+01 1.936843e+00 -3.952684e-02 1.469756e+01 -> Total dipole moment: 34 5.228067e+00 -6.320529e-01 -4.787457e-02 5.266352e+00 1.328842e+01 -1.606519e+00 -1.216850e-01 1.338574e+01 -> Total dipole moment: 35 5.235587e+00 -6.323677e-01 -4.763407e-02 5.273853e+00 1.330754e+01 -1.607319e+00 -1.210738e-01 1.340480e+01 -> Total dipole moment: 36 5.621984e+00 -6.666918e-01 -6.789802e-03 5.661381e+00 1.428966e+01 -1.694562e+00 -1.725796e-02 1.438980e+01 -> Total dipole moment: 37 5.629407e+00 -6.690673e-01 -5.766319e-03 5.669030e+00 1.430853e+01 -1.700600e+00 -1.465652e-02 1.440924e+01 -> Total dipole moment: 38 5.477919e+00 8.664994e-01 -1.287494e-02 5.546042e+00 1.392348e+01 2.202422e+00 -3.272485e-02 1.409664e+01 -> Total dipole moment: 39 5.486696e+00 8.667769e-01 -1.263746e-02 5.554754e+00 1.394579e+01 2.203127e+00 -3.212122e-02 1.411878e+01 -> Total dipole moment: 40 5.933340e+00 -5.839356e-01 -4.481565e-02 5.962173e+00 1.508105e+01 -1.484217e+00 -1.139100e-01 1.515434e+01 -> Total dipole moment: 41 6.241419e+00 -6.606225e-01 -7.106497e-03 6.276288e+00 1.586411e+01 -1.679135e+00 -1.806292e-02 1.595274e+01 -> Total dipole moment: 42 6.107786e+00 7.533039e-01 -1.449240e-02 6.154082e+00 1.552445e+01 1.914708e+00 -3.683602e-02 1.564212e+01 -> Total dipole moment: 43 7.165935e+00 -1.640787e-01 -9.447460e-03 7.167819e+00 1.821399e+01 -4.170464e-01 -2.401305e-02 1.821878e+01 -> Total dipole moment: 44 7.322111e+00 -1.830972e-01 -2.432043e-02 7.324440e+00 1.861095e+01 -4.653867e-01 -6.181639e-02 1.861687e+01 -> Total dipole moment: 45 7.323551e+00 -1.885778e-01 -1.584401e-02 7.325996e+00 1.861461e+01 -4.793170e-01 -4.027147e-02 1.862083e+01 -> Total dipole moment: 46 5.190812e+00 -3.324773e-01 -6.087168e-02 5.201805e+00 1.319373e+01 -8.450732e-01 -1.547204e-01 1.322167e+01 -> Total dipole moment: 47 5.583154e+00 -6.397121e-01 -4.801750e-02 5.619889e+00 1.419097e+01 -1.625986e+00 -1.220483e-01 1.428434e+01 -> Total dipole moment: 48 5.975713e+00 -6.792927e-01 -6.596482e-03 6.014202e+00 1.518875e+01 -1.726590e+00 -1.676659e-02 1.528658e+01 -> Total dipole moment: 49 5.834192e+00 8.537629e-01 -1.319419e-02 5.896345e+00 1.482904e+01 2.170049e+00 -3.353631e-02 1.498702e+01 +> Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 +> Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 +> Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 +> Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 +> Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 +> Total dipole moment: 5 7.694676e+00 -1.972952e-01 -2.729548e-02 7.697253e+00 1.955792e+01 -5.014745e-01 -6.937821e-02 1.956447e+01 +> Total dipole moment: 6 7.690684e+00 -2.016264e-01 -2.055784e-02 7.693354e+00 1.954777e+01 -5.124833e-01 -5.225283e-02 1.955456e+01 +> Total dipole moment: 7 6.589616e+00 -1.649816e-01 -1.817105e-02 6.591706e+00 1.674914e+01 -4.193415e-01 -4.618621e-02 1.675445e+01 +> Total dipole moment: 8 6.599324e+00 -1.653305e-01 -1.813420e-02 6.601420e+00 1.677381e+01 -4.202283e-01 -4.609255e-02 1.677914e+01 +> Total dipole moment: 9 6.584976e+00 -1.682509e-01 -1.842978e-02 6.587151e+00 1.673734e+01 -4.276513e-01 -4.684383e-02 1.674287e+01 +> Total dipole moment: 10 6.591125e+00 -1.650222e-01 -1.818937e-02 6.593215e+00 1.675297e+01 -4.194446e-01 -4.623278e-02 1.675828e+01 +> Total dipole moment: 11 6.591385e+00 -1.650320e-01 -1.817439e-02 6.593476e+00 1.675363e+01 -4.194696e-01 -4.619469e-02 1.675895e+01 +> Total dipole moment: 12 6.560412e+00 -1.722871e-01 -1.937772e-02 6.562702e+00 1.667491e+01 -4.379101e-01 -4.925325e-02 1.668073e+01 +> Total dipole moment: 13 6.492071e+00 -5.531638e-01 -4.291764e-02 6.515737e+00 1.650120e+01 -1.406002e+00 -1.090858e-01 1.656135e+01 +> Total dipole moment: 14 6.589084e+00 -1.662665e-01 -1.825649e-02 6.591206e+00 1.674778e+01 -4.226073e-01 -4.640338e-02 1.675318e+01 +> Total dipole moment: 15 6.590559e+00 -1.675857e-01 -1.850691e-02 6.592715e+00 1.675153e+01 -4.259606e-01 -4.703987e-02 1.675701e+01 +> Total dipole moment: 16 6.613372e+00 -2.140390e-01 -1.704189e-02 6.616856e+00 1.680952e+01 -5.440330e-01 -4.331618e-02 1.681837e+01 +> Total dipole moment: 17 6.697037e+00 -4.202044e-01 -1.247980e-02 6.710219e+00 1.702217e+01 -1.068053e+00 -3.172049e-02 1.705568e+01 +> Total dipole moment: 18 6.592884e+00 -1.560279e-01 -1.808113e-02 6.594754e+00 1.675744e+01 -3.965835e-01 -4.595765e-02 1.676220e+01 +> Total dipole moment: 19 6.651618e+00 -3.254621e-01 -1.470254e-02 6.659592e+00 1.690673e+01 -8.272422e-01 -3.737014e-02 1.692700e+01 +> Total dipole moment: 20 6.578694e+00 -1.175269e-01 -1.875635e-02 6.579770e+00 1.672138e+01 -2.987236e-01 -4.767389e-02 1.672411e+01 +> Total dipole moment: 21 6.430453e+00 1.818630e-01 -2.582998e-02 6.433076e+00 1.634459e+01 4.622496e-01 -6.565328e-02 1.635125e+01 +> Total dipole moment: 22 6.387372e+00 -2.140597e-01 -2.861142e-02 6.391021e+00 1.623508e+01 -5.440855e-01 -7.272300e-02 1.624436e+01 +> Total dipole moment: 23 6.343436e+00 -6.815472e-01 -1.039224e-02 6.379953e+00 1.612341e+01 -1.732321e+00 -2.641445e-02 1.621623e+01 +> Total dipole moment: 24 6.584177e+00 -1.653219e-01 -1.850700e-02 6.586279e+00 1.673531e+01 -4.202065e-01 -4.704012e-02 1.674065e+01 +> Total dipole moment: 25 6.249763e+00 7.807658e-01 -1.695336e-02 6.298366e+00 1.588532e+01 1.984509e+00 -4.309116e-02 1.600885e+01 +> Total dipole moment: 26 6.123932e+00 -2.240262e-01 -3.632042e-02 6.128136e+00 1.556548e+01 -5.694178e-01 -9.231731e-02 1.557617e+01 +> Total dipole moment: 27 6.503316e+00 -2.012697e-01 -2.075316e-02 6.506462e+00 1.652978e+01 -5.115767e-01 -5.274929e-02 1.653778e+01 +> Total dipole moment: 28 6.524209e+00 -1.926155e-01 -1.885613e-02 6.527079e+00 1.658289e+01 -4.895798e-01 -4.792751e-02 1.659018e+01 +> Total dipole moment: 29 6.580794e+00 -1.687259e-01 -1.840130e-02 6.582983e+00 1.672671e+01 -4.288586e-01 -4.677145e-02 1.673228e+01 +> Total dipole moment: 30 6.584337e+00 -1.668351e-01 -1.830366e-02 6.586476e+00 1.673572e+01 -4.240526e-01 -4.652327e-02 1.674116e+01 +> Total dipole moment: 31 5.551902e+00 -5.497684e-01 -4.500551e-02 5.579238e+00 1.411153e+01 -1.397372e+00 -1.143926e-01 1.418101e+01 +> Total dipole moment: 32 5.889864e+00 -6.385248e-01 -9.045581e-03 5.924381e+00 1.497054e+01 -1.622968e+00 -2.299158e-02 1.505828e+01 +> Total dipole moment: 33 5.732014e+00 7.620125e-01 -1.555120e-02 5.782464e+00 1.456933e+01 1.936843e+00 -3.952722e-02 1.469756e+01 +> Total dipole moment: 34 5.228067e+00 -6.320530e-01 -4.787345e-02 5.266352e+00 1.328842e+01 -1.606519e+00 -1.216822e-01 1.338574e+01 +> Total dipole moment: 35 5.235587e+00 -6.323677e-01 -4.763295e-02 5.273853e+00 1.330754e+01 -1.607319e+00 -1.210709e-01 1.340480e+01 +> Total dipole moment: 36 5.621984e+00 -6.666918e-01 -6.791957e-03 5.661381e+00 1.428966e+01 -1.694562e+00 -1.726344e-02 1.438980e+01 +> Total dipole moment: 37 5.629407e+00 -6.690673e-01 -5.768493e-03 5.669030e+00 1.430853e+01 -1.700600e+00 -1.466205e-02 1.440924e+01 +> Total dipole moment: 38 5.477919e+00 8.664995e-01 -1.287508e-02 5.546042e+00 1.392348e+01 2.202422e+00 -3.272518e-02 1.409664e+01 +> Total dipole moment: 39 5.486696e+00 8.667769e-01 -1.263760e-02 5.554754e+00 1.394579e+01 2.203128e+00 -3.212158e-02 1.411878e+01 +> Total dipole moment: 40 5.933340e+00 -5.839356e-01 -4.481468e-02 5.962173e+00 1.508105e+01 -1.484217e+00 -1.139076e-01 1.515434e+01 +> Total dipole moment: 41 6.241419e+00 -6.606224e-01 -7.108599e-03 6.276288e+00 1.586411e+01 -1.679135e+00 -1.806826e-02 1.595274e+01 +> Total dipole moment: 42 6.107786e+00 7.533039e-01 -1.449251e-02 6.154082e+00 1.552445e+01 1.914708e+00 -3.683628e-02 1.564212e+01 +> Total dipole moment: 43 7.165935e+00 -1.640787e-01 -9.447677e-03 7.167819e+00 1.821399e+01 -4.170464e-01 -2.401360e-02 1.821878e+01 +> Total dipole moment: 44 7.322111e+00 -1.830972e-01 -2.432079e-02 7.324440e+00 1.861095e+01 -4.653867e-01 -6.181730e-02 1.861687e+01 +> Total dipole moment: 45 7.323551e+00 -1.885778e-01 -1.584435e-02 7.325996e+00 1.861461e+01 -4.793170e-01 -4.027232e-02 1.862083e+01 +> Total dipole moment: 46 5.190812e+00 -3.324773e-01 -6.087238e-02 5.201805e+00 1.319373e+01 -8.450732e-01 -1.547222e-01 1.322167e+01 +> Total dipole moment: 47 5.583154e+00 -6.397121e-01 -4.801638e-02 5.619889e+00 1.419097e+01 -1.625986e+00 -1.220455e-01 1.428434e+01 +> Total dipole moment: 48 5.975713e+00 -6.792927e-01 -6.598654e-03 6.014202e+00 1.518875e+01 -1.726590e+00 -1.677211e-02 1.528658e+01 +> Total dipole moment: 49 5.834192e+00 8.537630e-01 -1.319433e-02 5.896345e+00 1.482904e+01 2.170049e+00 -3.353665e-02 1.498702e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 @@ -62024,56 +62091,56 @@ < Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01 < Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 < Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 -> Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040302e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.026943e-02 1.682687e+01 -> Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040293e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.026940e-02 1.682687e+01 -> Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035201e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025646e-02 1.682897e+01 -> Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044606e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028036e-02 1.682847e+01 -> Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835854e-03 7.562735e+00 1.921838e+01 -4.008701e-01 4.666277e-03 1.922256e+01 -> Electronic dipole moment: 5 7.724006e+00 -1.858110e-01 -1.316382e-02 7.726252e+00 1.963247e+01 -4.722846e-01 -3.345911e-02 1.963818e+01 -> Electronic dipole moment: 6 7.720014e+00 -1.901422e-01 -6.426203e-03 7.722358e+00 1.962232e+01 -4.832933e-01 -1.633378e-02 1.962828e+01 -> Electronic dipole moment: 7 6.618946e+00 -1.534974e-01 -4.039576e-03 6.620727e+00 1.682369e+01 -3.901515e-01 -1.026758e-02 1.682821e+01 -> Electronic dipole moment: 8 6.628654e+00 -1.538463e-01 -4.002728e-03 6.630441e+00 1.684836e+01 -3.910384e-01 -1.017392e-02 1.685290e+01 -> Electronic dipole moment: 9 6.614306e+00 -1.567667e-01 -4.298316e-03 6.616165e+00 1.681189e+01 -3.984613e-01 -1.092523e-02 1.681662e+01 -> Electronic dipole moment: 10 6.620455e+00 -1.535379e-01 -4.057899e-03 6.622236e+00 1.682752e+01 -3.902546e-01 -1.031415e-02 1.683205e+01 -> Electronic dipole moment: 11 6.620715e+00 -1.535478e-01 -4.042914e-03 6.622497e+00 1.682818e+01 -3.902797e-01 -1.027606e-02 1.683271e+01 -> Electronic dipole moment: 12 6.589742e+00 -1.608028e-01 -5.246222e-03 6.591706e+00 1.674946e+01 -4.087202e-01 -1.333457e-02 1.675445e+01 -> Electronic dipole moment: 13 6.521402e+00 -5.416795e-01 -2.878740e-02 6.543923e+00 1.657575e+01 -1.376812e+00 -7.317030e-02 1.663300e+01 -> Electronic dipole moment: 14 6.618414e+00 -1.547823e-01 -4.125025e-03 6.620225e+00 1.682233e+01 -3.934174e-01 -1.048477e-02 1.682694e+01 -> Electronic dipole moment: 15 6.619889e+00 -1.561015e-01 -4.375453e-03 6.621731e+00 1.682608e+01 -3.967706e-01 -1.112129e-02 1.683076e+01 -> Electronic dipole moment: 16 6.642702e+00 -2.025546e-01 -2.910246e-03 6.645790e+00 1.688407e+01 -5.148425e-01 -7.397109e-03 1.689192e+01 -> Electronic dipole moment: 17 6.726368e+00 -4.087213e-01 1.652602e-03 6.738774e+00 1.709672e+01 -1.038866e+00 4.200497e-03 1.712826e+01 -> Electronic dipole moment: 18 6.622213e+00 -1.445436e-01 -3.949642e-03 6.623792e+00 1.683199e+01 -3.673932e-01 -1.003899e-02 1.683600e+01 -> Electronic dipole moment: 19 6.680948e+00 -3.139775e-01 -5.704798e-04 6.688321e+00 1.698128e+01 -7.980515e-01 -1.450015e-03 1.700002e+01 -> Electronic dipole moment: 20 6.608023e+00 -1.060415e-01 -4.624923e-03 6.608876e+00 1.679592e+01 -2.695306e-01 -1.175538e-02 1.679809e+01 -> Electronic dipole moment: 21 6.459783e+00 1.933464e-01 -1.169899e-02 6.462687e+00 1.641914e+01 4.914377e-01 -2.973588e-02 1.642652e+01 -> Electronic dipole moment: 22 6.416701e+00 -2.025755e-01 -1.448040e-02 6.419915e+00 1.630963e+01 -5.148956e-01 -3.680551e-02 1.631780e+01 -> Electronic dipole moment: 23 6.372766e+00 -6.700630e-01 3.741173e-03 6.407897e+00 1.619796e+01 -1.703131e+00 9.509115e-03 1.628725e+01 -> Electronic dipole moment: 24 6.613507e+00 -1.538377e-01 -4.375530e-03 6.615298e+00 1.680986e+01 -3.910164e-01 -1.112149e-02 1.681441e+01 -> Electronic dipole moment: 25 6.279093e+00 7.922499e-01 -2.821955e-03 6.328876e+00 1.595987e+01 2.013699e+00 -7.172696e-03 1.608640e+01 -> Electronic dipole moment: 26 6.153262e+00 -2.125419e-01 -2.218941e-02 6.156972e+00 1.564004e+01 -5.402278e-01 -5.639988e-02 1.564946e+01 -> Electronic dipole moment: 27 6.532646e+00 -1.897855e-01 -6.621813e-03 6.535405e+00 1.660433e+01 -4.823868e-01 -1.683097e-02 1.661135e+01 -> Electronic dipole moment: 28 6.553539e+00 -1.811312e-01 -4.724565e-03 6.556043e+00 1.665744e+01 -4.603898e-01 -1.200865e-02 1.666380e+01 -> Electronic dipole moment: 29 6.610124e+00 -1.572417e-01 -4.269837e-03 6.611996e+00 1.680126e+01 -3.996687e-01 -1.085284e-02 1.680602e+01 -> Electronic dipole moment: 30 6.613667e+00 -1.553509e-01 -4.172187e-03 6.615493e+00 1.681027e+01 -3.948626e-01 -1.060464e-02 1.681491e+01 -> Electronic dipole moment: 31 5.581232e+00 -5.382841e-01 -3.087526e-02 5.607215e+00 1.418608e+01 -1.368182e+00 -7.847709e-02 1.425212e+01 -> Electronic dipole moment: 32 5.919194e+00 -6.270406e-01 5.087592e-03 5.952316e+00 1.504509e+01 -1.593778e+00 1.293137e-02 1.512928e+01 -> Electronic dipole moment: 33 5.761344e+00 7.734966e-01 -1.419906e-03 5.813036e+00 1.464388e+01 1.966033e+00 -3.609043e-03 1.477527e+01 -> Electronic dipole moment: 34 5.257397e+00 -6.205687e-01 -3.374343e-02 5.294003e+00 1.336297e+01 -1.577329e+00 -8.576726e-02 1.345602e+01 -> Electronic dipole moment: 35 5.264917e+00 -6.208835e-01 -3.350293e-02 5.301506e+00 1.338209e+01 -1.578129e+00 -8.515596e-02 1.347509e+01 -> Electronic dipole moment: 36 5.651315e+00 -6.552076e-01 7.341342e-03 5.689175e+00 1.436421e+01 -1.665372e+00 1.865983e-02 1.446044e+01 -> Electronic dipole moment: 37 5.658737e+00 -6.575831e-01 8.364825e-03 5.696822e+00 1.438308e+01 -1.671410e+00 2.126127e-02 1.447988e+01 -> Electronic dipole moment: 38 5.507249e+00 8.779836e-01 1.256200e-03 5.576795e+00 1.399803e+01 2.231612e+00 3.192943e-03 1.417480e+01 -> Electronic dipole moment: 39 5.516026e+00 8.782611e-01 1.493684e-03 5.585507e+00 1.402034e+01 2.232317e+00 3.796568e-03 1.419694e+01 -> Electronic dipole moment: 40 5.962670e+00 -5.724514e-01 -3.068450e-02 5.990165e+00 1.515560e+01 -1.455027e+00 -7.799224e-02 1.522548e+01 -> Electronic dipole moment: 41 6.270749e+00 -6.491382e-01 7.024647e-03 6.304263e+00 1.593866e+01 -1.649945e+00 1.785488e-02 1.602384e+01 -> Electronic dipole moment: 42 6.137116e+00 7.647881e-01 -3.612566e-04 6.184585e+00 1.559900e+01 1.943898e+00 -9.182228e-04 1.571965e+01 -> Electronic dipole moment: 43 7.195265e+00 -1.525944e-01 4.683684e-03 7.196884e+00 1.828854e+01 -3.878565e-01 1.190474e-02 1.829266e+01 -> Electronic dipole moment: 44 7.351441e+00 -1.716130e-01 -1.018929e-02 7.353451e+00 1.868550e+01 -4.361968e-01 -2.589860e-02 1.869061e+01 -> Electronic dipole moment: 45 7.352881e+00 -1.770936e-01 -1.712869e-03 7.355014e+00 1.868916e+01 -4.501270e-01 -4.353680e-03 1.869458e+01 -> Electronic dipole moment: 46 5.220142e+00 -3.209931e-01 -4.674054e-02 5.230211e+00 1.326828e+01 -8.158832e-01 -1.188026e-01 1.329387e+01 -> Electronic dipole moment: 47 5.612484e+00 -6.282279e-01 -3.388635e-02 5.647637e+00 1.426552e+01 -1.596796e+00 -8.613053e-02 1.435486e+01 -> Electronic dipole moment: 48 6.005043e+00 -6.678085e-01 7.534662e-03 6.042066e+00 1.526330e+01 -1.697400e+00 1.915120e-02 1.535740e+01 -> Electronic dipole moment: 49 5.863522e+00 8.652471e-01 9.369491e-04 5.927019e+00 1.490359e+01 2.199239e+00 2.381488e-03 1.506498e+01 +> Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 +> Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 +> Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 +> Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 +> Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 +> Electronic dipole moment: 5 7.724006e+00 -1.858110e-01 -1.316434e-02 7.726252e+00 1.963247e+01 -4.722845e-01 -3.346042e-02 1.963818e+01 +> Electronic dipole moment: 6 7.720014e+00 -1.901422e-01 -6.426698e-03 7.722358e+00 1.962232e+01 -4.832933e-01 -1.633504e-02 1.962828e+01 +> Electronic dipole moment: 7 6.618946e+00 -1.534974e-01 -4.039906e-03 6.620727e+00 1.682369e+01 -3.901515e-01 -1.026842e-02 1.682821e+01 +> Electronic dipole moment: 8 6.628654e+00 -1.538463e-01 -4.003057e-03 6.630441e+00 1.684836e+01 -3.910384e-01 -1.017476e-02 1.685290e+01 +> Electronic dipole moment: 9 6.614306e+00 -1.567667e-01 -4.298635e-03 6.616165e+00 1.681189e+01 -3.984613e-01 -1.092604e-02 1.681662e+01 +> Electronic dipole moment: 10 6.620455e+00 -1.535379e-01 -4.058229e-03 6.622236e+00 1.682752e+01 -3.902546e-01 -1.031499e-02 1.683205e+01 +> Electronic dipole moment: 11 6.620715e+00 -1.535478e-01 -4.043243e-03 6.622497e+00 1.682818e+01 -3.902797e-01 -1.027690e-02 1.683271e+01 +> Electronic dipole moment: 12 6.589742e+00 -1.608028e-01 -5.246575e-03 6.591706e+00 1.674946e+01 -4.087202e-01 -1.333546e-02 1.675445e+01 +> Electronic dipole moment: 13 6.521402e+00 -5.416796e-01 -2.878650e-02 6.543923e+00 1.657575e+01 -1.376812e+00 -7.316800e-02 1.663300e+01 +> Electronic dipole moment: 14 6.618414e+00 -1.547823e-01 -4.125348e-03 6.620225e+00 1.682233e+01 -3.934173e-01 -1.048559e-02 1.682694e+01 +> Electronic dipole moment: 15 6.619889e+00 -1.561015e-01 -4.375764e-03 6.621731e+00 1.682608e+01 -3.967706e-01 -1.112208e-02 1.683076e+01 +> Electronic dipole moment: 16 6.642702e+00 -2.025548e-01 -2.910751e-03 6.645790e+00 1.688407e+01 -5.148430e-01 -7.398393e-03 1.689192e+01 +> Electronic dipole moment: 17 6.726367e+00 -4.087202e-01 1.651343e-03 6.738774e+00 1.709672e+01 -1.038863e+00 4.197296e-03 1.712826e+01 +> Electronic dipole moment: 18 6.622214e+00 -1.445437e-01 -3.949984e-03 6.623792e+00 1.683199e+01 -3.673936e-01 -1.003986e-02 1.683600e+01 +> Electronic dipole moment: 19 6.680948e+00 -3.139778e-01 -5.713967e-04 6.688321e+00 1.698128e+01 -7.980522e-01 -1.452346e-03 1.700002e+01 +> Electronic dipole moment: 20 6.608024e+00 -1.060427e-01 -4.625207e-03 6.608876e+00 1.679592e+01 -2.695336e-01 -1.175611e-02 1.679809e+01 +> Electronic dipole moment: 21 6.459783e+00 1.933472e-01 -1.169884e-02 6.462687e+00 1.641913e+01 4.914396e-01 -2.973549e-02 1.642651e+01 +> Electronic dipole moment: 22 6.416702e+00 -2.025755e-01 -1.448028e-02 6.419915e+00 1.630963e+01 -5.148956e-01 -3.680521e-02 1.631780e+01 +> Electronic dipole moment: 23 6.372766e+00 -6.700630e-01 3.738900e-03 6.407897e+00 1.619796e+01 -1.703131e+00 9.503337e-03 1.628725e+01 +> Electronic dipole moment: 24 6.613507e+00 -1.538377e-01 -4.375862e-03 6.615298e+00 1.680986e+01 -3.910165e-01 -1.112233e-02 1.681441e+01 +> Electronic dipole moment: 25 6.279093e+00 7.922500e-01 -2.822222e-03 6.328876e+00 1.595986e+01 2.013699e+00 -7.173373e-03 1.608640e+01 +> Electronic dipole moment: 26 6.153262e+00 -2.125419e-01 -2.218927e-02 6.156971e+00 1.564003e+01 -5.402279e-01 -5.639952e-02 1.564946e+01 +> Electronic dipole moment: 27 6.532646e+00 -1.897855e-01 -6.622022e-03 6.535405e+00 1.660433e+01 -4.823868e-01 -1.683150e-02 1.661135e+01 +> Electronic dipole moment: 28 6.553539e+00 -1.811312e-01 -4.724987e-03 6.556043e+00 1.665744e+01 -4.603898e-01 -1.200972e-02 1.666380e+01 +> Electronic dipole moment: 29 6.610124e+00 -1.572417e-01 -4.270156e-03 6.611996e+00 1.680126e+01 -3.996686e-01 -1.085366e-02 1.680602e+01 +> Electronic dipole moment: 30 6.613667e+00 -1.553509e-01 -4.172518e-03 6.615493e+00 1.681027e+01 -3.948626e-01 -1.060548e-02 1.681491e+01 +> Electronic dipole moment: 31 5.581232e+00 -5.382842e-01 -3.087437e-02 5.607215e+00 1.418608e+01 -1.368182e+00 -7.847483e-02 1.425212e+01 +> Electronic dipole moment: 32 5.919194e+00 -6.270406e-01 5.085561e-03 5.952316e+00 1.504509e+01 -1.593778e+00 1.292621e-02 1.512928e+01 +> Electronic dipole moment: 33 5.761344e+00 7.734967e-01 -1.420060e-03 5.813036e+00 1.464388e+01 1.966033e+00 -3.609433e-03 1.477527e+01 +> Electronic dipole moment: 34 5.257397e+00 -6.205687e-01 -3.374231e-02 5.294003e+00 1.336297e+01 -1.577329e+00 -8.576440e-02 1.345602e+01 +> Electronic dipole moment: 35 5.264917e+00 -6.208835e-01 -3.350181e-02 5.301506e+00 1.338209e+01 -1.578129e+00 -8.515312e-02 1.347509e+01 +> Electronic dipole moment: 36 5.651314e+00 -6.552075e-01 7.339186e-03 5.689174e+00 1.436421e+01 -1.665372e+00 1.865435e-02 1.446044e+01 +> Electronic dipole moment: 37 5.658737e+00 -6.575831e-01 8.362650e-03 5.696822e+00 1.438308e+01 -1.671410e+00 2.125574e-02 1.447988e+01 +> Electronic dipole moment: 38 5.507249e+00 8.779837e-01 1.256068e-03 5.576795e+00 1.399803e+01 2.231612e+00 3.192606e-03 1.417480e+01 +> Electronic dipole moment: 39 5.516026e+00 8.782611e-01 1.493545e-03 5.585507e+00 1.402034e+01 2.232318e+00 3.796213e-03 1.419694e+01 +> Electronic dipole moment: 40 5.962670e+00 -5.724514e-01 -3.068353e-02 5.990165e+00 1.515560e+01 -1.455027e+00 -7.798978e-02 1.522548e+01 +> Electronic dipole moment: 41 6.270749e+00 -6.491382e-01 7.022543e-03 6.304263e+00 1.593866e+01 -1.649945e+00 1.784953e-02 1.602384e+01 +> Electronic dipole moment: 42 6.137116e+00 7.647882e-01 -3.613636e-04 6.184585e+00 1.559900e+01 1.943898e+00 -9.184947e-04 1.571965e+01 +> Electronic dipole moment: 43 7.195265e+00 -1.525944e-01 4.683466e-03 7.196884e+00 1.828854e+01 -3.878565e-01 1.190419e-02 1.829266e+01 +> Electronic dipole moment: 44 7.351441e+00 -1.716130e-01 -1.018965e-02 7.353451e+00 1.868550e+01 -4.361968e-01 -2.589951e-02 1.869061e+01 +> Electronic dipole moment: 45 7.352881e+00 -1.770936e-01 -1.713204e-03 7.355014e+00 1.868916e+01 -4.501270e-01 -4.354531e-03 1.869458e+01 +> Electronic dipole moment: 46 5.220142e+00 -3.209931e-01 -4.674123e-02 5.230211e+00 1.326828e+01 -8.158833e-01 -1.188044e-01 1.329387e+01 +> Electronic dipole moment: 47 5.612484e+00 -6.282279e-01 -3.388524e-02 5.647637e+00 1.426552e+01 -1.596796e+00 -8.612770e-02 1.435486e+01 +> Electronic dipole moment: 48 6.005043e+00 -6.678085e-01 7.532489e-03 6.042066e+00 1.526330e+01 -1.697400e+00 1.914568e-02 1.535740e+01 +> Electronic dipole moment: 49 5.863522e+00 8.652472e-01 9.368136e-04 5.927019e+00 1.490359e+01 2.199239e+00 2.381143e-03 1.506498e+01 < Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 @@ -62123,55 +62190,55 @@ < Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 < Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 < Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 -> Transition dipole moment: 0 -> 1 -1.443823e-03 2.036477e-05 -3.044006e-06 1.443970e-03 -3.669832e-03 5.176209e-05 -7.737093e-06 3.670206e-03 -> Transition dipole moment: 0 -> 2 -3.390287e-02 4.336491e-04 -3.377994e-04 3.390732e-02 -8.617251e-02 1.102226e-03 -8.586006e-04 8.618384e-02 -> Transition dipole moment: 0 -> 3 -1.063275e-02 -7.681295e-05 -3.498219e-03 1.119370e-02 -2.702577e-02 -1.952391e-04 -8.891587e-03 2.845155e-02 -> Transition dipole moment: 0 -> 4 -1.149891e+00 1.651182e-02 -6.820163e-03 1.150030e+00 -2.922732e+00 4.196887e-02 -1.733513e-02 2.923085e+00 -> Transition dipole moment: 0 -> 5 6.314445e-02 -8.205188e-02 -1.482878e-01 1.808563e-01 1.604972e-01 -2.085551e-01 -3.769102e-01 4.596911e-01 -> Transition dipole moment: 0 -> 6 6.389666e-02 -1.546553e-01 7.224810e-02 1.822658e-01 1.624091e-01 -3.930946e-01 1.836364e-01 4.632736e-01 -> Transition dipole moment: 0 -> 7 -2.971328e-02 6.417299e-04 -1.651158e-03 2.976604e-02 -7.552363e-02 1.631115e-03 -4.196827e-03 7.565773e-02 -> Transition dipole moment: 0 -> 8 -1.291157e-01 3.318779e-04 6.619458e-04 1.291179e-01 -3.281796e-01 8.435497e-04 1.682499e-03 3.281850e-01 -> Transition dipole moment: 0 -> 9 6.294956e-02 -1.027249e-04 -9.130096e-04 6.295627e-02 1.600019e-01 -2.611007e-04 -2.320639e-03 1.600189e-01 -> Transition dipole moment: 0 -> 10 1.347919e-03 -1.478632e-03 -8.219501e-03 8.459517e-03 3.426070e-03 -3.758308e-03 -2.089189e-02 2.150195e-02 -> Transition dipole moment: 0 -> 11 5.975118e-03 -6.201074e-03 2.185343e-03 8.884317e-03 1.518724e-02 -1.576156e-02 5.554589e-03 2.258169e-02 -> Transition dipole moment: 0 -> 12 -1.166559e-03 -2.450752e-03 -3.822754e-02 3.832378e-02 -2.965097e-03 -6.229191e-03 -9.716473e-02 9.740934e-02 -> Transition dipole moment: 0 -> 13 1.558243e-01 6.445116e-01 -2.873396e-02 6.637033e-01 3.960660e-01 1.638185e+00 -7.303446e-02 1.686966e+00 -> Transition dipole moment: 0 -> 14 2.801304e-03 4.299345e-02 -7.622518e-03 4.375371e-02 7.120207e-03 1.092785e-01 -1.937451e-02 1.112109e-01 -> Transition dipole moment: 0 -> 15 -9.799283e-03 1.011672e-01 -1.423396e-03 1.016507e-01 -2.490730e-02 2.571415e-01 -3.617912e-03 2.583703e-01 -> Transition dipole moment: 0 -> 16 2.946072e-02 -2.255295e-02 9.209337e-02 9.928624e-02 7.488169e-02 -5.732390e-02 2.340780e-01 2.523605e-01 -> Transition dipole moment: 0 -> 17 -4.110960e-02 1.474673e-02 2.070225e-01 2.115792e-01 -1.044902e-01 3.748246e-02 5.261988e-01 5.377809e-01 -> Transition dipole moment: 0 -> 18 5.031472e-02 -4.422088e-02 3.271380e-02 7.454697e-02 1.278873e-01 -1.123983e-01 8.315021e-02 1.894795e-01 -> Transition dipole moment: 0 -> 19 3.494077e-02 -4.439807e-02 1.461811e-01 1.567193e-01 8.881059e-02 -1.128487e-01 3.715553e-01 3.983409e-01 -> Transition dipole moment: 0 -> 20 -7.802735e-02 9.068876e-02 4.303353e-02 1.271401e-01 -1.983258e-01 2.305079e-01 1.093803e-01 3.231579e-01 -> Transition dipole moment: 0 -> 21 -1.968429e-01 2.664040e-01 1.302926e-02 3.314936e-01 -5.003249e-01 6.771315e-01 3.311708e-02 8.425727e-01 -> Transition dipole moment: 0 -> 22 3.994867e-01 -6.705747e-02 -6.798870e-03 4.051328e-01 1.015394e+00 -1.704431e-01 -1.728101e-02 1.029745e+00 -> Transition dipole moment: 0 -> 23 -9.469258e-03 1.683083e-04 1.461679e-01 1.464744e-01 -2.406846e-02 4.277970e-04 3.715218e-01 3.723008e-01 -> Transition dipole moment: 0 -> 24 1.534094e-02 -1.191351e-03 -2.057362e-02 2.569120e-02 3.899279e-02 -3.028112e-03 -5.229294e-02 6.530052e-02 -> Transition dipole moment: 0 -> 25 4.803977e-02 -7.680036e-02 -6.935832e-03 9.085274e-02 1.221050e-01 -1.952071e-01 -1.762913e-02 2.309247e-01 -> Transition dipole moment: 0 -> 26 2.352734e-01 -1.049005e-01 -7.922777e-03 2.577217e-01 5.980054e-01 -2.666306e-01 -2.013769e-02 6.550633e-01 -> Transition dipole moment: 0 -> 27 7.359120e-02 1.684696e-02 1.294520e-03 7.550603e-02 1.870502e-01 4.282072e-02 3.290343e-03 1.919172e-01 -> Transition dipole moment: 0 -> 28 3.487342e-03 -3.117644e-03 -8.615678e-02 8.628367e-02 8.863941e-03 -7.924263e-03 -2.189887e-01 2.193113e-01 -> Transition dipole moment: 0 -> 29 2.077609e-02 3.372001e-03 7.376570e-03 2.230314e-02 5.280757e-02 8.570772e-03 1.874937e-02 5.668895e-02 -> Transition dipole moment: 0 -> 30 1.267699e-02 -4.501230e-04 -1.707683e-02 2.127267e-02 3.222169e-02 -1.144099e-03 -4.340498e-02 5.406976e-02 -> Transition dipole moment: 0 -> 31 3.013107e-01 -6.850582e-03 4.813210e-03 3.014270e-01 7.658555e-01 -1.741245e-02 1.223396e-02 7.661511e-01 -> Transition dipole moment: 0 -> 32 -5.853174e-03 -2.317278e-04 8.320434e-02 8.341028e-02 -1.487729e-02 -5.889935e-04 2.114844e-01 2.120078e-01 -> Transition dipole moment: 0 -> 33 8.929935e-02 -6.753128e-02 -1.639451e-03 1.119711e-01 2.269764e-01 -1.716474e-01 -4.167070e-03 2.846023e-01 -> Transition dipole moment: 0 -> 34 -1.255050e-04 4.729951e-03 -1.217617e-01 1.218536e-01 -3.190021e-04 1.202234e-02 -3.094874e-01 3.097210e-01 -> Transition dipole moment: 0 -> 35 1.885309e-02 3.615100e-02 2.194674e-02 4.630327e-02 4.791978e-02 9.188671e-02 5.578305e-02 1.176912e-01 -> Transition dipole moment: 0 -> 36 -6.683059e-02 -2.831741e-02 4.697240e-03 7.273423e-02 -1.698665e-01 -7.197570e-02 1.193920e-02 1.848720e-01 -> Transition dipole moment: 0 -> 37 1.808881e-02 6.999772e-03 1.401912e-02 2.393194e-02 4.597718e-02 1.779165e-02 3.563306e-02 6.082893e-02 -> Transition dipole moment: 0 -> 38 6.310948e-03 -3.326121e-03 5.048451e-04 7.151644e-03 1.604083e-02 -8.454157e-03 1.283189e-03 1.817767e-02 -> Transition dipole moment: 0 -> 39 -2.976465e-02 1.952771e-02 4.613090e-04 3.560167e-02 -7.565420e-02 4.963451e-02 1.172531e-03 9.049042e-02 -> Transition dipole moment: 0 -> 40 -6.360707e-01 -5.211054e-02 6.457073e-03 6.382344e-01 -1.616731e+00 -1.324518e-01 1.641224e-02 1.622230e+00 -> Transition dipole moment: 0 -> 41 1.789378e-02 8.141969e-04 -1.941375e-01 1.949621e-01 4.548146e-02 2.069483e-03 -4.934485e-01 4.955444e-01 -> Transition dipole moment: 0 -> 42 -2.898972e-01 2.815297e-01 1.058028e-03 4.041045e-01 -7.368454e-01 7.155772e-01 2.689239e-03 1.027131e+00 -> Transition dipole moment: 0 -> 43 4.117383e-01 -1.273905e-02 -3.985594e-03 4.119546e-01 1.046535e+00 -3.237945e-02 -1.013037e-02 1.047084e+00 -> Transition dipole moment: 0 -> 44 -3.682837e-03 2.379467e-02 1.529802e-01 1.548635e-01 -9.360841e-03 6.048003e-02 3.888370e-01 3.936238e-01 -> Transition dipole moment: 0 -> 45 -1.185068e-02 1.529587e-01 -3.511191e-02 1.573838e-01 -3.012143e-02 3.887824e-01 -8.924559e-02 4.000298e-01 -> Transition dipole moment: 0 -> 46 1.342581e-02 1.545462e-02 5.062770e-01 5.066908e-01 3.412500e-02 3.928173e-02 1.286828e+00 1.287880e+00 -> Transition dipole moment: 0 -> 47 -4.216862e-01 -4.536465e-02 2.365478e-03 4.241259e-01 -1.071820e+00 -1.153055e-01 6.012446e-03 1.078021e+00 -> Transition dipole moment: 0 -> 48 1.153794e-02 7.496019e-04 -1.457515e-01 1.462094e-01 2.932653e-02 1.905298e-03 -3.704635e-01 3.716274e-01 -> Transition dipole moment: 0 -> 49 -1.437315e-01 2.067189e-01 -1.326045e-03 2.517800e-01 -3.653291e-01 5.254270e-01 -3.370472e-03 6.399611e-01 +> Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 +> Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 +> Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 +> Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 +> Transition dipole moment: 0 -> 5 6.314473e-02 -8.205170e-02 -1.482879e-01 1.808564e-01 1.604979e-01 -2.085547e-01 -3.769104e-01 4.596913e-01 +> Transition dipole moment: 0 -> 6 6.389648e-02 -1.546554e-01 7.224796e-02 1.822658e-01 1.624087e-01 -3.930949e-01 1.836360e-01 4.632735e-01 +> Transition dipole moment: 0 -> 7 -2.971319e-02 6.417293e-04 -1.651148e-03 2.976595e-02 -7.552340e-02 1.631114e-03 -4.196801e-03 7.565751e-02 +> Transition dipole moment: 0 -> 8 -1.291157e-01 3.318789e-04 6.619789e-04 1.291179e-01 -3.281796e-01 8.435522e-04 1.682583e-03 3.281850e-01 +> Transition dipole moment: 0 -> 9 6.294956e-02 -1.027179e-04 -9.130485e-04 6.295626e-02 1.600018e-01 -2.610828e-04 -2.320738e-03 1.600189e-01 +> Transition dipole moment: 0 -> 10 1.347906e-03 -1.478625e-03 -8.219501e-03 8.459514e-03 3.426036e-03 -3.758290e-03 -2.089189e-02 2.150194e-02 +> Transition dipole moment: 0 -> 11 5.975126e-03 -6.201076e-03 2.185347e-03 8.884325e-03 1.518726e-02 -1.576157e-02 5.554600e-03 2.258171e-02 +> Transition dipole moment: 0 -> 12 -1.166615e-03 -2.450682e-03 -3.822754e-02 3.832377e-02 -2.965241e-03 -6.229015e-03 -9.716473e-02 9.740933e-02 +> Transition dipole moment: 0 -> 13 1.558243e-01 6.445116e-01 -2.873295e-02 6.637032e-01 3.960660e-01 1.638185e+00 -7.303188e-02 1.686966e+00 +> Transition dipole moment: 0 -> 14 2.801401e-03 4.299282e-02 -7.622429e-03 4.375308e-02 7.120453e-03 1.092769e-01 -1.937429e-02 1.112093e-01 +> Transition dipole moment: 0 -> 15 -9.799314e-03 1.011674e-01 -1.423262e-03 1.016509e-01 -2.490738e-02 2.571420e-01 -3.617573e-03 2.583708e-01 +> Transition dipole moment: 0 -> 16 2.946100e-02 -2.255303e-02 9.209363e-02 9.928658e-02 7.488240e-02 -5.732409e-02 2.340787e-01 2.523614e-01 +> Transition dipole moment: 0 -> 17 -4.110906e-02 1.474659e-02 2.070220e-01 2.115787e-01 -1.044888e-01 3.748210e-02 5.261976e-01 5.377795e-01 +> Transition dipole moment: 0 -> 18 5.031514e-02 -4.422128e-02 3.271464e-02 7.454785e-02 1.278883e-01 -1.123993e-01 8.315233e-02 1.894818e-01 +> Transition dipole moment: 0 -> 19 3.494071e-02 -4.439791e-02 1.461812e-01 1.567194e-01 8.881044e-02 -1.128483e-01 3.715557e-01 3.983412e-01 +> Transition dipole moment: 0 -> 20 -7.802671e-02 9.068792e-02 4.303374e-02 1.271392e-01 -1.983241e-01 2.305057e-01 1.093809e-01 3.231556e-01 +> Transition dipole moment: 0 -> 21 -1.968432e-01 2.664043e-01 1.302945e-02 3.314940e-01 -5.003256e-01 6.771323e-01 3.311757e-02 8.425738e-01 +> Transition dipole moment: 0 -> 22 3.994867e-01 -6.705750e-02 -6.799233e-03 4.051328e-01 1.015394e+00 -1.704432e-01 -1.728193e-02 1.029745e+00 +> Transition dipole moment: 0 -> 23 -9.469103e-03 1.682551e-04 1.461679e-01 1.464744e-01 -2.406806e-02 4.276620e-04 3.715218e-01 3.723008e-01 +> Transition dipole moment: 0 -> 24 1.534079e-02 -1.191426e-03 -2.057362e-02 2.569111e-02 3.899240e-02 -3.028303e-03 -5.229293e-02 6.530029e-02 +> Transition dipole moment: 0 -> 25 4.803985e-02 -7.680035e-02 -6.935775e-03 9.085277e-02 1.221052e-01 -1.952071e-01 -1.762898e-02 2.309248e-01 +> Transition dipole moment: 0 -> 26 2.352732e-01 -1.049006e-01 -7.922800e-03 2.577215e-01 5.980050e-01 -2.666307e-01 -2.013775e-02 6.550629e-01 +> Transition dipole moment: 0 -> 27 7.359121e-02 1.684697e-02 1.294504e-03 7.550604e-02 1.870502e-01 4.282074e-02 3.290301e-03 1.919173e-01 +> Transition dipole moment: 0 -> 28 3.487095e-03 -3.117483e-03 -8.615678e-02 8.628365e-02 8.863312e-03 -7.923852e-03 -2.189887e-01 2.193112e-01 +> Transition dipole moment: 0 -> 29 2.077605e-02 3.371983e-03 7.376577e-03 2.230310e-02 5.280745e-02 8.570727e-03 1.874939e-02 5.668883e-02 +> Transition dipole moment: 0 -> 30 1.267704e-02 -4.500685e-04 -1.707682e-02 2.127270e-02 3.222184e-02 -1.143960e-03 -4.340497e-02 5.406983e-02 +> Transition dipole moment: 0 -> 31 3.013106e-01 -6.850586e-03 4.813119e-03 3.014269e-01 7.658554e-01 -1.741246e-02 1.223373e-02 7.661510e-01 +> Transition dipole moment: 0 -> 32 -5.852941e-03 -2.316687e-04 8.320434e-02 8.341027e-02 -1.487670e-02 -5.888433e-04 2.114844e-01 2.120078e-01 +> Transition dipole moment: 0 -> 33 8.929936e-02 -6.753128e-02 -1.639346e-03 1.119711e-01 2.269764e-01 -1.716474e-01 -4.166804e-03 2.846023e-01 +> Transition dipole moment: 0 -> 34 -1.255000e-04 4.729957e-03 -1.217617e-01 1.218536e-01 -3.189892e-04 1.202235e-02 -3.094875e-01 3.097211e-01 +> Transition dipole moment: 0 -> 35 1.885309e-02 3.615100e-02 2.194655e-02 4.630318e-02 4.791977e-02 9.188668e-02 5.578257e-02 1.176910e-01 +> Transition dipole moment: 0 -> 36 -6.683062e-02 -2.831743e-02 4.697131e-03 7.273426e-02 -1.698665e-01 -7.197573e-02 1.193892e-02 1.848721e-01 +> Transition dipole moment: 0 -> 37 1.808870e-02 6.999725e-03 1.401915e-02 2.393186e-02 4.597689e-02 1.779153e-02 3.563314e-02 6.082873e-02 +> Transition dipole moment: 0 -> 38 6.310951e-03 -3.326115e-03 5.048502e-04 7.151644e-03 1.604084e-02 -8.454142e-03 1.283202e-03 1.817767e-02 +> Transition dipole moment: 0 -> 39 -2.976464e-02 1.952771e-02 4.613128e-04 3.560166e-02 -7.565419e-02 4.963451e-02 1.172540e-03 9.049042e-02 +> Transition dipole moment: 0 -> 40 -6.360707e-01 -5.211056e-02 6.457149e-03 6.382344e-01 -1.616731e+00 -1.324519e-01 1.641244e-02 1.622230e+00 +> Transition dipole moment: 0 -> 41 1.789310e-02 8.139041e-04 -1.941375e-01 1.949621e-01 4.547972e-02 2.068738e-03 -4.934485e-01 4.955443e-01 +> Transition dipole moment: 0 -> 42 -2.898972e-01 2.815297e-01 1.058024e-03 4.041046e-01 -7.368454e-01 7.155772e-01 2.689228e-03 1.027132e+00 +> Transition dipole moment: 0 -> 43 4.117383e-01 -1.273904e-02 -3.985830e-03 4.119546e-01 1.046535e+00 -3.237942e-02 -1.013097e-02 1.047084e+00 +> Transition dipole moment: 0 -> 44 -3.682840e-03 2.379447e-02 1.529802e-01 1.548635e-01 -9.360847e-03 6.047951e-02 3.888370e-01 3.936237e-01 +> Transition dipole moment: 0 -> 45 -1.185067e-02 1.529588e-01 -3.511184e-02 1.573838e-01 -3.012141e-02 3.887825e-01 -8.924543e-02 4.000298e-01 +> Transition dipole moment: 0 -> 46 1.342624e-02 1.545389e-02 5.062770e-01 5.066908e-01 3.412610e-02 3.927987e-02 1.286828e+00 1.287880e+00 +> Transition dipole moment: 0 -> 47 -4.216862e-01 -4.536466e-02 2.365583e-03 4.241259e-01 -1.071820e+00 -1.153055e-01 6.012713e-03 1.078021e+00 +> Transition dipole moment: 0 -> 48 1.153765e-02 7.494010e-04 -1.457515e-01 1.462094e-01 2.932579e-02 1.904788e-03 -3.704635e-01 3.716273e-01 +> Transition dipole moment: 0 -> 49 -1.437315e-01 2.067189e-01 -1.326027e-03 2.517800e-01 -3.653291e-01 5.254270e-01 -3.370425e-03 6.399612e-01 < Core kinetic: 1.471669e-05 4.004646e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 @@ -62181,7 +62248,7 @@ < Error: -1.493673e-07 -4.064525e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 -> Error: 1.364524e-02 3.713089e-01 +> Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 @@ -62190,14 +62257,14 @@ < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07 -> Atom coordinates: 0 C -4.062831e-05 3.782592e-02 -1.539900e-06 -2.149958e-05 2.001662e-02 -8.148799e-07 -> Atom coordinates: 1 C 2.823121e+00 -2.835852e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 -> Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870889e-03 -3.516473e-01 1.043140e+00 9.900317e-04 +> Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 +> Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 +> Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 -> Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338563e-06 1.861289e+00 -1.043276e+00 -1.766691e-06 +> Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02 @@ -62208,14 +62275,14 @@ < Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03 < Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03 < Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04 -> Atom momenta: 0 C -3.419485e-03 2.664036e-03 -1.289635e-04 -2.849241e-01 2.219773e-01 -1.074572e-02 -> Atom momenta: 1 C 2.101008e-02 -1.071759e-03 -1.133761e-05 1.750637e+00 -8.930288e-02 -9.446915e-04 -> Atom momenta: 2 H -2.211130e-02 2.735517e-02 -1.337411e-04 -1.842395e+00 2.279333e+00 -1.114380e-02 -> Atom momenta: 3 H -2.273658e-02 -1.443493e-02 -2.126652e-02 -1.894496e+00 -1.202772e+00 -1.772005e+00 +> Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 +> Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 +> Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 +> Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 -> Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383248e-05 1.440676e+00 -3.550806e+00 -1.985810e-03 +> Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 @@ -62249,11 +62316,11 @@ < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 -> Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818533e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622250e-02 1.679196e+01 +> Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02 -> Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589199e-02 9.061246e-02 +> Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 @@ -62319,26 +62386,26 @@ < Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11) < Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12) < Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13) -> Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221129e-03 (6 -> 7) -> Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916381e-02 (6 -> 7) +> Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) +> Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) > Excitation energies: 5 4.203435e-02 1.143822e+00 9.412653e-01 (6 -> 8) -> Excitation energies: 6 4.310907e-02 1.173067e+00 9.414742e-01 (6 -> 9) -> Excitation energies: 7 8.214806e-02 2.235380e+00 2.243153e-02 (6 -> 7) -> Excitation energies: 8 8.500286e-02 2.313064e+00 9.559386e-02 (6 -> 7) +> Excitation energies: 6 4.310906e-02 1.173067e+00 9.414742e-01 (6 -> 9) +> Excitation energies: 7 8.214806e-02 2.235380e+00 2.243146e-02 (6 -> 7) +> Excitation energies: 8 8.500286e-02 2.313064e+00 9.559387e-02 (6 -> 7) > Excitation energies: 9 1.539293e-01 4.188663e+00 8.867503e-02 (6 -> 11) > Excitation energies: 10 1.907276e-01 5.190002e+00 3.943576e-02 (6 -> 8) > Excitation energies: 11 1.922824e-01 5.232312e+00 4.100496e-02 (6 -> 9) > Excitation energies: 12 2.038661e-01 5.547523e+00 1.647476e-01 (6 -> 10) > Excitation energies: 13 2.589737e-01 7.047089e+00 9.186263e-01 (5 -> 11) -> Excitation energies: 14 2.774035e-01 7.548594e+00 5.572749e-02 (5 -> 11) -> Excitation energies: 15 2.803555e-01 7.628922e+00 1.138105e-01 (5 -> 11) -> Excitation energies: 16 2.988006e-01 8.130842e+00 2.561807e-01 (5 -> 12) -> Excitation energies: 17 3.003291e-01 8.172435e+00 5.981122e-01 (5 -> 12) -> Excitation energies: 18 3.008686e-01 8.187117e+00 -1.131973e-01 (5 -> 13) -> Excitation energies: 19 3.012870e-01 8.198502e+00 6.598567e-01 (5 -> 12) -> Excitation energies: 20 3.027561e-01 8.238480e+00 1.921021e-01 (5 -> 13) +> Excitation energies: 14 2.774035e-01 7.548594e+00 5.572724e-02 (5 -> 11) +> Excitation energies: 15 2.803555e-01 7.628922e+00 1.138106e-01 (5 -> 11) +> Excitation energies: 16 2.988006e-01 8.130842e+00 2.561806e-01 (5 -> 12) +> Excitation energies: 17 3.003291e-01 8.172435e+00 5.981114e-01 (5 -> 12) +> Excitation energies: 18 3.008686e-01 8.187118e+00 -1.131971e-01 (5 -> 13) +> Excitation energies: 19 3.012870e-01 8.198502e+00 6.598575e-01 (5 -> 12) +> Excitation energies: 20 3.027561e-01 8.238480e+00 1.921025e-01 (5 -> 13) > Excitation energies: 21 3.035345e-01 8.259659e+00 6.754607e-01 (5 -> 13) > Excitation energies: 22 3.393756e-01 9.234955e+00 5.621835e-01 (6 -> 11) > Excitation energies: 23 3.488752e-01 9.493454e+00 9.244897e-01 (6 -> 12) @@ -62347,17 +62414,17 @@ > Excitation energies: 26 4.116723e-01 1.120226e+01 6.070041e-01 (6 -> 11) > Excitation energies: 27 4.883465e-01 1.328869e+01 2.602086e-01 (4 -> 11) > Excitation energies: 28 5.312391e-01 1.445587e+01 1.691002e-01 (4 -> 12) -> Excitation energies: 29 5.481994e-01 1.491739e+01 8.154147e-02 (4 -> 11) -> Excitation energies: 30 5.493403e-01 1.494843e+01 4.323790e-02 (4 -> 11) +> Excitation energies: 29 5.481994e-01 1.491739e+01 8.154148e-02 (4 -> 11) +> Excitation energies: 30 5.493403e-01 1.494843e+01 4.323783e-02 (4 -> 11) > Excitation energies: 31 5.601524e-01 1.524264e+01 9.241162e-01 (4 -> 11) > Excitation energies: 32 5.875566e-01 1.598836e+01 9.205179e-01 (4 -> 12) > Excitation energies: 33 6.048784e-01 1.645971e+01 9.239951e-01 (4 -> 13) -> Excitation energies: 34 6.972933e-01 1.897447e+01 7.351587e-01 (3 -> 11) -> Excitation energies: 35 7.026344e-01 1.911981e+01 7.340221e-01 (2 -> 11) -> Excitation energies: 36 7.554056e-01 2.055580e+01 7.944994e-01 (3 -> 12) -> Excitation energies: 37 7.588666e-01 2.064998e+01 7.935936e-01 (2 -> 12) -> Excitation energies: 38 7.726070e-01 2.102388e+01 -7.300326e-01 (3 -> 13) -> Excitation energies: 39 7.781878e-01 2.117574e+01 7.287289e-01 (2 -> 13) +> Excitation energies: 34 6.972933e-01 1.897447e+01 7.351584e-01 (3 -> 11) +> Excitation energies: 35 7.026344e-01 1.911981e+01 7.340218e-01 (2 -> 11) +> Excitation energies: 36 7.554056e-01 2.055580e+01 7.944990e-01 (3 -> 12) +> Excitation energies: 37 7.588666e-01 2.064998e+01 7.935932e-01 (2 -> 12) +> Excitation energies: 38 7.726070e-01 2.102388e+01 -7.300323e-01 (3 -> 13) +> Excitation energies: 39 7.781878e-01 2.117574e+01 7.287286e-01 (2 -> 13) > Excitation energies: 40 8.680984e-01 2.362235e+01 9.345309e-01 (1 -> 11) > Excitation energies: 41 8.923153e-01 2.428133e+01 9.434648e-01 (1 -> 12) > Excitation energies: 42 9.114459e-01 2.480190e+01 9.226300e-01 (1 -> 13) @@ -62418,56 +62485,56 @@ < Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01 < Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01 < Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01 -> Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818533e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622250e-02 1.679196e+01 -> Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818532e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 -> Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818008e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 +> Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 +> Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 +> Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 -> Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231776e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130864e-02 1.920835e+01 -> Total dipole moment: 5 7.712393e+00 -1.979528e-01 -2.726921e-02 7.714981e+00 1.960295e+01 -5.031459e-01 -6.931144e-02 1.960953e+01 -> Total dipole moment: 6 7.707998e+00 -2.020815e-01 -2.061853e-02 7.710674e+00 1.959178e+01 -5.136400e-01 -5.240707e-02 1.959858e+01 +> Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 +> Total dipole moment: 5 7.712393e+00 -1.979528e-01 -2.726920e-02 7.714981e+00 1.960295e+01 -5.031459e-01 -6.931140e-02 1.960953e+01 +> Total dipole moment: 6 7.707998e+00 -2.020815e-01 -2.061853e-02 7.710674e+00 1.959178e+01 -5.136401e-01 -5.240708e-02 1.959858e+01 > Total dipole moment: 7 6.604900e+00 -1.655627e-01 -1.818462e-02 6.607000e+00 1.678799e+01 -4.208185e-01 -4.622071e-02 1.679332e+01 -> Total dipole moment: 8 6.614574e+00 -1.659228e-01 -1.814945e-02 6.616679e+00 1.681257e+01 -4.217338e-01 -4.613132e-02 1.681792e+01 -> Total dipole moment: 9 6.600211e+00 -1.688328e-01 -1.844720e-02 6.602396e+00 1.677607e+01 -4.291303e-01 -4.688813e-02 1.678162e+01 +> Total dipole moment: 8 6.614574e+00 -1.659228e-01 -1.814945e-02 6.616679e+00 1.681257e+01 -4.217338e-01 -4.613131e-02 1.681792e+01 +> Total dipole moment: 9 6.600211e+00 -1.688328e-01 -1.844720e-02 6.602396e+00 1.677607e+01 -4.291303e-01 -4.688811e-02 1.678162e+01 > Total dipole moment: 10 6.606466e+00 -1.656040e-01 -1.820316e-02 6.608566e+00 1.679197e+01 -4.209235e-01 -4.626782e-02 1.679730e+01 -> Total dipole moment: 11 6.606716e+00 -1.656150e-01 -1.818809e-02 6.608817e+00 1.679260e+01 -4.209513e-01 -4.622953e-02 1.679794e+01 -> Total dipole moment: 12 6.575041e+00 -1.730060e-01 -1.942471e-02 6.577345e+00 1.671209e+01 -4.397375e-01 -4.937270e-02 1.671795e+01 -> Total dipole moment: 13 6.502371e+00 -5.546913e-01 -4.341926e-02 6.526132e+00 1.652738e+01 -1.409885e+00 -1.103608e-01 1.658778e+01 -> Total dipole moment: 14 6.604311e+00 -1.668944e-01 -1.827551e-02 6.606445e+00 1.678649e+01 -4.242033e-01 -4.645171e-02 1.679191e+01 -> Total dipole moment: 15 6.605618e+00 -1.683874e-01 -1.854249e-02 6.607789e+00 1.678981e+01 -4.279982e-01 -4.713032e-02 1.679533e+01 -> Total dipole moment: 16 6.621620e+00 -1.994199e-01 -1.737152e-02 6.624645e+00 1.683048e+01 -5.068749e-01 -4.415401e-02 1.683817e+01 -> Total dipole moment: 17 6.687293e+00 -3.634079e-01 -1.362415e-02 6.697174e+00 1.699741e+01 -9.236910e-01 -3.462915e-02 1.702252e+01 -> Total dipole moment: 18 6.607329e+00 -1.586755e-01 -1.812033e-02 6.609258e+00 1.679416e+01 -4.033129e-01 -4.605729e-02 1.679906e+01 -> Total dipole moment: 19 6.692011e+00 -4.006168e-01 -1.303340e-02 6.704004e+00 1.700940e+01 -1.018266e+00 -3.312762e-02 1.703988e+01 -> Total dipole moment: 20 6.603423e+00 -1.482568e-01 -1.823531e-02 6.605113e+00 1.678423e+01 -3.768313e-01 -4.634954e-02 1.678852e+01 -> Total dipole moment: 21 6.428919e+00 2.107107e-01 -2.654796e-02 6.432426e+00 1.634069e+01 5.355732e-01 -6.747820e-02 1.634960e+01 -> Total dipole moment: 22 6.402873e+00 -2.115431e-01 -2.874008e-02 6.406431e+00 1.627448e+01 -5.376891e-01 -7.305000e-02 1.628353e+01 -> Total dipole moment: 23 6.358684e+00 -6.844724e-01 -1.004859e-02 6.395425e+00 1.616217e+01 -1.739756e+00 -2.554097e-02 1.625555e+01 -> Total dipole moment: 24 6.599466e+00 -1.657718e-01 -1.851902e-02 6.601574e+00 1.677417e+01 -4.213500e-01 -4.707066e-02 1.677953e+01 -> Total dipole moment: 25 6.264814e+00 7.842002e-01 -1.673223e-02 6.313727e+00 1.592357e+01 1.993238e+00 -4.252909e-02 1.604790e+01 -> Total dipole moment: 26 6.137968e+00 -2.237363e-01 -3.650852e-02 6.142153e+00 1.560116e+01 -5.686810e-01 -9.279542e-02 1.561180e+01 -> Total dipole moment: 27 6.519780e+00 -2.014720e-01 -2.078864e-02 6.522925e+00 1.657163e+01 -5.120909e-01 -5.283947e-02 1.657962e+01 -> Total dipole moment: 28 6.539886e+00 -1.930032e-01 -1.886457e-02 6.542761e+00 1.662274e+01 -4.905653e-01 -4.794897e-02 1.663004e+01 -> Total dipole moment: 29 6.596336e+00 -1.692159e-01 -1.841090e-02 6.598532e+00 1.676622e+01 -4.301040e-01 -4.679585e-02 1.677180e+01 -> Total dipole moment: 30 6.599561e+00 -1.674494e-01 -1.831691e-02 6.601710e+00 1.677441e+01 -4.256140e-01 -4.655696e-02 1.677988e+01 -> Total dipole moment: 31 5.564297e+00 -5.531926e-01 -4.559022e-02 5.591914e+00 1.414304e+01 -1.406076e+00 -1.158788e-01 1.421323e+01 -> Total dipole moment: 32 5.905350e+00 -6.414032e-01 -8.748159e-03 5.940087e+00 1.500991e+01 -1.630285e+00 -2.223561e-02 1.509820e+01 -> Total dipole moment: 33 5.747779e+00 7.652402e-01 -1.535551e-02 5.798516e+00 1.460940e+01 1.945047e+00 -3.902983e-02 1.473836e+01 -> Total dipole moment: 34 5.237380e+00 -6.346080e-01 -4.849372e-02 5.275911e+00 1.331210e+01 -1.613013e+00 -1.232588e-01 1.341003e+01 -> Total dipole moment: 35 5.244877e+00 -6.349183e-01 -4.825028e-02 5.283387e+00 1.333115e+01 -1.613802e+00 -1.226400e-01 1.342903e+01 -> Total dipole moment: 36 5.632726e+00 -6.695425e-01 -6.450343e-03 5.672383e+00 1.431696e+01 -1.701808e+00 -1.639514e-02 1.441776e+01 -> Total dipole moment: 37 5.640147e+00 -6.719002e-01 -5.429895e-03 5.680029e+00 1.433583e+01 -1.707800e+00 -1.380142e-02 1.443720e+01 -> Total dipole moment: 38 5.488683e+00 8.698658e-01 -1.264762e-02 5.557200e+00 1.395084e+01 2.210979e+00 -3.214704e-02 1.412500e+01 -> Total dipole moment: 39 5.497428e+00 8.701488e-01 -1.240529e-02 5.565881e+00 1.397307e+01 2.211698e+00 -3.153110e-02 1.414706e+01 -> Total dipole moment: 40 5.942470e+00 -5.868146e-01 -4.539514e-02 5.971546e+00 1.510425e+01 -1.491534e+00 -1.153830e-01 1.517816e+01 -> Total dipole moment: 41 6.252229e+00 -6.632941e-01 -6.783145e-03 6.287318e+00 1.589158e+01 -1.685926e+00 -1.724104e-02 1.598077e+01 -> Total dipole moment: 42 6.119066e+00 7.578015e-01 -1.426001e-02 6.165828e+00 1.555312e+01 1.926140e+00 -3.624535e-02 1.567197e+01 -> Total dipole moment: 43 7.184173e+00 -1.650147e-01 -9.513785e-03 7.186074e+00 1.826035e+01 -4.194255e-01 -2.418163e-02 1.826518e+01 -> Total dipole moment: 44 7.336541e+00 -1.836723e-01 -2.431399e-02 7.338880e+00 1.864763e+01 -4.668484e-01 -6.180001e-02 1.865358e+01 -> Total dipole moment: 45 7.337278e+00 -1.889535e-01 -1.587647e-02 7.339728e+00 1.864950e+01 -4.802720e-01 -4.035398e-02 1.865573e+01 -> Total dipole moment: 46 5.206186e+00 -3.328036e-01 -6.096049e-02 5.217169e+00 1.323281e+01 -8.459025e-01 -1.549461e-01 1.326072e+01 -> Total dipole moment: 47 5.592869e+00 -6.422950e-01 -4.863469e-02 5.629839e+00 1.421566e+01 -1.632551e+00 -1.236171e-01 1.430963e+01 -> Total dipole moment: 48 5.986898e+00 -6.821311e-01 -6.257915e-03 6.025636e+00 1.521718e+01 -1.733805e+00 -1.590604e-02 1.531564e+01 -> Total dipole moment: 49 5.845376e+00 8.571558e-01 -1.296493e-02 5.907901e+00 1.485747e+01 2.178673e+00 -3.295357e-02 1.501639e+01 +> Total dipole moment: 11 6.606716e+00 -1.656150e-01 -1.818809e-02 6.608817e+00 1.679260e+01 -4.209513e-01 -4.622952e-02 1.679794e+01 +> Total dipole moment: 12 6.575041e+00 -1.730060e-01 -1.942471e-02 6.577345e+00 1.671209e+01 -4.397375e-01 -4.937269e-02 1.671795e+01 +> Total dipole moment: 13 6.502371e+00 -5.546913e-01 -4.341873e-02 6.526132e+00 1.652738e+01 -1.409885e+00 -1.103594e-01 1.658778e+01 +> Total dipole moment: 14 6.604311e+00 -1.668944e-01 -1.827550e-02 6.606445e+00 1.678649e+01 -4.242033e-01 -4.645170e-02 1.679191e+01 +> Total dipole moment: 15 6.605618e+00 -1.683874e-01 -1.854248e-02 6.607789e+00 1.678981e+01 -4.279983e-01 -4.713029e-02 1.679533e+01 +> Total dipole moment: 16 6.621620e+00 -1.994199e-01 -1.737157e-02 6.624645e+00 1.683048e+01 -5.068749e-01 -4.415413e-02 1.683817e+01 +> Total dipole moment: 17 6.687293e+00 -3.634073e-01 -1.362443e-02 6.697174e+00 1.699741e+01 -9.236895e-01 -3.462986e-02 1.702252e+01 +> Total dipole moment: 18 6.607329e+00 -1.586755e-01 -1.812033e-02 6.609258e+00 1.679416e+01 -4.033129e-01 -4.605730e-02 1.679906e+01 +> Total dipole moment: 19 6.692011e+00 -4.006176e-01 -1.303371e-02 6.704005e+00 1.700940e+01 -1.018268e+00 -3.312839e-02 1.703988e+01 +> Total dipole moment: 20 6.603423e+00 -1.482567e-01 -1.823532e-02 6.605112e+00 1.678423e+01 -3.768309e-01 -4.634957e-02 1.678852e+01 +> Total dipole moment: 21 6.428919e+00 2.107107e-01 -2.654779e-02 6.432426e+00 1.634069e+01 5.355733e-01 -6.747777e-02 1.634960e+01 +> Total dipole moment: 22 6.402873e+00 -2.115431e-01 -2.873988e-02 6.406431e+00 1.627448e+01 -5.376891e-01 -7.304949e-02 1.628353e+01 +> Total dipole moment: 23 6.358684e+00 -6.844724e-01 -1.004928e-02 6.395425e+00 1.616217e+01 -1.739756e+00 -2.554273e-02 1.625555e+01 +> Total dipole moment: 24 6.599466e+00 -1.657718e-01 -1.851902e-02 6.601574e+00 1.677417e+01 -4.213500e-01 -4.707065e-02 1.677953e+01 +> Total dipole moment: 25 6.264814e+00 7.842002e-01 -1.673228e-02 6.313726e+00 1.592357e+01 1.993239e+00 -4.252923e-02 1.604790e+01 +> Total dipole moment: 26 6.137968e+00 -2.237363e-01 -3.650826e-02 6.142153e+00 1.560116e+01 -5.686811e-01 -9.279477e-02 1.561180e+01 +> Total dipole moment: 27 6.519780e+00 -2.014720e-01 -2.078859e-02 6.522925e+00 1.657163e+01 -5.120909e-01 -5.283933e-02 1.657962e+01 +> Total dipole moment: 28 6.539886e+00 -1.930032e-01 -1.886459e-02 6.542761e+00 1.662274e+01 -4.905653e-01 -4.794903e-02 1.663004e+01 +> Total dipole moment: 29 6.596336e+00 -1.692159e-01 -1.841089e-02 6.598532e+00 1.676622e+01 -4.301040e-01 -4.679583e-02 1.677180e+01 +> Total dipole moment: 30 6.599561e+00 -1.674494e-01 -1.831691e-02 6.601710e+00 1.677441e+01 -4.256140e-01 -4.655695e-02 1.677988e+01 +> Total dipole moment: 31 5.564297e+00 -5.531926e-01 -4.558969e-02 5.591914e+00 1.414304e+01 -1.406076e+00 -1.158775e-01 1.421323e+01 +> Total dipole moment: 32 5.905350e+00 -6.414032e-01 -8.748807e-03 5.940087e+00 1.500991e+01 -1.630285e+00 -2.223725e-02 1.509820e+01 +> Total dipole moment: 33 5.747779e+00 7.652402e-01 -1.535557e-02 5.798516e+00 1.460940e+01 1.945047e+00 -3.902996e-02 1.473836e+01 +> Total dipole moment: 34 5.237380e+00 -6.346080e-01 -4.849309e-02 5.275911e+00 1.331210e+01 -1.613013e+00 -1.232572e-01 1.341003e+01 +> Total dipole moment: 35 5.244877e+00 -6.349183e-01 -4.824966e-02 5.283387e+00 1.333115e+01 -1.613802e+00 -1.226384e-01 1.342903e+01 +> Total dipole moment: 36 5.632726e+00 -6.695425e-01 -6.451048e-03 5.672383e+00 1.431696e+01 -1.701808e+00 -1.639693e-02 1.441776e+01 +> Total dipole moment: 37 5.640147e+00 -6.719002e-01 -5.430607e-03 5.680029e+00 1.433583e+01 -1.707800e+00 -1.380323e-02 1.443720e+01 +> Total dipole moment: 38 5.488683e+00 8.698658e-01 -1.264768e-02 5.557200e+00 1.395084e+01 2.210979e+00 -3.214721e-02 1.412500e+01 +> Total dipole moment: 39 5.497428e+00 8.701488e-01 -1.240535e-02 5.565881e+00 1.397307e+01 2.211698e+00 -3.153127e-02 1.414706e+01 +> Total dipole moment: 40 5.942470e+00 -5.868146e-01 -4.539458e-02 5.971546e+00 1.510425e+01 -1.491534e+00 -1.153815e-01 1.517816e+01 +> Total dipole moment: 41 6.252229e+00 -6.632941e-01 -6.783827e-03 6.287319e+00 1.589158e+01 -1.685926e+00 -1.724277e-02 1.598077e+01 +> Total dipole moment: 42 6.119066e+00 7.578015e-01 -1.426005e-02 6.165828e+00 1.555312e+01 1.926140e+00 -3.624545e-02 1.567197e+01 +> Total dipole moment: 43 7.184173e+00 -1.650147e-01 -9.513771e-03 7.186074e+00 1.826035e+01 -4.194255e-01 -2.418160e-02 1.826518e+01 +> Total dipole moment: 44 7.336541e+00 -1.836723e-01 -2.431397e-02 7.338880e+00 1.864763e+01 -4.668484e-01 -6.179996e-02 1.865358e+01 +> Total dipole moment: 45 7.337278e+00 -1.889535e-01 -1.587648e-02 7.339728e+00 1.864950e+01 -4.802721e-01 -4.035399e-02 1.865573e+01 +> Total dipole moment: 46 5.206186e+00 -3.328036e-01 -6.096029e-02 5.217169e+00 1.323281e+01 -8.459025e-01 -1.549456e-01 1.326072e+01 +> Total dipole moment: 47 5.592869e+00 -6.422950e-01 -4.863407e-02 5.629839e+00 1.421566e+01 -1.632551e+00 -1.236155e-01 1.430963e+01 +> Total dipole moment: 48 5.986898e+00 -6.821311e-01 -6.258625e-03 6.025636e+00 1.521718e+01 -1.733805e+00 -1.590784e-02 1.531564e+01 +> Total dipole moment: 49 5.845376e+00 8.571559e-01 -1.296499e-02 5.907901e+00 1.485747e+01 2.178673e+00 -3.295374e-02 1.501639e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02 @@ -62520,54 +62587,54 @@ < Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 -> Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059085e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031717e-02 1.687115e+01 -> Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069396e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 -> Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803228e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583349e-03 1.928546e+01 -> Electronic dipole moment: 5 7.743002e+00 -1.863527e-01 -1.314822e-02 7.745255e+00 1.968075e+01 -4.736615e-01 -3.341945e-02 1.968648e+01 -> Electronic dipole moment: 6 7.738607e+00 -1.904814e-01 -6.497534e-03 7.740954e+00 1.966958e+01 -4.841556e-01 -1.651509e-02 1.967555e+01 -> Electronic dipole moment: 7 6.635510e+00 -1.539626e-01 -4.063632e-03 6.637297e+00 1.686579e+01 -3.913341e-01 -1.032872e-02 1.687033e+01 -> Electronic dipole moment: 8 6.645183e+00 -1.543227e-01 -4.028461e-03 6.646976e+00 1.689037e+01 -3.922493e-01 -1.023933e-02 1.689493e+01 -> Electronic dipole moment: 9 6.630820e+00 -1.572328e-01 -4.326213e-03 6.632685e+00 1.685387e+01 -3.996459e-01 -1.099614e-02 1.685861e+01 -> Electronic dipole moment: 10 6.637075e+00 -1.540040e-01 -4.082167e-03 6.638863e+00 1.686977e+01 -3.914391e-01 -1.037584e-02 1.687431e+01 +> Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 +> Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 +> Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 +> Electronic dipole moment: 5 7.743002e+00 -1.863527e-01 -1.314821e-02 7.745255e+00 1.968075e+01 -4.736615e-01 -3.341942e-02 1.968648e+01 +> Electronic dipole moment: 6 7.738607e+00 -1.904814e-01 -6.497536e-03 7.740954e+00 1.966958e+01 -4.841556e-01 -1.651509e-02 1.967555e+01 +> Electronic dipole moment: 7 6.635510e+00 -1.539626e-01 -4.063631e-03 6.637297e+00 1.686579e+01 -3.913341e-01 -1.032872e-02 1.687033e+01 +> Electronic dipole moment: 8 6.645183e+00 -1.543227e-01 -4.028460e-03 6.646976e+00 1.689037e+01 -3.922493e-01 -1.023933e-02 1.689493e+01 +> Electronic dipole moment: 9 6.630820e+00 -1.572328e-01 -4.326207e-03 6.632686e+00 1.685387e+01 -3.996459e-01 -1.099612e-02 1.685861e+01 +> Electronic dipole moment: 10 6.637075e+00 -1.540040e-01 -4.082166e-03 6.638863e+00 1.686977e+01 -3.914391e-01 -1.037583e-02 1.687431e+01 > Electronic dipole moment: 11 6.637325e+00 -1.540149e-01 -4.067101e-03 6.639113e+00 1.687040e+01 -3.914669e-01 -1.033754e-02 1.687495e+01 -> Electronic dipole moment: 12 6.605650e+00 -1.614059e-01 -5.303720e-03 6.607624e+00 1.678989e+01 -4.102531e-01 -1.348071e-02 1.679491e+01 -> Electronic dipole moment: 13 6.532981e+00 -5.430912e-01 -2.929827e-02 6.555581e+00 1.660518e+01 -1.380400e+00 -7.446879e-02 1.666263e+01 -> Electronic dipole moment: 14 6.634921e+00 -1.552943e-01 -4.154515e-03 6.636739e+00 1.686429e+01 -3.947189e-01 -1.055973e-02 1.686891e+01 -> Electronic dipole moment: 15 6.636227e+00 -1.567874e-01 -4.421499e-03 6.638080e+00 1.686761e+01 -3.985138e-01 -1.123833e-02 1.687232e+01 -> Electronic dipole moment: 16 6.652230e+00 -1.878198e-01 -3.250531e-03 6.654882e+00 1.690829e+01 -4.773905e-01 -8.262026e-03 1.691503e+01 -> Electronic dipole moment: 17 6.717903e+00 -3.518079e-01 4.968381e-04 6.727108e+00 1.707521e+01 -8.942066e-01 1.262837e-03 1.709861e+01 -> Electronic dipole moment: 18 6.637938e+00 -1.470754e-01 -3.999336e-03 6.639568e+00 1.687196e+01 -3.738285e-01 -1.016530e-02 1.687610e+01 -> Electronic dipole moment: 19 6.722620e+00 -3.890167e-01 1.087588e-03 6.733867e+00 1.708720e+01 -9.887820e-01 2.764374e-03 1.711579e+01 -> Electronic dipole moment: 20 6.634033e+00 -1.366567e-01 -4.114316e-03 6.635441e+00 1.686203e+01 -3.473469e-01 -1.045755e-02 1.686561e+01 -> Electronic dipole moment: 21 6.459529e+00 2.223107e-01 -1.242697e-02 6.463365e+00 1.641849e+01 5.650576e-01 -3.158621e-02 1.642824e+01 -> Electronic dipole moment: 22 6.433482e+00 -1.999431e-01 -1.461908e-02 6.436605e+00 1.635228e+01 -5.082047e-01 -3.715801e-02 1.636022e+01 -> Electronic dipole moment: 23 6.389293e+00 -6.728723e-01 4.072403e-03 6.424628e+00 1.623997e+01 -1.710271e+00 1.035102e-02 1.632978e+01 -> Electronic dipole moment: 24 6.630075e+00 -1.541717e-01 -4.398028e-03 6.631869e+00 1.685197e+01 -3.918655e-01 -1.117867e-02 1.685653e+01 -> Electronic dipole moment: 25 6.295423e+00 7.958002e-01 -2.611234e-03 6.345523e+00 1.600137e+01 2.022723e+00 -6.637097e-03 1.612871e+01 -> Electronic dipole moment: 26 6.168578e+00 -2.121362e-01 -2.238753e-02 6.172265e+00 1.567896e+01 -5.391966e-01 -5.690343e-02 1.568834e+01 -> Electronic dipole moment: 27 6.550389e+00 -1.898720e-01 -6.667650e-03 6.553144e+00 1.664943e+01 -4.826065e-01 -1.694748e-02 1.665643e+01 -> Electronic dipole moment: 28 6.570496e+00 -1.814031e-01 -4.743579e-03 6.573001e+00 1.670054e+01 -4.610809e-01 -1.205698e-02 1.670691e+01 -> Electronic dipole moment: 29 6.626945e+00 -1.576158e-01 -4.289908e-03 6.628821e+00 1.684402e+01 -4.006195e-01 -1.090386e-02 1.684879e+01 -> Electronic dipole moment: 30 6.630170e+00 -1.558493e-01 -4.195922e-03 6.632003e+00 1.685221e+01 -3.961296e-01 -1.066497e-02 1.685687e+01 -> Electronic dipole moment: 31 5.594907e+00 -5.415926e-01 -3.146923e-02 5.621147e+00 1.422084e+01 -1.376591e+00 -7.998682e-02 1.428753e+01 -> Electronic dipole moment: 32 5.935960e+00 -6.298031e-01 5.372833e-03 5.969280e+00 1.508771e+01 -1.600800e+00 1.365638e-02 1.517240e+01 -> Electronic dipole moment: 33 5.778388e+00 7.768402e-01 -1.234521e-03 5.830373e+00 1.468720e+01 1.974531e+00 -3.137840e-03 1.481933e+01 -> Electronic dipole moment: 34 5.267990e+00 -6.230079e-01 -3.437272e-02 5.304813e+00 1.338990e+01 -1.583529e+00 -8.736677e-02 1.348349e+01 -> Electronic dipole moment: 35 5.275486e+00 -6.233182e-01 -3.412929e-02 5.312292e+00 1.340895e+01 -1.584317e+00 -8.674802e-02 1.350250e+01 -> Electronic dipole moment: 36 5.663335e+00 -6.579425e-01 7.670649e-03 5.701431e+00 1.439476e+01 -1.672323e+00 1.949685e-02 1.449159e+01 -> Electronic dipole moment: 37 5.670756e+00 -6.603001e-01 8.691097e-03 5.709076e+00 1.441363e+01 -1.678316e+00 2.209057e-02 1.451103e+01 -> Electronic dipole moment: 38 5.519292e+00 8.814659e-01 1.473375e-03 5.589237e+00 1.402864e+01 2.240463e+00 3.744947e-03 1.420643e+01 -> Electronic dipole moment: 39 5.528038e+00 8.817489e-01 1.715707e-03 5.597918e+00 1.405087e+01 2.241182e+00 4.360893e-03 1.422849e+01 -> Electronic dipole moment: 40 5.973079e+00 -5.752145e-01 -3.127415e-02 6.000794e+00 1.518206e+01 -1.462050e+00 -7.949097e-02 1.525250e+01 -> Electronic dipole moment: 41 6.282839e+00 -6.516941e-01 7.337847e-03 6.316551e+00 1.596939e+01 -1.656441e+00 1.865095e-02 1.605507e+01 -> Electronic dipole moment: 42 6.149675e+00 7.694015e-01 -1.390225e-04 6.197619e+00 1.563092e+01 1.955624e+00 -3.533600e-04 1.575278e+01 -> Electronic dipole moment: 43 7.214782e+00 -1.534146e-01 4.607207e-03 7.216415e+00 1.833815e+01 -3.899411e-01 1.171036e-02 1.834230e+01 -> Electronic dipole moment: 44 7.367151e+00 -1.720722e-01 -1.019300e-02 7.369167e+00 1.872543e+01 -4.373640e-01 -2.590802e-02 1.873056e+01 -> Electronic dipole moment: 45 7.367888e+00 -1.773535e-01 -1.755482e-03 7.370022e+00 1.872731e+01 -4.507876e-01 -4.461990e-03 1.873273e+01 -> Electronic dipole moment: 46 5.236796e+00 -3.212035e-01 -4.683949e-02 5.246846e+00 1.331061e+01 -8.164181e-01 -1.190541e-01 1.333616e+01 -> Electronic dipole moment: 47 5.623478e+00 -6.306949e-01 -3.451370e-02 5.658841e+00 1.429346e+01 -1.603067e+00 -8.772510e-02 1.438334e+01 -> Electronic dipole moment: 48 6.017507e+00 -6.705310e-01 7.863077e-03 6.054756e+00 1.529498e+01 -1.704320e+00 1.998595e-02 1.538966e+01 -> Electronic dipole moment: 49 5.875985e+00 8.687559e-01 1.156062e-03 5.939860e+00 1.493527e+01 2.208158e+00 2.938417e-03 1.509762e+01 +> Electronic dipole moment: 12 6.605650e+00 -1.614059e-01 -5.303717e-03 6.607624e+00 1.678989e+01 -4.102531e-01 -1.348071e-02 1.679491e+01 +> Electronic dipole moment: 13 6.532981e+00 -5.430912e-01 -2.929774e-02 6.555581e+00 1.660518e+01 -1.380400e+00 -7.446745e-02 1.666263e+01 +> Electronic dipole moment: 14 6.634921e+00 -1.552943e-01 -4.154512e-03 6.636739e+00 1.686429e+01 -3.947189e-01 -1.055972e-02 1.686891e+01 +> Electronic dipole moment: 15 6.636227e+00 -1.567874e-01 -4.421491e-03 6.638080e+00 1.686761e+01 -3.985138e-01 -1.123831e-02 1.687232e+01 +> Electronic dipole moment: 16 6.652230e+00 -1.878198e-01 -3.250579e-03 6.654882e+00 1.690829e+01 -4.773905e-01 -8.262150e-03 1.691503e+01 +> Electronic dipole moment: 17 6.717903e+00 -3.518073e-01 4.965568e-04 6.727108e+00 1.707521e+01 -8.942051e-01 1.262122e-03 1.709861e+01 +> Electronic dipole moment: 18 6.637938e+00 -1.470754e-01 -3.999342e-03 6.639568e+00 1.687196e+01 -3.738284e-01 -1.016532e-02 1.687610e+01 +> Electronic dipole moment: 19 6.722621e+00 -3.890175e-01 1.087280e-03 6.733867e+00 1.708720e+01 -9.887841e-01 2.763591e-03 1.711579e+01 +> Electronic dipole moment: 20 6.634033e+00 -1.366566e-01 -4.114329e-03 6.635441e+00 1.686203e+01 -3.473465e-01 -1.045758e-02 1.686561e+01 +> Electronic dipole moment: 21 6.459529e+00 2.223108e-01 -1.242680e-02 6.463365e+00 1.641849e+01 5.650578e-01 -3.158579e-02 1.642824e+01 +> Electronic dipole moment: 22 6.433482e+00 -1.999431e-01 -1.461889e-02 6.436605e+00 1.635228e+01 -5.082047e-01 -3.715751e-02 1.636022e+01 +> Electronic dipole moment: 23 6.389293e+00 -6.728723e-01 4.071707e-03 6.424628e+00 1.623997e+01 -1.710271e+00 1.034925e-02 1.632978e+01 +> Electronic dipole moment: 24 6.630075e+00 -1.541717e-01 -4.398026e-03 6.631869e+00 1.685197e+01 -3.918656e-01 -1.117867e-02 1.685653e+01 +> Electronic dipole moment: 25 6.295423e+00 7.958003e-01 -2.611292e-03 6.345523e+00 1.600137e+01 2.022723e+00 -6.637244e-03 1.612871e+01 +> Electronic dipole moment: 26 6.168578e+00 -2.121363e-01 -2.238727e-02 6.172265e+00 1.567896e+01 -5.391967e-01 -5.690279e-02 1.568834e+01 +> Electronic dipole moment: 27 6.550389e+00 -1.898720e-01 -6.667597e-03 6.553144e+00 1.664943e+01 -4.826065e-01 -1.694735e-02 1.665643e+01 +> Electronic dipole moment: 28 6.570496e+00 -1.814031e-01 -4.743605e-03 6.573001e+00 1.670054e+01 -4.610809e-01 -1.205704e-02 1.670691e+01 +> Electronic dipole moment: 29 6.626945e+00 -1.576158e-01 -4.289904e-03 6.628821e+00 1.684402e+01 -4.006195e-01 -1.090385e-02 1.684879e+01 +> Electronic dipole moment: 30 6.630170e+00 -1.558493e-01 -4.195920e-03 6.632003e+00 1.685221e+01 -3.961296e-01 -1.066497e-02 1.685687e+01 +> Electronic dipole moment: 31 5.594907e+00 -5.415926e-01 -3.146870e-02 5.621147e+00 1.422084e+01 -1.376591e+00 -7.998547e-02 1.428753e+01 +> Electronic dipole moment: 32 5.935960e+00 -6.298031e-01 5.372182e-03 5.969280e+00 1.508771e+01 -1.600800e+00 1.365473e-02 1.517240e+01 +> Electronic dipole moment: 33 5.778388e+00 7.768403e-01 -1.234576e-03 5.830373e+00 1.468720e+01 1.974531e+00 -3.137981e-03 1.481933e+01 +> Electronic dipole moment: 34 5.267990e+00 -6.230080e-01 -3.437210e-02 5.304813e+00 1.338990e+01 -1.583529e+00 -8.736518e-02 1.348349e+01 +> Electronic dipole moment: 35 5.275486e+00 -6.233183e-01 -3.412867e-02 5.312292e+00 1.340895e+01 -1.584317e+00 -8.674644e-02 1.350250e+01 +> Electronic dipole moment: 36 5.663335e+00 -6.579425e-01 7.669942e-03 5.701431e+00 1.439476e+01 -1.672323e+00 1.949505e-02 1.449159e+01 +> Electronic dipole moment: 37 5.670756e+00 -6.603001e-01 8.690382e-03 5.709076e+00 1.441363e+01 -1.678316e+00 2.208875e-02 1.451103e+01 +> Electronic dipole moment: 38 5.519292e+00 8.814659e-01 1.473308e-03 5.589237e+00 1.402864e+01 2.240463e+00 3.744777e-03 1.420643e+01 +> Electronic dipole moment: 39 5.528038e+00 8.817489e-01 1.715637e-03 5.597918e+00 1.405087e+01 2.241183e+00 4.360716e-03 1.422849e+01 +> Electronic dipole moment: 40 5.973079e+00 -5.752145e-01 -3.127359e-02 6.000794e+00 1.518206e+01 -1.462050e+00 -7.948955e-02 1.525250e+01 +> Electronic dipole moment: 41 6.282839e+00 -6.516941e-01 7.337163e-03 6.316551e+00 1.596939e+01 -1.656441e+00 1.864921e-02 1.605507e+01 +> Electronic dipole moment: 42 6.149675e+00 7.694016e-01 -1.390649e-04 6.197619e+00 1.563092e+01 1.955624e+00 -3.534678e-04 1.575278e+01 +> Electronic dipole moment: 43 7.214782e+00 -1.534146e-01 4.607218e-03 7.216415e+00 1.833815e+01 -3.899411e-01 1.171038e-02 1.834230e+01 +> Electronic dipole moment: 44 7.367151e+00 -1.720722e-01 -1.019298e-02 7.369167e+00 1.872543e+01 -4.373640e-01 -2.590798e-02 1.873056e+01 +> Electronic dipole moment: 45 7.367888e+00 -1.773535e-01 -1.755488e-03 7.370022e+00 1.872731e+01 -4.507876e-01 -4.462005e-03 1.873273e+01 +> Electronic dipole moment: 46 5.236796e+00 -3.212035e-01 -4.683930e-02 5.246846e+00 1.331061e+01 -8.164181e-01 -1.190536e-01 1.333616e+01 +> Electronic dipole moment: 47 5.623478e+00 -6.306950e-01 -3.451308e-02 5.658841e+00 1.429346e+01 -1.603067e+00 -8.772351e-02 1.438334e+01 +> Electronic dipole moment: 48 6.017507e+00 -6.705310e-01 7.862364e-03 6.054756e+00 1.529498e+01 -1.704320e+00 1.998414e-02 1.538966e+01 +> Electronic dipole moment: 49 5.875985e+00 8.687559e-01 1.155995e-03 5.939860e+00 1.493527e+01 2.208158e+00 2.938248e-03 1.509762e+01 < Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 @@ -62617,65 +62684,65 @@ < Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 < Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 < Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 -> Transition dipole moment: 0 -> 1 -1.440158e-03 2.053947e-05 -2.962275e-06 1.440308e-03 -3.660518e-03 5.220613e-05 -7.529354e-06 3.660898e-03 -> Transition dipole moment: 0 -> 2 -3.433982e-02 4.445870e-04 -3.375065e-04 3.434436e-02 -8.728314e-02 1.130028e-03 -8.578561e-04 8.729467e-02 -> Transition dipole moment: 0 -> 3 -1.051677e-02 -7.623649e-05 -3.723982e-03 1.115690e-02 -2.673097e-02 -1.937739e-04 -9.465420e-03 2.835800e-02 -> Transition dipole moment: 0 -> 4 -1.147397e+00 1.667329e-02 -6.686222e-03 1.147537e+00 -2.916392e+00 4.237929e-02 -1.699468e-02 2.916749e+00 -> Transition dipole moment: 0 -> 5 6.282516e-02 -8.247390e-02 -1.468593e-01 1.797681e-01 1.596857e-01 -2.096278e-01 -3.732791e-01 4.569251e-01 -> Transition dipole moment: 0 -> 6 6.243022e-02 -1.529165e-01 7.275439e-02 1.804832e-01 1.586818e-01 -3.886751e-01 1.849232e-01 4.587427e-01 -> Transition dipole moment: 0 -> 7 -2.982809e-02 6.503329e-04 -1.612573e-03 2.987873e-02 -7.581546e-02 1.652982e-03 -4.098753e-03 7.594417e-02 -> Transition dipole moment: 0 -> 8 -1.287143e-01 3.920070e-04 6.747623e-04 1.287166e-01 -3.271591e-01 9.963827e-04 1.715075e-03 3.271651e-01 -> Transition dipole moment: 0 -> 9 6.129593e-02 -8.648814e-05 -9.156707e-04 6.130283e-02 1.557987e-01 -2.198310e-04 -2.327403e-03 1.558163e-01 -> Transition dipole moment: 0 -> 10 1.354177e-03 -1.508758e-03 -8.077721e-03 8.328249e-03 3.441976e-03 -3.834880e-03 -2.053152e-02 2.116830e-02 -> Transition dipole moment: 0 -> 11 5.900357e-03 -6.265404e-03 2.178888e-03 8.877896e-03 1.499721e-02 -1.592507e-02 5.538181e-03 2.256537e-02 -> Transition dipole moment: 0 -> 12 -1.198276e-03 -2.424526e-03 -3.891418e-02 3.900805e-02 -3.045715e-03 -6.162532e-03 -9.891000e-02 9.914859e-02 -> Transition dipole moment: 0 -> 13 1.558504e-01 6.446452e-01 -2.863050e-02 6.638346e-01 3.961322e-01 1.638525e+00 -7.277150e-02 1.687300e+00 -> Transition dipole moment: 0 -> 14 2.790698e-03 4.397034e-02 -7.572703e-03 4.470486e-02 7.093248e-03 1.117615e-01 -1.924790e-02 1.136284e-01 -> Transition dipole moment: 0 -> 15 -9.605300e-03 1.027933e-01 -1.487995e-03 1.032519e-01 -2.441424e-02 2.612747e-01 -3.782106e-03 2.624401e-01 -> Transition dipole moment: 0 -> 16 2.894975e-02 -2.096615e-02 7.709837e-02 8.498132e-02 7.358294e-02 -5.329064e-02 1.959645e-01 2.160010e-01 -> Transition dipole moment: 0 -> 17 -4.218296e-02 1.657757e-02 1.830171e-01 1.885457e-01 -1.072184e-01 4.213599e-02 4.651832e-01 4.792355e-01 -> Transition dipole moment: 0 -> 18 4.183889e-02 -3.578850e-02 2.564979e-02 6.073896e-02 1.063439e-01 -9.096532e-02 6.519528e-02 1.543831e-01 -> Transition dipole moment: 0 -> 19 3.182234e-02 -4.471983e-02 1.747860e-01 1.832012e-01 8.088433e-02 -1.136665e-01 4.442618e-01 4.656510e-01 -> Transition dipole moment: 0 -> 20 -5.861415e-02 6.423655e-02 4.737409e-02 9.902654e-02 -1.489823e-01 1.632730e-01 1.204129e-01 2.517004e-01 -> Transition dipole moment: 0 -> 21 -2.042757e-01 2.768711e-01 1.740636e-02 3.445129e-01 -5.192172e-01 7.037362e-01 4.424256e-02 8.756646e-01 -> Transition dipole moment: 0 -> 22 4.039214e-01 -6.932136e-02 -6.798471e-03 4.098831e-01 1.026666e+00 -1.761973e-01 -1.727999e-02 1.041819e+00 -> Transition dipole moment: 0 -> 23 -9.848076e-03 2.770492e-04 1.456351e-01 1.459679e-01 -2.503132e-02 7.041891e-04 3.701674e-01 3.710135e-01 -> Transition dipole moment: 0 -> 24 1.532503e-02 -1.181683e-03 -2.039776e-02 2.554059e-02 3.895235e-02 -3.003539e-03 -5.184594e-02 6.491771e-02 -> Transition dipole moment: 0 -> 25 4.775860e-02 -7.583492e-02 -6.904890e-03 8.988602e-02 1.213903e-01 -1.927532e-01 -1.755048e-02 2.284675e-01 -> Transition dipole moment: 0 -> 26 2.370056e-01 -1.050567e-01 -7.909068e-03 2.593668e-01 6.024083e-01 -2.670276e-01 -2.010285e-02 6.592448e-01 -> Transition dipole moment: 0 -> 27 7.253997e-02 1.705516e-02 1.294293e-03 7.452919e-02 1.843782e-01 4.334991e-02 3.289765e-03 1.894344e-01 -> Transition dipole moment: 0 -> 28 3.534327e-03 -3.094291e-03 -8.630509e-02 8.643283e-02 8.983364e-03 -7.864906e-03 -2.193657e-01 2.196904e-01 -> Transition dipole moment: 0 -> 29 2.048578e-02 3.421085e-03 7.449627e-03 2.206508e-02 5.206966e-02 8.695531e-03 1.893507e-02 5.608385e-02 -> Transition dipole moment: 0 -> 30 1.249793e-02 -4.414306e-04 -1.744864e-02 2.146738e-02 3.176657e-02 -1.122005e-03 -4.435004e-02 5.456464e-02 -> Transition dipole moment: 0 -> 31 3.032011e-01 -6.600872e-03 4.849953e-03 3.033117e-01 7.706604e-01 -1.677775e-02 1.232735e-02 7.709416e-01 -> Transition dipole moment: 0 -> 32 -6.020341e-03 -1.978507e-04 8.363402e-02 8.385065e-02 -1.530218e-02 -5.028863e-04 2.125765e-01 2.131271e-01 -> Transition dipole moment: 0 -> 33 8.958141e-02 -6.789109e-02 -1.593372e-03 1.124125e-01 2.276933e-01 -1.725620e-01 -4.049948e-03 2.857241e-01 -> Transition dipole moment: 0 -> 34 -1.611141e-04 4.706371e-03 -1.215593e-01 1.216505e-01 -4.095114e-04 1.196240e-02 -3.089730e-01 3.092048e-01 -> Transition dipole moment: 0 -> 35 1.885135e-02 3.607815e-02 2.188357e-02 4.621577e-02 4.791536e-02 9.170154e-02 5.562251e-02 1.174688e-01 -> Transition dipole moment: 0 -> 36 -6.695367e-02 -2.830607e-02 4.699901e-03 7.284310e-02 -1.701793e-01 -7.194687e-02 1.194596e-02 1.851487e-01 -> Transition dipole moment: 0 -> 37 1.805501e-02 6.945252e-03 1.398917e-02 2.387294e-02 4.589128e-02 1.765307e-02 3.555694e-02 6.067896e-02 -> Transition dipole moment: 0 -> 38 6.330163e-03 -3.313628e-03 5.201612e-04 7.163914e-03 1.608967e-02 -8.422405e-03 1.322118e-03 1.820886e-02 -> Transition dipole moment: 0 -> 39 -2.972905e-02 1.950172e-02 4.647096e-04 3.555770e-02 -7.556373e-02 4.956844e-02 1.181174e-03 9.037867e-02 -> Transition dipole moment: 0 -> 40 -6.361334e-01 -5.253138e-02 6.429548e-03 6.383311e-01 -1.616890e+00 -1.335215e-01 1.634228e-02 1.622476e+00 -> Transition dipole moment: 0 -> 41 1.832575e-02 7.261183e-04 -1.943014e-01 1.951650e-01 4.657942e-02 1.845609e-03 -4.938650e-01 4.960601e-01 -> Transition dipole moment: 0 -> 42 -2.876302e-01 2.817127e-01 9.393685e-04 4.026091e-01 -7.310833e-01 7.160425e-01 2.387637e-03 1.023331e+00 -> Transition dipole moment: 0 -> 43 4.122797e-01 -1.333862e-02 -4.049659e-03 4.125153e-01 1.047911e+00 -3.390340e-02 -1.029321e-02 1.048509e+00 -> Transition dipole moment: 0 -> 44 -3.738901e-03 2.396724e-02 1.521461e-01 1.540677e-01 -9.503339e-03 6.091867e-02 3.867170e-01 3.916011e-01 -> Transition dipole moment: 0 -> 45 -1.159783e-02 1.527651e-01 -3.511665e-02 1.571778e-01 -2.947874e-02 3.882902e-01 -8.925765e-02 3.995062e-01 -> Transition dipole moment: 0 -> 46 1.348911e-02 1.539307e-02 5.062106e-01 5.066242e-01 3.428591e-02 3.912528e-02 1.286659e+00 1.287710e+00 -> Transition dipole moment: 0 -> 47 -4.219865e-01 -4.545361e-02 2.330956e-03 4.244338e-01 -1.072583e+00 -1.155316e-01 5.924699e-03 1.078803e+00 -> Transition dipole moment: 0 -> 48 1.173071e-02 6.769804e-04 -1.459653e-01 1.464375e-01 2.981650e-02 1.720713e-03 -3.710069e-01 3.722070e-01 -> Transition dipole moment: 0 -> 49 -1.436932e-01 2.067926e-01 -1.384777e-03 2.518190e-01 -3.652316e-01 5.256144e-01 -3.519753e-03 6.400602e-01 +> Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 +> Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 +> Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 +> Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 +> Transition dipole moment: 0 -> 5 6.282513e-02 -8.247378e-02 -1.468593e-01 1.797681e-01 1.596856e-01 -2.096275e-01 -3.732792e-01 4.569251e-01 +> Transition dipole moment: 0 -> 6 6.243031e-02 -1.529166e-01 7.275429e-02 1.804833e-01 1.586821e-01 -3.886752e-01 1.849230e-01 4.587428e-01 +> Transition dipole moment: 0 -> 7 -2.982800e-02 6.503314e-04 -1.612575e-03 2.987864e-02 -7.581524e-02 1.652978e-03 -4.098758e-03 7.594394e-02 +> Transition dipole moment: 0 -> 8 -1.287143e-01 3.920062e-04 6.747639e-04 1.287166e-01 -3.271591e-01 9.963805e-04 1.715079e-03 3.271652e-01 +> Transition dipole moment: 0 -> 9 6.129593e-02 -8.649218e-05 -9.156722e-04 6.130283e-02 1.557987e-01 -2.198412e-04 -2.327407e-03 1.558163e-01 +> Transition dipole moment: 0 -> 10 1.354170e-03 -1.508752e-03 -8.077723e-03 8.328248e-03 3.441958e-03 -3.834865e-03 -2.053153e-02 2.116830e-02 +> Transition dipole moment: 0 -> 11 5.900355e-03 -6.265403e-03 2.178883e-03 8.877894e-03 1.499721e-02 -1.592507e-02 5.538170e-03 2.256536e-02 +> Transition dipole moment: 0 -> 12 -1.198299e-03 -2.424520e-03 -3.891418e-02 3.900805e-02 -3.045773e-03 -6.162517e-03 -9.891001e-02 9.914859e-02 +> Transition dipole moment: 0 -> 13 1.558504e-01 6.446452e-01 -2.863017e-02 6.638346e-01 3.961322e-01 1.638525e+00 -7.277065e-02 1.687300e+00 +> Transition dipole moment: 0 -> 14 2.790705e-03 4.397013e-02 -7.572676e-03 4.470465e-02 7.093267e-03 1.117609e-01 -1.924783e-02 1.136279e-01 +> Transition dipole moment: 0 -> 15 -9.605303e-03 1.027934e-01 -1.487961e-03 1.032519e-01 -2.441425e-02 2.612749e-01 -3.782022e-03 2.624403e-01 +> Transition dipole moment: 0 -> 16 2.894978e-02 -2.096607e-02 7.709837e-02 8.498131e-02 7.358301e-02 -5.329044e-02 1.959645e-01 2.160010e-01 +> Transition dipole moment: 0 -> 17 -4.218308e-02 1.657792e-02 1.830169e-01 1.885455e-01 -1.072187e-01 4.213687e-02 4.651826e-01 4.792351e-01 +> Transition dipole moment: 0 -> 18 4.183880e-02 -3.578841e-02 2.564969e-02 6.073880e-02 1.063437e-01 -9.096508e-02 6.519501e-02 1.543827e-01 +> Transition dipole moment: 0 -> 19 3.182219e-02 -4.471944e-02 1.747863e-01 1.832013e-01 8.088396e-02 -1.136655e-01 4.442624e-01 4.656513e-01 +> Transition dipole moment: 0 -> 20 -5.861424e-02 6.423672e-02 4.737405e-02 9.902669e-02 -1.489826e-01 1.632735e-01 1.204128e-01 2.517008e-01 +> Transition dipole moment: 0 -> 21 -2.042757e-01 2.768711e-01 1.740592e-02 3.445129e-01 -5.192171e-01 7.037363e-01 4.424145e-02 8.756646e-01 +> Transition dipole moment: 0 -> 22 4.039214e-01 -6.932136e-02 -6.798535e-03 4.098831e-01 1.026666e+00 -1.761973e-01 -1.728016e-02 1.041819e+00 +> Transition dipole moment: 0 -> 23 -9.847870e-03 2.770428e-04 1.456350e-01 1.459679e-01 -2.503079e-02 7.041726e-04 3.701674e-01 3.710134e-01 +> Transition dipole moment: 0 -> 24 1.532497e-02 -1.181693e-03 -2.039775e-02 2.554055e-02 3.895220e-02 -3.003564e-03 -5.184593e-02 6.491761e-02 +> Transition dipole moment: 0 -> 25 4.775863e-02 -7.583491e-02 -6.904879e-03 8.988603e-02 1.213904e-01 -1.927532e-01 -1.755046e-02 2.284675e-01 +> Transition dipole moment: 0 -> 26 2.370056e-01 -1.050567e-01 -7.908979e-03 2.593667e-01 6.024082e-01 -2.670276e-01 -2.010262e-02 6.592446e-01 +> Transition dipole moment: 0 -> 27 7.253997e-02 1.705517e-02 1.294282e-03 7.452920e-02 1.843782e-01 4.334992e-02 3.289738e-03 1.894344e-01 +> Transition dipole moment: 0 -> 28 3.534256e-03 -3.094244e-03 -8.630509e-02 8.643283e-02 8.983186e-03 -7.864785e-03 -2.193657e-01 2.196904e-01 +> Transition dipole moment: 0 -> 29 2.048578e-02 3.421080e-03 7.449610e-03 2.206508e-02 5.206968e-02 8.695520e-03 1.893502e-02 5.608386e-02 +> Transition dipole moment: 0 -> 30 1.249790e-02 -4.414153e-04 -1.744865e-02 2.146737e-02 3.176650e-02 -1.121966e-03 -4.435006e-02 5.456461e-02 +> Transition dipole moment: 0 -> 31 3.032011e-01 -6.600868e-03 4.849918e-03 3.033117e-01 7.706604e-01 -1.677774e-02 1.232726e-02 7.709416e-01 +> Transition dipole moment: 0 -> 32 -6.020205e-03 -1.978558e-04 8.363402e-02 8.385065e-02 -1.530184e-02 -5.028994e-04 2.125765e-01 2.131271e-01 +> Transition dipole moment: 0 -> 33 8.958141e-02 -6.789108e-02 -1.593351e-03 1.124125e-01 2.276933e-01 -1.725620e-01 -4.049896e-03 2.857241e-01 +> Transition dipole moment: 0 -> 34 -1.611060e-04 4.706372e-03 -1.215593e-01 1.216505e-01 -4.094907e-04 1.196241e-02 -3.089730e-01 3.092048e-01 +> Transition dipole moment: 0 -> 35 1.885135e-02 3.607815e-02 2.188350e-02 4.621573e-02 4.791536e-02 9.170153e-02 5.562232e-02 1.174687e-01 +> Transition dipole moment: 0 -> 36 -6.695369e-02 -2.830607e-02 4.699849e-03 7.284311e-02 -1.701793e-01 -7.194688e-02 1.194583e-02 1.851488e-01 +> Transition dipole moment: 0 -> 37 1.805497e-02 6.945243e-03 1.398919e-02 2.387290e-02 4.589115e-02 1.765305e-02 3.555698e-02 6.067888e-02 +> Transition dipole moment: 0 -> 38 6.330142e-03 -3.313628e-03 5.201632e-04 7.163895e-03 1.608962e-02 -8.422405e-03 1.322123e-03 1.820881e-02 +> Transition dipole moment: 0 -> 39 -2.972906e-02 1.950172e-02 4.647076e-04 3.555770e-02 -7.556374e-02 4.956844e-02 1.181169e-03 9.037867e-02 +> Transition dipole moment: 0 -> 40 -6.361334e-01 -5.253139e-02 6.429530e-03 6.383311e-01 -1.616890e+00 -1.335215e-01 1.634224e-02 1.622476e+00 +> Transition dipole moment: 0 -> 41 1.832528e-02 7.260810e-04 -1.943014e-01 1.951650e-01 4.657824e-02 1.845514e-03 -4.938649e-01 4.960600e-01 +> Transition dipole moment: 0 -> 42 -2.876303e-01 2.817127e-01 9.393925e-04 4.026091e-01 -7.310833e-01 7.160425e-01 2.387698e-03 1.023331e+00 +> Transition dipole moment: 0 -> 43 4.122797e-01 -1.333863e-02 -4.049663e-03 4.125153e-01 1.047911e+00 -3.390342e-02 -1.029322e-02 1.048509e+00 +> Transition dipole moment: 0 -> 44 -3.738888e-03 2.396710e-02 1.521461e-01 1.540677e-01 -9.503308e-03 6.091832e-02 3.867170e-01 3.916011e-01 +> Transition dipole moment: 0 -> 45 -1.159783e-02 1.527651e-01 -3.511655e-02 1.571778e-01 -2.947876e-02 3.882903e-01 -8.925739e-02 3.995062e-01 +> Transition dipole moment: 0 -> 46 1.348909e-02 1.539283e-02 5.062106e-01 5.066241e-01 3.428586e-02 3.912467e-02 1.286659e+00 1.287710e+00 +> Transition dipole moment: 0 -> 47 -4.219865e-01 -4.545361e-02 2.330978e-03 4.244338e-01 -1.072583e+00 -1.155316e-01 5.924755e-03 1.078803e+00 +> Transition dipole moment: 0 -> 48 1.173051e-02 6.769566e-04 -1.459653e-01 1.464375e-01 2.981598e-02 1.720652e-03 -3.710069e-01 3.722070e-01 +> Transition dipole moment: 0 -> 49 -1.436932e-01 2.067926e-01 -1.384742e-03 2.518190e-01 -3.652317e-01 5.256144e-01 -3.519664e-03 6.400602e-01 < Core kinetic: 2.613705e-05 7.112310e-04 < Core repulsion: 2.185451e+01 5.946963e+02 -> Core kinetic: 3.299553e-02 8.978614e-01 +> Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.677722e-07 -4.565350e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 -> Error: 2.438908e-02 6.636660e-01 +> Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 @@ -62684,14 +62751,14 @@ < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07 -> Atom coordinates: 0 C -7.192234e-05 3.785039e-02 -2.717625e-06 -3.805966e-05 2.002956e-02 -1.438105e-06 +> Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 -> Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856263e-03 -3.529272e-01 1.044723e+00 9.822921e-04 +> Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 -> Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.951708e-06 1.862289e+00 -1.045742e+00 -3.149508e-06 +> Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02 @@ -62702,14 +62769,14 @@ < Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03 < Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03 < Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04 -> Atom momenta: 0 C -4.520211e-03 3.558340e-03 -1.696231e-04 -3.766407e-01 2.964940e-01 -1.413362e-02 -> Atom momenta: 1 C 2.799726e-02 -1.431415e-03 -1.509818e-05 2.332835e+00 -1.192708e-01 -1.258036e-03 -> Atom momenta: 2 H -2.945682e-02 3.639870e-02 -1.779036e-04 -2.454451e+00 3.032874e+00 -1.482358e-02 -> Atom momenta: 3 H -3.029372e-02 -1.921426e-02 -2.830291e-02 -2.524185e+00 -1.601003e+00 -2.358303e+00 -> Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834232e-02 -2.567007e+00 -1.658237e+00 2.361587e+00 -> Atom momenta: 5 H 2.251611e-02 2.858364e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 +> Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 +> Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 +> Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 +> Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 +> Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 +> Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 -> Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197109e-05 1.918169e+00 -4.728505e+00 -2.663949e-03 +> Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 @@ -62724,30 +62791,30 @@ < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 -> Energy of MO: 0 occ -3.495133e+00 -9.510816e+01 -> Energy of MO: 1 occ -3.054185e+00 -8.310927e+01 -> Energy of MO: 2 occ -2.775202e+00 -7.551769e+01 +> Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 +> Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 +> Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 -> Energy of MO: 4 occ -2.678736e+00 -7.289270e+01 +> Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 -> Energy of MO: 6 occ -2.552994e+00 -6.947107e+01 -> Energy of MO: 7 unocc -2.493133e+00 -6.784215e+01 -> Energy of MO: 8 unocc -2.473060e+00 -6.729594e+01 +> Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 +> Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 +> Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 -> Energy of MO: 10 unocc -2.408761e+00 -6.554626e+01 -> Energy of MO: 11 unocc -2.068815e+00 -5.629577e+01 -> Energy of MO: 12 unocc -2.012525e+00 -5.476404e+01 -> Energy of MO: 13 unocc -1.993195e+00 -5.423802e+01 +> Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 +> Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 +> Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 +> Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 -> Electronic energy(SCF): 4.053806e+00 1.103106e+02 +> Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 -> Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.820532e-02 6.626175e+00 1.683669e+01 -4.226647e-01 -4.627331e-02 1.684206e+01 +> Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 -> Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.097196e-03 6.658114e+00 1.691868e+01 -3.928010e-01 -1.041404e-02 1.692324e+01 +> Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02 -> Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585927e-02 9.433774e-02 +> Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 @@ -62756,7 +62823,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910289e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -62813,51 +62880,51 @@ < Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11) < Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12) < Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13) -> Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.219225e-03 (6 -> 7) -> Excitation energies: 2 -3.680755e-02 -1.001592e+00 2.975141e-02 (6 -> 7) -> Excitation energies: 3 -1.874817e-02 -5.101678e-01 2.572048e-02 (6 -> 8) -> Excitation energies: 4 2.667119e-02 7.257658e-01 9.729428e-01 (6 -> 7) -> Excitation energies: 5 4.222434e-02 1.148992e+00 9.388153e-01 (6 -> 8) -> Excitation energies: 6 4.329582e-02 1.178149e+00 9.390631e-01 (6 -> 9) -> Excitation energies: 7 8.245031e-02 2.243605e+00 2.255503e-02 (6 -> 7) -> Excitation energies: 8 8.528798e-02 2.320823e+00 9.529393e-02 (6 -> 7) -> Excitation energies: 9 1.536047e-01 4.179829e+00 8.842223e-02 (6 -> 11) -> Excitation energies: 10 1.907214e-01 5.189836e+00 4.031562e-02 (6 -> 8) -> Excitation energies: 11 1.922646e-01 5.231827e+00 4.182527e-02 (6 -> 9) -> Excitation energies: 12 2.039826e-01 5.550692e+00 1.675180e-01 (6 -> 10) -> Excitation energies: 13 2.592757e-01 7.055308e+00 9.180807e-01 (5 -> 11) -> Excitation energies: 14 2.770452e-01 7.538843e+00 5.715829e-02 (5 -> 11) -> Excitation energies: 15 2.799818e-01 7.618754e+00 1.167459e-01 (5 -> 11) -> Excitation energies: 16 2.988689e-01 8.132703e+00 2.084596e-01 (5 -> 12) -> Excitation energies: 17 3.005068e-01 8.177272e+00 4.710377e-01 (5 -> 12) -> Excitation energies: 18 3.009089e-01 8.188213e+00 -9.208405e-02 (5 -> 13) -> Excitation energies: 19 3.015490e-01 8.205630e+00 7.625790e-01 (5 -> 12) -> Excitation energies: 20 3.028102e-01 8.239951e+00 1.978517e-01 (5 -> 12) -> Excitation energies: 21 3.038123e-01 8.267220e+00 6.889459e-01 (5 -> 13) -> Excitation energies: 22 3.394801e-01 9.237797e+00 5.604917e-01 (6 -> 11) -> Excitation energies: 23 3.486312e-01 9.486813e+00 9.225437e-01 (6 -> 12) -> Excitation energies: 24 3.631811e-01 9.882739e+00 8.778727e-02 (5 -> 10) -> Excitation energies: 25 3.681414e-01 1.001772e+01 8.783520e-01 (6 -> 13) -> Excitation energies: 26 4.116042e-01 1.120041e+01 6.042382e-01 (6 -> 11) -> Excitation energies: 27 4.881834e-01 1.328425e+01 2.574134e-01 (4 -> 11) -> Excitation energies: 28 5.313629e-01 1.445924e+01 1.672472e-01 (4 -> 12) -> Excitation energies: 29 5.481291e-01 1.491547e+01 -7.967790e-02 (4 -> 11) -> Excitation energies: 30 5.492970e-01 1.494725e+01 4.206600e-02 (4 -> 11) -> Excitation energies: 31 5.602870e-01 1.524631e+01 9.249833e-01 (4 -> 11) -> Excitation energies: 32 5.878512e-01 1.599637e+01 9.199012e-01 (4 -> 12) -> Excitation energies: 33 6.053075e-01 1.647139e+01 9.233357e-01 (4 -> 13) -> Excitation energies: 34 6.978916e-01 1.899075e+01 7.356711e-01 (3 -> 11) -> Excitation energies: 35 7.032198e-01 1.913574e+01 7.345303e-01 (2 -> 11) -> Excitation energies: 36 7.559748e-01 2.057129e+01 7.942910e-01 (3 -> 12) -> Excitation energies: 37 7.594386e-01 2.066554e+01 7.933688e-01 (2 -> 12) -> Excitation energies: 38 7.733058e-01 2.104289e+01 -7.306488e-01 (3 -> 13) -> Excitation energies: 39 7.788696e-01 2.119429e+01 7.293433e-01 (2 -> 13) -> Excitation energies: 40 8.683022e-01 2.362789e+01 9.348672e-01 (1 -> 11) -> Excitation energies: 41 8.928154e-01 2.429494e+01 9.433024e-01 (1 -> 12) -> Excitation energies: 42 9.120193e-01 2.481751e+01 9.229490e-01 (1 -> 13) +> Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) +> Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) +> Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) +> Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) +> Excitation energies: 5 4.222430e-02 1.148991e+00 9.388198e-01 (6 -> 8) +> Excitation energies: 6 4.329587e-02 1.178150e+00 9.390675e-01 (6 -> 9) +> Excitation energies: 7 8.245032e-02 2.243605e+00 2.255710e-02 (6 -> 7) +> Excitation energies: 8 8.528803e-02 2.320824e+00 9.529359e-02 (6 -> 7) +> Excitation energies: 9 1.536047e-01 4.179831e+00 8.842231e-02 (6 -> 11) +> Excitation energies: 10 1.907214e-01 5.189836e+00 4.031556e-02 (6 -> 8) +> Excitation energies: 11 1.922647e-01 5.231829e+00 4.182516e-02 (6 -> 9) +> Excitation energies: 12 2.039825e-01 5.550692e+00 1.675179e-01 (6 -> 10) +> Excitation energies: 13 2.592757e-01 7.055308e+00 9.180796e-01 (5 -> 11) +> Excitation energies: 14 2.770452e-01 7.538843e+00 5.717718e-02 (5 -> 11) +> Excitation energies: 15 2.799819e-01 7.618756e+00 1.167398e-01 (5 -> 11) +> Excitation energies: 16 2.988688e-01 8.132698e+00 2.084634e-01 (5 -> 12) +> Excitation energies: 17 3.005070e-01 8.177276e+00 4.710740e-01 (5 -> 12) +> Excitation energies: 18 3.009088e-01 8.188210e+00 -9.208112e-02 (5 -> 13) +> Excitation energies: 19 3.015490e-01 8.205631e+00 7.625642e-01 (5 -> 12) +> Excitation energies: 20 3.028104e-01 8.239957e+00 1.978083e-01 (5 -> 12) +> Excitation energies: 21 3.038123e-01 8.267220e+00 6.889447e-01 (5 -> 13) +> Excitation energies: 22 3.394801e-01 9.237797e+00 5.604921e-01 (6 -> 11) +> Excitation energies: 23 3.486312e-01 9.486812e+00 9.225423e-01 (6 -> 12) +> Excitation energies: 24 3.631809e-01 9.882736e+00 8.778764e-02 (5 -> 10) +> Excitation energies: 25 3.681414e-01 1.001772e+01 8.783530e-01 (6 -> 13) +> Excitation energies: 26 4.116042e-01 1.120041e+01 6.042384e-01 (6 -> 11) +> Excitation energies: 27 4.881835e-01 1.328425e+01 2.574137e-01 (4 -> 11) +> Excitation energies: 28 5.313629e-01 1.445924e+01 1.672471e-01 (4 -> 12) +> Excitation energies: 29 5.481292e-01 1.491547e+01 -7.968005e-02 (4 -> 11) +> Excitation energies: 30 5.492970e-01 1.494725e+01 4.206151e-02 (4 -> 11) +> Excitation energies: 31 5.602870e-01 1.524631e+01 9.249832e-01 (4 -> 11) +> Excitation energies: 32 5.878512e-01 1.599637e+01 9.199011e-01 (4 -> 12) +> Excitation energies: 33 6.053075e-01 1.647139e+01 9.233354e-01 (4 -> 13) +> Excitation energies: 34 6.978915e-01 1.899075e+01 7.356891e-01 (3 -> 11) +> Excitation energies: 35 7.032197e-01 1.913574e+01 7.345491e-01 (2 -> 11) +> Excitation energies: 36 7.559747e-01 2.057128e+01 7.943204e-01 (3 -> 12) +> Excitation energies: 37 7.594387e-01 2.066554e+01 7.933991e-01 (2 -> 12) +> Excitation energies: 38 7.733057e-01 2.104289e+01 -7.306664e-01 (3 -> 13) +> Excitation energies: 39 7.788695e-01 2.119429e+01 7.293617e-01 (2 -> 13) +> Excitation energies: 40 8.683022e-01 2.362789e+01 9.348673e-01 (1 -> 11) +> Excitation energies: 41 8.928154e-01 2.429494e+01 9.433020e-01 (1 -> 12) +> Excitation energies: 42 9.120193e-01 2.481751e+01 9.229489e-01 (1 -> 13) > Excitation energies: 43 9.741470e-01 2.650810e+01 9.731695e-01 (0 -> 7) -> Excitation energies: 44 1.005006e+00 2.734782e+01 9.934627e-01 (0 -> 8) -> Excitation energies: 45 1.006642e+00 2.739235e+01 9.942122e-01 (0 -> 9) +> Excitation energies: 44 1.005006e+00 2.734782e+01 9.934631e-01 (0 -> 8) +> Excitation energies: 45 1.006642e+00 2.739235e+01 9.942128e-01 (0 -> 9) > Excitation energies: 46 1.041179e+00 2.833215e+01 9.847637e-01 (0 -> 10) > Excitation energies: 47 1.378970e+00 3.752399e+01 9.848328e-01 (0 -> 11) > Excitation energies: 48 1.424406e+00 3.876037e+01 9.784856e-01 (0 -> 12) @@ -62912,56 +62979,56 @@ < Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01 < Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01 < Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01 -> Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.820532e-02 6.626175e+00 1.683669e+01 -4.226647e-01 -4.627331e-02 1.684206e+01 -> Total dipole moment: 1 6.624065e+00 -1.662891e-01 -1.820531e-02 6.626177e+00 1.683670e+01 -4.226648e-01 -4.627328e-02 1.684206e+01 -> Total dipole moment: 2 6.624966e+00 -1.662941e-01 -1.819987e-02 6.627077e+00 1.683899e+01 -4.226776e-01 -4.625946e-02 1.684435e+01 -> Total dipole moment: 3 6.624898e+00 -1.663109e-01 -1.821141e-02 6.627010e+00 1.683881e+01 -4.227202e-01 -4.628879e-02 1.684418e+01 -> Total dipole moment: 4 7.585500e+00 -1.716097e-01 -1.235207e-02 7.587451e+00 1.928042e+01 -4.361884e-01 -3.139583e-02 1.928538e+01 -> Total dipole moment: 5 7.735230e+00 -1.988049e-01 -2.723443e-02 7.737832e+00 1.966100e+01 -5.053116e-01 -6.922304e-02 1.966761e+01 -> Total dipole moment: 6 7.730353e+00 -2.026833e-01 -2.070102e-02 7.733037e+00 1.964860e+01 -5.151696e-01 -5.261675e-02 1.965542e+01 -> Total dipole moment: 7 6.624607e+00 -1.663118e-01 -1.820465e-02 6.626719e+00 1.683807e+01 -4.227224e-01 -4.627161e-02 1.684344e+01 -> Total dipole moment: 8 6.634241e+00 -1.666861e-01 -1.817155e-02 6.636359e+00 1.686256e+01 -4.236738e-01 -4.618748e-02 1.686795e+01 -> Total dipole moment: 9 6.619859e+00 -1.695819e-01 -1.847126e-02 6.622057e+00 1.682601e+01 -4.310342e-01 -4.694927e-02 1.683159e+01 -> Total dipole moment: 10 6.626246e+00 -1.663543e-01 -1.822351e-02 6.628359e+00 1.684224e+01 -4.228307e-01 -4.631954e-02 1.684761e+01 -> Total dipole moment: 11 6.626484e+00 -1.663664e-01 -1.820829e-02 6.628597e+00 1.684285e+01 -4.228614e-01 -4.628087e-02 1.684822e+01 -> Total dipole moment: 12 6.593901e+00 -1.739346e-01 -1.948807e-02 6.596223e+00 1.676003e+01 -4.420978e-01 -4.953374e-02 1.676593e+01 -> Total dipole moment: 13 6.515706e+00 -5.566071e-01 -4.397861e-02 6.539585e+00 1.656128e+01 -1.414755e+00 -1.117825e-01 1.662197e+01 -> Total dipole moment: 14 6.623941e+00 -1.677071e-01 -1.830265e-02 6.626089e+00 1.683638e+01 -4.262690e-01 -4.652069e-02 1.684184e+01 -> Total dipole moment: 15 6.625018e+00 -1.694323e-01 -1.859162e-02 6.627210e+00 1.683912e+01 -4.306540e-01 -4.725518e-02 1.684469e+01 -> Total dipole moment: 16 6.635833e+00 -1.883759e-01 -1.765066e-02 6.638530e+00 1.686661e+01 -4.788039e-01 -4.486350e-02 1.687346e+01 -> Total dipole moment: 17 6.675210e+00 -2.877488e-01 -1.528369e-02 6.681427e+00 1.696670e+01 -7.313845e-01 -3.884728e-02 1.698250e+01 -> Total dipole moment: 18 6.626340e+00 -1.608824e-01 -1.816558e-02 6.628317e+00 1.684248e+01 -4.089224e-01 -4.617230e-02 1.684751e+01 -> Total dipole moment: 19 6.738471e+00 -4.878396e-01 -1.106155e-02 6.756116e+00 1.712749e+01 -1.239965e+00 -2.811565e-02 1.717234e+01 -> Total dipole moment: 20 6.630012e+00 -1.728139e-01 -1.783504e-02 6.632288e+00 1.685181e+01 -4.392493e-01 -4.533216e-02 1.685760e+01 -> Total dipole moment: 21 6.434271e+00 2.263964e-01 -2.709455e-02 6.438310e+00 1.635429e+01 5.754423e-01 -6.886749e-02 1.636456e+01 -> Total dipole moment: 22 6.422868e+00 -2.081474e-01 -2.887169e-02 6.426305e+00 1.632531e+01 -5.290580e-01 -7.338453e-02 1.633404e+01 -> Total dipole moment: 23 6.378416e+00 -6.882361e-01 -9.719881e-03 6.415446e+00 1.621232e+01 -1.749322e+00 -2.470548e-02 1.630644e+01 -> Total dipole moment: 24 6.619171e+00 -1.663270e-01 -1.853660e-02 6.621287e+00 1.682426e+01 -4.227612e-01 -4.711534e-02 1.682964e+01 -> Total dipole moment: 25 6.284290e+00 7.885636e-01 -1.646175e-02 6.333593e+00 1.597308e+01 2.004329e+00 -4.184159e-02 1.609839e+01 -> Total dipole moment: 26 6.156029e+00 -2.233493e-01 -3.670783e-02 6.160189e+00 1.564707e+01 -5.676975e-01 -9.330203e-02 1.565764e+01 -> Total dipole moment: 27 6.540971e+00 -2.017415e-01 -2.082792e-02 6.544114e+00 1.662549e+01 -5.127760e-01 -5.293930e-02 1.663348e+01 -> Total dipole moment: 28 6.560099e+00 -1.935055e-01 -1.888229e-02 6.562979e+00 1.667411e+01 -4.918421e-01 -4.799400e-02 1.668143e+01 -> Total dipole moment: 29 6.616355e+00 -1.698543e-01 -1.842536e-02 6.618560e+00 1.681710e+01 -4.317266e-01 -4.683261e-02 1.682271e+01 -> Total dipole moment: 30 6.619174e+00 -1.682484e-01 -1.833645e-02 6.621337e+00 1.682426e+01 -4.276448e-01 -4.660660e-02 1.682976e+01 -> Total dipole moment: 31 5.580391e+00 -5.575665e-01 -4.626151e-02 5.608367e+00 1.418394e+01 -1.417193e+00 -1.175851e-01 1.425505e+01 -> Total dipole moment: 32 5.925367e+00 -6.450885e-01 -8.472649e-03 5.960385e+00 1.506078e+01 -1.639652e+00 -2.153533e-02 1.514979e+01 -> Total dipole moment: 33 5.768136e+00 7.693759e-01 -1.511777e-02 5.819240e+00 1.466114e+01 1.955559e+00 -3.842554e-02 1.479104e+01 -> Total dipole moment: 34 5.249425e+00 -6.378975e-01 -4.919371e-02 5.288269e+00 1.334271e+01 -1.621374e+00 -1.250380e-01 1.344144e+01 -> Total dipole moment: 35 5.256893e+00 -6.382022e-01 -4.894684e-02 5.295717e+00 1.336169e+01 -1.622149e+00 -1.244105e-01 1.346037e+01 -> Total dipole moment: 36 5.646598e+00 -6.732031e-01 -6.126090e-03 5.686590e+00 1.435222e+01 -1.711112e+00 -1.557097e-02 1.445387e+01 -> Total dipole moment: 37 5.654022e+00 -6.755382e-01 -5.110755e-03 5.694238e+00 1.437109e+01 -1.717047e+00 -1.299025e-02 1.447331e+01 -> Total dipole moment: 38 5.502587e+00 8.741854e-01 -1.237047e-02 5.571608e+00 1.398618e+01 2.221958e+00 -3.144259e-02 1.416162e+01 -> Total dipole moment: 39 5.511294e+00 8.744753e-01 -1.212247e-02 5.580252e+00 1.400832e+01 2.222695e+00 -3.081224e-02 1.418359e+01 -> Total dipole moment: 40 5.954329e+00 -5.904773e-01 -4.605332e-02 5.983712e+00 1.513440e+01 -1.500844e+00 -1.170559e-01 1.520908e+01 -> Total dipole moment: 41 6.266199e+00 -6.667266e-01 -6.476328e-03 6.301572e+00 1.592709e+01 -1.694650e+00 -1.646119e-02 1.601700e+01 -> Total dipole moment: 42 6.133676e+00 7.634533e-01 -1.397192e-02 6.181022e+00 1.559025e+01 1.940505e+00 -3.551309e-02 1.571059e+01 -> Total dipole moment: 43 7.207566e+00 -1.661726e-01 -9.603809e-03 7.209488e+00 1.831981e+01 -4.223686e-01 -2.441045e-02 1.832469e+01 -> Total dipole moment: 44 7.355134e+00 -1.844122e-01 -2.430457e-02 7.357486e+00 1.869489e+01 -4.687292e-01 -6.177606e-02 1.870087e+01 -> Total dipole moment: 45 7.354986e+00 -1.894470e-01 -1.592110e-02 7.357442e+00 1.869451e+01 -4.815263e-01 -4.046740e-02 1.870076e+01 -> Total dipole moment: 46 5.226025e+00 -3.332245e-01 -6.104279e-02 5.236993e+00 1.328323e+01 -8.469725e-01 -1.551553e-01 1.331111e+01 -> Total dipole moment: 47 5.605419e+00 -6.456200e-01 -4.933274e-02 5.642693e+00 1.424756e+01 -1.641003e+00 -1.253913e-01 1.434230e+01 -> Total dipole moment: 48 6.001332e+00 -6.857760e-01 -5.935844e-03 6.040390e+00 1.525387e+01 -1.743069e+00 -1.508741e-02 1.535314e+01 -> Total dipole moment: 49 5.859807e+00 8.615091e-01 -1.268535e-02 5.922812e+00 1.489415e+01 2.189738e+00 -3.224296e-02 1.505429e+01 +> Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 +> Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 +> Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 +> Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 +> Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 +> Total dipole moment: 5 7.735229e+00 -1.988038e-01 -2.722503e-02 7.737832e+00 1.966100e+01 -5.053090e-01 -6.919914e-02 1.966761e+01 +> Total dipole moment: 6 7.730352e+00 -2.026823e-01 -2.069151e-02 7.733037e+00 1.964860e+01 -5.151671e-01 -5.259259e-02 1.965542e+01 +> Total dipole moment: 7 6.624606e+00 -1.663118e-01 -1.819836e-02 6.626719e+00 1.683807e+01 -4.227226e-01 -4.625564e-02 1.684344e+01 +> Total dipole moment: 8 6.634240e+00 -1.666861e-01 -1.816528e-02 6.636358e+00 1.686256e+01 -4.236740e-01 -4.617156e-02 1.686794e+01 +> Total dipole moment: 9 6.619859e+00 -1.695819e-01 -1.846527e-02 6.622056e+00 1.682601e+01 -4.310344e-01 -4.693405e-02 1.683159e+01 +> Total dipole moment: 10 6.626246e+00 -1.663544e-01 -1.821722e-02 6.628359e+00 1.684224e+01 -4.228308e-01 -4.630355e-02 1.684761e+01 +> Total dipole moment: 11 6.626484e+00 -1.663665e-01 -1.820200e-02 6.628597e+00 1.684285e+01 -4.228616e-01 -4.626489e-02 1.684822e+01 +> Total dipole moment: 12 6.593900e+00 -1.739347e-01 -1.948138e-02 6.596223e+00 1.676003e+01 -4.420979e-01 -4.951674e-02 1.676593e+01 +> Total dipole moment: 13 6.515706e+00 -5.566062e-01 -4.400741e-02 6.539585e+00 1.656128e+01 -1.414752e+00 -1.118557e-01 1.662197e+01 +> Total dipole moment: 14 6.623940e+00 -1.677079e-01 -1.829655e-02 6.626088e+00 1.683638e+01 -4.262710e-01 -4.650521e-02 1.684184e+01 +> Total dipole moment: 15 6.625017e+00 -1.694321e-01 -1.858587e-02 6.627209e+00 1.683912e+01 -4.306534e-01 -4.724059e-02 1.684469e+01 +> Total dipole moment: 16 6.635833e+00 -1.883775e-01 -1.764205e-02 6.638530e+00 1.686661e+01 -4.788079e-01 -4.484162e-02 1.687346e+01 +> Total dipole moment: 17 6.675216e+00 -2.877681e-01 -1.526495e-02 6.681434e+00 1.696671e+01 -7.314336e-01 -3.879963e-02 1.698251e+01 +> Total dipole moment: 18 6.626341e+00 -1.608857e-01 -1.815906e-02 6.628319e+00 1.684248e+01 -4.089308e-01 -4.615574e-02 1.684751e+01 +> Total dipole moment: 19 6.738468e+00 -4.878285e-01 -1.102426e-02 6.756112e+00 1.712748e+01 -1.239937e+00 -2.802089e-02 1.717233e+01 +> Total dipole moment: 20 6.630006e+00 -1.728000e-01 -1.782724e-02 6.632281e+00 1.685180e+01 -4.392140e-01 -4.531232e-02 1.685758e+01 +> Total dipole moment: 21 6.434271e+00 2.263956e-01 -2.710278e-02 6.438309e+00 1.635429e+01 5.754404e-01 -6.888841e-02 1.636455e+01 +> Total dipole moment: 22 6.422868e+00 -2.081475e-01 -2.887821e-02 6.426304e+00 1.632530e+01 -5.290582e-01 -7.340111e-02 1.633404e+01 +> Total dipole moment: 23 6.378415e+00 -6.882347e-01 -9.661366e-03 6.415446e+00 1.621232e+01 -1.749318e+00 -2.455675e-02 1.630644e+01 +> Total dipole moment: 24 6.619170e+00 -1.663262e-01 -1.853028e-02 6.621286e+00 1.682426e+01 -4.227591e-01 -4.709929e-02 1.682963e+01 +> Total dipole moment: 25 6.284292e+00 7.885625e-01 -1.645532e-02 6.333595e+00 1.597308e+01 2.004326e+00 -4.182527e-02 1.609840e+01 +> Total dipole moment: 26 6.156049e+00 -2.233473e-01 -3.671585e-02 6.160208e+00 1.564712e+01 -5.676924e-01 -9.332240e-02 1.565769e+01 +> Total dipole moment: 27 6.540970e+00 -2.017416e-01 -2.082500e-02 6.544114e+00 1.662549e+01 -5.127761e-01 -5.293189e-02 1.663348e+01 +> Total dipole moment: 28 6.560098e+00 -1.935055e-01 -1.887371e-02 6.562979e+00 1.667411e+01 -4.918421e-01 -4.797221e-02 1.668143e+01 +> Total dipole moment: 29 6.616354e+00 -1.698545e-01 -1.841932e-02 6.618559e+00 1.681710e+01 -4.317273e-01 -4.681724e-02 1.682270e+01 +> Total dipole moment: 30 6.619174e+00 -1.682482e-01 -1.833014e-02 6.621337e+00 1.682426e+01 -4.276443e-01 -4.659057e-02 1.682976e+01 +> Total dipole moment: 31 5.580392e+00 -5.575662e-01 -4.629021e-02 5.608369e+00 1.418394e+01 -1.417192e+00 -1.176580e-01 1.425505e+01 +> Total dipole moment: 32 5.925366e+00 -6.450887e-01 -8.419617e-03 5.960384e+00 1.506078e+01 -1.639652e+00 -2.140053e-02 1.514979e+01 +> Total dipole moment: 33 5.768136e+00 7.693737e-01 -1.511339e-02 5.819240e+00 1.466114e+01 1.955553e+00 -3.841441e-02 1.479104e+01 +> Total dipole moment: 34 5.249426e+00 -6.378960e-01 -4.922888e-02 5.288271e+00 1.334271e+01 -1.621370e+00 -1.251274e-01 1.344145e+01 +> Total dipole moment: 35 5.256893e+00 -6.382007e-01 -4.898194e-02 5.295717e+00 1.336169e+01 -1.622145e+00 -1.244997e-01 1.346037e+01 +> Total dipole moment: 36 5.646599e+00 -6.732037e-01 -6.069499e-03 5.686591e+00 1.435222e+01 -1.711113e+00 -1.542713e-02 1.445388e+01 +> Total dipole moment: 37 5.654020e+00 -6.755385e-01 -5.053647e-03 5.694236e+00 1.437109e+01 -1.717048e+00 -1.284509e-02 1.447331e+01 +> Total dipole moment: 38 5.502587e+00 8.741844e-01 -1.236627e-02 5.571608e+00 1.398618e+01 2.221955e+00 -3.143194e-02 1.416162e+01 +> Total dipole moment: 39 5.511294e+00 8.744742e-01 -1.211810e-02 5.580252e+00 1.400831e+01 2.222692e+00 -3.080115e-02 1.418359e+01 +> Total dipole moment: 40 5.954329e+00 -5.904760e-01 -4.608417e-02 5.983712e+00 1.513440e+01 -1.500841e+00 -1.171343e-01 1.520908e+01 +> Total dipole moment: 41 6.266198e+00 -6.667264e-01 -6.421244e-03 6.301571e+00 1.592709e+01 -1.694650e+00 -1.632118e-02 1.601700e+01 +> Total dipole moment: 42 6.133675e+00 7.634518e-01 -1.396868e-02 6.181022e+00 1.559025e+01 1.940501e+00 -3.550484e-02 1.571059e+01 +> Total dipole moment: 43 7.207565e+00 -1.661729e-01 -9.599941e-03 7.209487e+00 1.831981e+01 -4.223696e-01 -2.440062e-02 1.832469e+01 +> Total dipole moment: 44 7.355135e+00 -1.844123e-01 -2.429800e-02 7.357486e+00 1.869489e+01 -4.687294e-01 -6.175937e-02 1.870087e+01 +> Total dipole moment: 45 7.354986e+00 -1.894471e-01 -1.591459e-02 7.357443e+00 1.869451e+01 -4.815265e-01 -4.045086e-02 1.870076e+01 +> Total dipole moment: 46 5.226025e+00 -3.332243e-01 -6.103425e-02 5.236993e+00 1.328323e+01 -8.469719e-01 -1.551336e-01 1.331111e+01 +> Total dipole moment: 47 5.605419e+00 -6.456185e-01 -4.936773e-02 5.642693e+00 1.424756e+01 -1.640999e+00 -1.254803e-01 1.434230e+01 +> Total dipole moment: 48 6.001331e+00 -6.857763e-01 -5.878797e-03 6.040389e+00 1.525387e+01 -1.743070e+00 -1.494242e-02 1.535314e+01 +> Total dipole moment: 49 5.859807e+00 8.615080e-01 -1.268111e-02 5.922812e+00 1.489415e+01 2.189735e+00 -3.223218e-02 1.505429e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02 @@ -63012,56 +63079,56 @@ < Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01 < Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 < Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 -> Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.097196e-03 6.658114e+00 1.691868e+01 -3.928010e-01 -1.041404e-02 1.692324e+01 -> Electronic dipole moment: 1 6.656321e+00 -1.545398e-01 -4.097187e-03 6.658116e+00 1.691868e+01 -3.928010e-01 -1.041401e-02 1.692325e+01 -> Electronic dipole moment: 2 6.657222e+00 -1.545448e-01 -4.091749e-03 6.659017e+00 1.692097e+01 -3.928138e-01 -1.040019e-02 1.692554e+01 -> Electronic dipole moment: 3 6.657154e+00 -1.545616e-01 -4.103288e-03 6.658949e+00 1.692080e+01 -3.928564e-01 -1.042952e-02 1.692536e+01 -> Electronic dipole moment: 4 7.617756e+00 -1.598604e-01 1.756052e-03 7.619434e+00 1.936241e+01 -4.063247e-01 4.463439e-03 1.936667e+01 -> Electronic dipole moment: 5 7.767486e+00 -1.870555e-01 -1.312631e-02 7.769749e+00 1.974298e+01 -4.754479e-01 -3.336376e-02 1.974874e+01 -> Electronic dipole moment: 6 7.762609e+00 -1.909339e-01 -6.592897e-03 7.764959e+00 1.973059e+01 -4.853058e-01 -1.675748e-02 1.973656e+01 -> Electronic dipole moment: 7 6.656863e+00 -1.545625e-01 -4.096528e-03 6.658658e+00 1.692006e+01 -3.928586e-01 -1.041234e-02 1.692462e+01 -> Electronic dipole moment: 8 6.666497e+00 -1.549368e-01 -4.063428e-03 6.668298e+00 1.694455e+01 -3.938100e-01 -1.032821e-02 1.694913e+01 -> Electronic dipole moment: 9 6.652115e+00 -1.578326e-01 -4.363139e-03 6.653989e+00 1.690799e+01 -4.011704e-01 -1.108999e-02 1.691276e+01 -> Electronic dipole moment: 10 6.658503e+00 -1.546050e-01 -4.115385e-03 6.660299e+00 1.692423e+01 -3.929669e-01 -1.046027e-02 1.692879e+01 -> Electronic dipole moment: 11 6.658740e+00 -1.546171e-01 -4.100172e-03 6.660537e+00 1.692483e+01 -3.929976e-01 -1.042160e-02 1.692940e+01 -> Electronic dipole moment: 12 6.626157e+00 -1.621853e-01 -5.379947e-03 6.628144e+00 1.684201e+01 -4.122340e-01 -1.367446e-02 1.684706e+01 -> Electronic dipole moment: 13 6.547962e+00 -5.448578e-01 -2.987049e-02 6.570660e+00 1.664326e+01 -1.384891e+00 -7.592323e-02 1.670095e+01 -> Electronic dipole moment: 14 6.656197e+00 -1.559578e-01 -4.194525e-03 6.658025e+00 1.691837e+01 -3.964052e-01 -1.066142e-02 1.692302e+01 -> Electronic dipole moment: 15 6.657274e+00 -1.576830e-01 -4.483496e-03 6.659142e+00 1.692111e+01 -4.007902e-01 -1.139591e-02 1.692586e+01 -> Electronic dipole moment: 16 6.668089e+00 -1.766266e-01 -3.542535e-03 6.670429e+00 1.694860e+01 -4.489401e-01 -9.004228e-03 1.695454e+01 -> Electronic dipole moment: 17 6.707466e+00 -2.759994e-01 -1.175572e-03 6.713142e+00 1.704868e+01 -7.015207e-01 -2.988007e-03 1.706311e+01 -> Electronic dipole moment: 18 6.658596e+00 -1.491331e-01 -4.057455e-03 6.660267e+00 1.692447e+01 -3.790586e-01 -1.031302e-02 1.692871e+01 -> Electronic dipole moment: 19 6.770727e+00 -4.760903e-01 3.046573e-03 6.787446e+00 1.720948e+01 -1.210101e+00 7.743618e-03 1.725197e+01 -> Electronic dipole moment: 20 6.662268e+00 -1.610646e-01 -3.726922e-03 6.664216e+00 1.693380e+01 -4.093856e-01 -9.472892e-03 1.693875e+01 -> Electronic dipole moment: 21 6.466528e+00 2.381457e-01 -1.298643e-02 6.470924e+00 1.643628e+01 6.053061e-01 -3.300822e-02 1.644745e+01 -> Electronic dipole moment: 22 6.455125e+00 -1.963981e-01 -1.476357e-02 6.458128e+00 1.640729e+01 -4.991942e-01 -3.752525e-02 1.641493e+01 -> Electronic dipole moment: 23 6.410672e+00 -6.764868e-01 4.388239e-03 6.446268e+00 1.629431e+01 -1.719458e+00 1.115379e-02 1.638478e+01 -> Electronic dipole moment: 24 6.651427e+00 -1.545777e-01 -4.428476e-03 6.653225e+00 1.690625e+01 -3.928974e-01 -1.125607e-02 1.691081e+01 -> Electronic dipole moment: 25 6.316546e+00 8.003129e-01 -2.353626e-03 6.367045e+00 1.605506e+01 2.034193e+00 -5.982321e-03 1.618342e+01 -> Electronic dipole moment: 26 6.188286e+00 -2.116000e-01 -2.259971e-02 6.191943e+00 1.572906e+01 -5.378337e-01 -5.744275e-02 1.573835e+01 -> Electronic dipole moment: 27 6.573227e+00 -1.899922e-01 -6.719797e-03 6.575975e+00 1.670748e+01 -4.829122e-01 -1.708002e-02 1.671447e+01 -> Electronic dipole moment: 28 6.592355e+00 -1.817562e-01 -4.774168e-03 6.594862e+00 1.675610e+01 -4.619783e-01 -1.213473e-02 1.676247e+01 -> Electronic dipole moment: 29 6.648611e+00 -1.581050e-01 -4.317244e-03 6.650492e+00 1.689909e+01 -4.018628e-01 -1.097334e-02 1.690387e+01 -> Electronic dipole moment: 30 6.651430e+00 -1.564991e-01 -4.228325e-03 6.653272e+00 1.690625e+01 -3.977810e-01 -1.074733e-02 1.691093e+01 -> Electronic dipole moment: 31 5.612647e+00 -5.458172e-01 -3.215339e-02 5.639216e+00 1.426593e+01 -1.387329e+00 -8.172579e-02 1.433346e+01 -> Electronic dipole moment: 32 5.957624e+00 -6.333392e-01 5.635471e-03 5.991196e+00 1.514277e+01 -1.609788e+00 1.432394e-02 1.522810e+01 -> Electronic dipole moment: 33 5.800392e+00 7.811252e-01 -1.009647e-03 5.852752e+00 1.474313e+01 1.985423e+00 -2.566268e-03 1.487621e+01 -> Electronic dipole moment: 34 5.281681e+00 -6.261482e-01 -3.508558e-02 5.318782e+00 1.342470e+01 -1.591510e+00 -8.917868e-02 1.351900e+01 -> Electronic dipole moment: 35 5.289149e+00 -6.264529e-01 -3.483872e-02 5.326233e+00 1.344368e+01 -1.592285e+00 -8.855122e-02 1.353794e+01 -> Electronic dipole moment: 36 5.678854e+00 -6.614538e-01 7.982031e-03 5.717252e+00 1.443421e+01 -1.681248e+00 2.028830e-02 1.453181e+01 -> Electronic dipole moment: 37 5.686278e+00 -6.637888e-01 8.997365e-03 5.724898e+00 1.445308e+01 -1.687183e+00 2.286903e-02 1.455124e+01 -> Electronic dipole moment: 38 5.534843e+00 8.859347e-01 1.737654e-03 5.605298e+00 1.406817e+01 2.251822e+00 4.416678e-03 1.424725e+01 -> Electronic dipole moment: 39 5.543550e+00 8.862247e-01 1.985654e-03 5.613942e+00 1.409030e+01 2.252559e+00 5.047030e-03 1.426922e+01 -> Electronic dipole moment: 40 5.986585e+00 -5.787279e-01 -3.194520e-02 6.014578e+00 1.521638e+01 -1.470980e+00 -8.119662e-02 1.528753e+01 -> Electronic dipole moment: 41 6.298455e+00 -6.549773e-01 7.631792e-03 6.332423e+00 1.600908e+01 -1.664787e+00 1.939809e-02 1.609542e+01 -> Electronic dipole moment: 42 6.165932e+00 7.752026e-01 1.361968e-04 6.214471e+00 1.567224e+01 1.970369e+00 3.461778e-04 1.579561e+01 -> Electronic dipole moment: 43 7.239822e+00 -1.544232e-01 4.504311e-03 7.241471e+00 1.840180e+01 -3.925048e-01 1.144882e-02 1.840599e+01 -> Electronic dipole moment: 44 7.387391e+00 -1.726629e-01 -1.019645e-02 7.389415e+00 1.877688e+01 -4.388655e-01 -2.591679e-02 1.878202e+01 -> Electronic dipole moment: 45 7.387242e+00 -1.776977e-01 -1.812976e-03 7.389379e+00 1.877650e+01 -4.516626e-01 -4.608126e-03 1.878193e+01 -> Electronic dipole moment: 46 5.258281e+00 -3.214752e-01 -4.693467e-02 5.268308e+00 1.336522e+01 -8.171087e-01 -1.192961e-01 1.339071e+01 -> Electronic dipole moment: 47 5.637675e+00 -6.338707e-01 -3.522462e-02 5.673307e+00 1.432954e+01 -1.611139e+00 -8.953208e-02 1.442011e+01 -> Electronic dipole moment: 48 6.033588e+00 -6.740267e-01 8.172276e-03 6.071125e+00 1.533585e+01 -1.713205e+00 2.077186e-02 1.543126e+01 -> Electronic dipole moment: 49 5.892064e+00 8.732584e-01 1.422768e-03 5.956425e+00 1.497613e+01 2.219602e+00 3.616316e-03 1.513972e+01 +> Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 +> Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 +> Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 +> Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 +> Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 +> Electronic dipole moment: 5 7.767486e+00 -1.870545e-01 -1.311691e-02 7.769749e+00 1.974298e+01 -4.754452e-01 -3.333987e-02 1.974873e+01 +> Electronic dipole moment: 6 7.762609e+00 -1.909330e-01 -6.583396e-03 7.764959e+00 1.973059e+01 -4.853033e-01 -1.673333e-02 1.973656e+01 +> Electronic dipole moment: 7 6.656862e+00 -1.545625e-01 -4.090246e-03 6.658658e+00 1.692006e+01 -3.928588e-01 -1.039637e-02 1.692462e+01 +> Electronic dipole moment: 8 6.666496e+00 -1.549368e-01 -4.057168e-03 6.668298e+00 1.694455e+01 -3.938102e-01 -1.031229e-02 1.694913e+01 +> Electronic dipole moment: 9 6.652115e+00 -1.578326e-01 -4.357157e-03 6.653989e+00 1.690799e+01 -4.011706e-01 -1.107479e-02 1.691276e+01 +> Electronic dipole moment: 10 6.658502e+00 -1.546051e-01 -4.109098e-03 6.660298e+00 1.692423e+01 -3.929670e-01 -1.044429e-02 1.692879e+01 +> Electronic dipole moment: 11 6.658740e+00 -1.546172e-01 -4.093886e-03 6.660536e+00 1.692483e+01 -3.929978e-01 -1.040562e-02 1.692940e+01 +> Electronic dipole moment: 12 6.626157e+00 -1.621854e-01 -5.373264e-03 6.628143e+00 1.684201e+01 -4.122342e-01 -1.365748e-02 1.684706e+01 +> Electronic dipole moment: 13 6.547962e+00 -5.448569e-01 -2.989930e-02 6.570660e+00 1.664326e+01 -1.384888e+00 -7.599645e-02 1.670095e+01 +> Electronic dipole moment: 14 6.656197e+00 -1.559586e-01 -4.188435e-03 6.658025e+00 1.691837e+01 -3.964072e-01 -1.064594e-02 1.692301e+01 +> Electronic dipole moment: 15 6.657273e+00 -1.576827e-01 -4.477756e-03 6.659142e+00 1.692110e+01 -4.007896e-01 -1.138132e-02 1.692585e+01 +> Electronic dipole moment: 16 6.668090e+00 -1.766282e-01 -3.533930e-03 6.670429e+00 1.694860e+01 -4.489441e-01 -8.982355e-03 1.695454e+01 +> Electronic dipole moment: 17 6.707472e+00 -2.760187e-01 -1.156830e-03 6.713149e+00 1.704870e+01 -7.015698e-01 -2.940370e-03 1.706313e+01 +> Electronic dipole moment: 18 6.658597e+00 -1.491364e-01 -4.050943e-03 6.660268e+00 1.692447e+01 -3.790670e-01 -1.029647e-02 1.692872e+01 +> Electronic dipole moment: 19 6.770724e+00 -4.760792e-01 3.083854e-03 6.787441e+00 1.720947e+01 -1.210073e+00 7.838376e-03 1.725196e+01 +> Electronic dipole moment: 20 6.662262e+00 -1.610507e-01 -3.719118e-03 6.664209e+00 1.693378e+01 -4.093502e-01 -9.453057e-03 1.693873e+01 +> Electronic dipole moment: 21 6.466527e+00 2.381449e-01 -1.299466e-02 6.470923e+00 1.643627e+01 6.053041e-01 -3.302915e-02 1.644745e+01 +> Electronic dipole moment: 22 6.455124e+00 -1.963982e-01 -1.477010e-02 6.458128e+00 1.640729e+01 -4.991944e-01 -3.754185e-02 1.641493e+01 +> Electronic dipole moment: 23 6.410672e+00 -6.764854e-01 4.446751e-03 6.446267e+00 1.629431e+01 -1.719455e+00 1.130252e-02 1.638478e+01 +> Electronic dipole moment: 24 6.651427e+00 -1.545769e-01 -4.422167e-03 6.653224e+00 1.690624e+01 -3.928953e-01 -1.124003e-02 1.691081e+01 +> Electronic dipole moment: 25 6.316548e+00 8.003118e-01 -2.347205e-03 6.367047e+00 1.605507e+01 2.034190e+00 -5.966001e-03 1.618342e+01 +> Electronic dipole moment: 26 6.188305e+00 -2.115980e-01 -2.260773e-02 6.191963e+00 1.572910e+01 -5.378286e-01 -5.746314e-02 1.573840e+01 +> Electronic dipole moment: 27 6.573226e+00 -1.899923e-01 -6.716886e-03 6.575975e+00 1.670748e+01 -4.829123e-01 -1.707262e-02 1.671446e+01 +> Electronic dipole moment: 28 6.592355e+00 -1.817562e-01 -4.765597e-03 6.594861e+00 1.675610e+01 -4.619783e-01 -1.211294e-02 1.676247e+01 +> Electronic dipole moment: 29 6.648610e+00 -1.581052e-01 -4.311200e-03 6.650491e+00 1.689908e+01 -4.018635e-01 -1.095798e-02 1.690387e+01 +> Electronic dipole moment: 30 6.651430e+00 -1.564989e-01 -4.222020e-03 6.653272e+00 1.690625e+01 -3.977805e-01 -1.073131e-02 1.691093e+01 +> Electronic dipole moment: 31 5.612648e+00 -5.458169e-01 -3.218209e-02 5.639217e+00 1.426593e+01 -1.387328e+00 -8.179874e-02 1.433346e+01 +> Electronic dipole moment: 32 5.957622e+00 -6.333394e-01 5.688501e-03 5.991195e+00 1.514277e+01 -1.609788e+00 1.445873e-02 1.522810e+01 +> Electronic dipole moment: 33 5.800392e+00 7.811230e-01 -1.005271e-03 5.852752e+00 1.474313e+01 1.985417e+00 -2.555145e-03 1.487621e+01 +> Electronic dipole moment: 34 5.281682e+00 -6.261467e-01 -3.512076e-02 5.318783e+00 1.342470e+01 -1.591507e+00 -8.926809e-02 1.351900e+01 +> Electronic dipole moment: 35 5.289149e+00 -6.264514e-01 -3.487382e-02 5.326232e+00 1.344368e+01 -1.592281e+00 -8.864043e-02 1.353794e+01 +> Electronic dipole moment: 36 5.678855e+00 -6.614544e-01 8.038619e-03 5.717253e+00 1.443421e+01 -1.681250e+00 2.043213e-02 1.453181e+01 +> Electronic dipole moment: 37 5.686276e+00 -6.637892e-01 9.054470e-03 5.724896e+00 1.445308e+01 -1.687184e+00 2.301417e-02 1.455124e+01 +> Electronic dipole moment: 38 5.534843e+00 8.859337e-01 1.741844e-03 5.605299e+00 1.406817e+01 2.251819e+00 4.427325e-03 1.424725e+01 +> Electronic dipole moment: 39 5.543550e+00 8.862235e-01 1.990016e-03 5.613942e+00 1.409030e+01 2.252556e+00 5.058117e-03 1.426922e+01 +> Electronic dipole moment: 40 5.986585e+00 -5.787267e-01 -3.197605e-02 6.014578e+00 1.521638e+01 -1.470977e+00 -8.127503e-02 1.528753e+01 +> Electronic dipole moment: 41 6.298454e+00 -6.549771e-01 7.686873e-03 6.332423e+00 1.600908e+01 -1.664786e+00 1.953809e-02 1.609542e+01 +> Electronic dipole moment: 42 6.165932e+00 7.752011e-01 1.394394e-04 6.214471e+00 1.567224e+01 1.970365e+00 3.544197e-04 1.579561e+01 +> Electronic dipole moment: 43 7.239822e+00 -1.544236e-01 4.508176e-03 7.241470e+00 1.840179e+01 -3.925058e-01 1.145864e-02 1.840598e+01 +> Electronic dipole moment: 44 7.387391e+00 -1.726630e-01 -1.018988e-02 7.389415e+00 1.877688e+01 -4.388656e-01 -2.590010e-02 1.878202e+01 +> Electronic dipole moment: 45 7.387242e+00 -1.776977e-01 -1.806471e-03 7.389379e+00 1.877650e+01 -4.516627e-01 -4.591591e-03 1.878193e+01 +> Electronic dipole moment: 46 5.258281e+00 -3.214750e-01 -4.692613e-02 5.268308e+00 1.336522e+01 -8.171081e-01 -1.192743e-01 1.339071e+01 +> Electronic dipole moment: 47 5.637675e+00 -6.338692e-01 -3.525961e-02 5.673307e+00 1.432954e+01 -1.611135e+00 -8.962100e-02 1.442011e+01 +> Electronic dipole moment: 48 6.033587e+00 -6.740270e-01 8.229320e-03 6.071125e+00 1.533585e+01 -1.713206e+00 2.091685e-02 1.543126e+01 +> Electronic dipole moment: 49 5.892063e+00 8.732573e-01 1.427003e-03 5.956424e+00 1.497613e+01 2.219599e+00 3.627080e-03 1.513972e+01 < Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 @@ -63111,55 +63178,55 @@ < Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00 < Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02 < Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 -> Transition dipole moment: 0 -> 1 -1.433356e-03 2.072565e-05 -2.851445e-06 1.433509e-03 -3.643229e-03 5.267935e-05 -7.247651e-06 3.643617e-03 -> Transition dipole moment: 0 -> 2 -3.492061e-02 4.590562e-04 -3.367325e-04 3.492525e-02 -8.875935e-02 1.166805e-03 -8.558888e-04 8.877114e-02 -> Transition dipole moment: 0 -> 3 -1.036771e-02 -7.570948e-05 -4.000240e-03 1.111293e-02 -2.635210e-02 -1.924343e-04 -1.016760e-02 2.824625e-02 -> Transition dipole moment: 0 -> 4 -1.144037e+00 1.686911e-02 -6.516577e-03 1.144180e+00 -2.907852e+00 4.287701e-02 -1.656349e-02 2.908215e+00 -> Transition dipole moment: 0 -> 5 6.245027e-02 -8.299218e-02 -1.450067e-01 1.783667e-01 1.587328e-01 -2.109451e-01 -3.685703e-01 4.533630e-01 -> Transition dipole moment: 0 -> 6 6.062257e-02 -1.506801e-01 7.338436e-02 1.782270e-01 1.540872e-01 -3.829906e-01 1.865245e-01 4.530078e-01 -> Transition dipole moment: 0 -> 7 -2.996316e-02 6.611161e-04 -1.564922e-03 3.001128e-02 -7.615878e-02 1.680390e-03 -3.977637e-03 7.628109e-02 -> Transition dipole moment: 0 -> 8 -1.281918e-01 4.663697e-04 6.913389e-04 1.281945e-01 -3.258312e-01 1.185394e-03 1.757209e-03 3.258381e-01 -> Transition dipole moment: 0 -> 9 5.915029e-02 -6.787652e-05 -9.190574e-04 5.915747e-02 1.503451e-01 -1.725249e-04 -2.336011e-03 1.503633e-01 -> Transition dipole moment: 0 -> 10 1.360521e-03 -1.545892e-03 -7.887749e-03 8.152140e-03 3.458099e-03 -3.929268e-03 -2.004866e-02 2.072068e-02 -> Transition dipole moment: 0 -> 11 5.803735e-03 -6.345256e-03 2.166177e-03 8.867803e-03 1.475162e-02 -1.612803e-02 5.505875e-03 2.253971e-02 -> Transition dipole moment: 0 -> 12 -1.241943e-03 -2.390207e-03 -3.979062e-02 3.988168e-02 -3.156705e-03 -6.075301e-03 -1.011377e-01 1.013692e-01 -> Transition dipole moment: 0 -> 13 1.558809e-01 6.447754e-01 -2.844032e-02 6.639601e-01 3.962098e-01 1.638856e+00 -7.228809e-02 1.687619e+00 -> Transition dipole moment: 0 -> 14 2.779915e-03 4.525271e-02 -7.510876e-03 4.595595e-02 7.065841e-03 1.150209e-01 -1.909075e-02 1.168084e-01 -> Transition dipole moment: 0 -> 15 -9.369602e-03 1.050135e-01 -1.567498e-03 1.054423e-01 -2.381516e-02 2.669178e-01 -3.984184e-03 2.680077e-01 -> Transition dipole moment: 0 -> 16 2.789994e-02 -1.900574e-02 6.285430e-02 7.134625e-02 7.091460e-02 -4.830778e-02 1.597597e-01 1.813441e-01 -> Transition dipole moment: 0 -> 17 -4.286477e-02 1.887707e-02 1.448279e-01 1.522132e-01 -1.089514e-01 4.798072e-02 3.681158e-01 3.868873e-01 -> Transition dipole moment: 0 -> 18 3.448327e-02 -2.825106e-02 1.857766e-02 4.829439e-02 8.764776e-02 -7.180705e-02 4.721972e-02 1.227521e-01 -> Transition dipole moment: 0 -> 19 2.671387e-02 -4.377045e-02 2.027215e-01 2.091064e-01 6.789989e-02 -1.112534e-01 5.152667e-01 5.314955e-01 -> Transition dipole moment: 0 -> 20 -4.265746e-02 4.189480e-02 5.682390e-02 8.248509e-02 -1.084245e-01 1.064860e-01 1.444320e-01 2.096562e-01 -> Transition dipole moment: 0 -> 21 -2.075333e-01 2.828554e-01 2.159652e-02 3.514877e-01 -5.274970e-01 7.189467e-01 5.489288e-02 8.933928e-01 -> Transition dipole moment: 0 -> 22 4.096774e-01 -7.226951e-02 -6.807355e-03 4.160586e-01 1.041296e+00 -1.836908e-01 -1.730257e-02 1.057516e+00 -> Transition dipole moment: 0 -> 23 -1.032822e-02 4.224804e-04 1.448996e-01 1.452678e-01 -2.625172e-02 1.073838e-03 3.682980e-01 3.692340e-01 -> Transition dipole moment: 0 -> 24 1.528394e-02 -1.151911e-03 -2.017836e-02 2.533953e-02 3.884791e-02 -2.927867e-03 -5.128829e-02 6.440668e-02 -> Transition dipole moment: 0 -> 25 4.734667e-02 -7.457236e-02 -6.866869e-03 8.859965e-02 1.203433e-01 -1.895441e-01 -1.745384e-02 2.251979e-01 -> Transition dipole moment: 0 -> 26 2.392000e-01 -1.052444e-01 -7.874944e-03 2.614479e-01 6.079858e-01 -2.675047e-01 -2.001611e-02 6.645345e-01 -> Transition dipole moment: 0 -> 27 7.117465e-02 1.731970e-02 1.292674e-03 7.326305e-02 1.809080e-01 4.402229e-02 3.285649e-03 1.862161e-01 -> Transition dipole moment: 0 -> 28 3.583311e-03 -3.055487e-03 -8.648551e-02 8.661363e-02 9.107870e-03 -7.766274e-03 -2.198243e-01 2.201499e-01 -> Transition dipole moment: 0 -> 29 -2.012682e-02 -3.482246e-03 -7.536986e-03 2.177203e-02 -5.115729e-02 -8.850988e-03 -1.915711e-02 5.533899e-02 -> Transition dipole moment: 0 -> 30 1.226175e-02 -4.311296e-04 -1.795283e-02 2.174490e-02 3.116626e-02 -1.095822e-03 -4.563156e-02 5.527002e-02 -> Transition dipole moment: 0 -> 31 3.056265e-01 -6.275342e-03 4.891593e-03 3.057301e-01 7.768253e-01 -1.595033e-02 1.243319e-02 7.770885e-01 -> Transition dipole moment: 0 -> 32 -6.212194e-03 -1.556366e-04 8.418635e-02 8.441539e-02 -1.578983e-02 -3.955887e-04 2.139804e-01 2.145626e-01 -> Transition dipole moment: 0 -> 33 8.994762e-02 -6.835395e-02 -1.531069e-03 1.129831e-01 2.286241e-01 -1.737385e-01 -3.891591e-03 2.871745e-01 -> Transition dipole moment: 0 -> 34 -2.060311e-04 4.676393e-03 -1.212974e-01 1.213877e-01 -5.236789e-04 1.188621e-02 -3.083072e-01 3.085367e-01 -> Transition dipole moment: 0 -> 35 1.884895e-02 3.598418e-02 2.178995e-02 4.609713e-02 4.790925e-02 9.146267e-02 5.538453e-02 1.171672e-01 -> Transition dipole moment: 0 -> 36 -6.711011e-02 -2.829113e-02 4.695079e-03 7.298081e-02 -1.705769e-01 -7.190888e-02 1.193370e-02 1.854988e-01 -> Transition dipole moment: 0 -> 37 1.800320e-02 6.874328e-03 1.395333e-02 2.379216e-02 4.575958e-02 1.747280e-02 3.546583e-02 6.047365e-02 -> Transition dipole moment: 0 -> 38 6.351326e-03 -3.298025e-03 5.398192e-04 7.176888e-03 1.614346e-02 -8.382746e-03 1.372084e-03 1.824183e-02 -> Transition dipole moment: 0 -> 39 -2.968412e-02 1.946819e-02 4.686647e-04 3.550179e-02 -7.544952e-02 4.948322e-02 1.191227e-03 9.023657e-02 -> Transition dipole moment: 0 -> 40 -6.361747e-01 -5.306117e-02 6.388816e-03 6.384157e-01 -1.616995e+00 -1.348681e-01 1.623875e-02 1.622691e+00 -> Transition dipole moment: 0 -> 41 1.878651e-02 6.082634e-04 -1.945010e-01 1.954071e-01 4.775057e-02 1.546052e-03 -4.943722e-01 4.966753e-01 -> Transition dipole moment: 0 -> 42 -2.847312e-01 2.819230e-01 7.912213e-04 4.006908e-01 -7.237146e-01 7.165770e-01 2.011084e-03 1.018455e+00 -> Transition dipole moment: 0 -> 43 4.130032e-01 -1.415757e-02 -4.133553e-03 4.132665e-01 1.049750e+00 -3.598496e-02 -1.050644e-02 1.050419e+00 -> Transition dipole moment: 0 -> 44 -3.806564e-03 2.416360e-02 1.510836e-01 1.530511e-01 -9.675321e-03 6.141775e-02 3.840163e-01 3.890171e-01 -> Transition dipole moment: 0 -> 45 -1.128315e-02 1.525240e-01 -3.510124e-02 1.569171e-01 -2.867891e-02 3.876775e-01 -8.921848e-02 3.988437e-01 -> Transition dipole moment: 0 -> 46 1.356661e-02 1.527370e-02 5.061085e-01 5.065207e-01 3.448289e-02 3.882189e-02 1.286400e+00 1.287447e+00 -> Transition dipole moment: 0 -> 47 -4.223570e-01 -4.556766e-02 2.289863e-03 4.248142e-01 -1.073525e+00 -1.158215e-01 5.820251e-03 1.079770e+00 -> Transition dipole moment: 0 -> 48 1.194333e-02 5.807206e-04 -1.462323e-01 1.467204e-01 3.035693e-02 1.476045e-03 -3.716855e-01 3.729260e-01 -> Transition dipole moment: 0 -> 49 -1.436423e-01 2.068797e-01 -1.453598e-03 2.518619e-01 -3.651023e-01 5.258359e-01 -3.694678e-03 6.401693e-01 +> Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 +> Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 +> Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 +> Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 +> Transition dipole moment: 0 -> 5 6.244202e-02 -8.299460e-02 -1.450055e-01 1.783640e-01 1.587118e-01 -2.109513e-01 -3.685674e-01 4.533561e-01 +> Transition dipole moment: 0 -> 6 6.062169e-02 -1.506783e-01 7.338621e-02 1.782259e-01 1.540850e-01 -3.829861e-01 1.865292e-01 4.530052e-01 +> Transition dipole moment: 0 -> 7 -2.996600e-02 6.611336e-04 -1.564867e-03 3.001412e-02 -7.616600e-02 1.680434e-03 -3.977497e-03 7.628830e-02 +> Transition dipole moment: 0 -> 8 -1.281913e-01 4.663863e-04 6.906454e-04 1.281940e-01 -3.258299e-01 1.185436e-03 1.755446e-03 3.258368e-01 +> Transition dipole moment: 0 -> 9 5.915053e-02 -6.745826e-05 -9.183074e-04 5.915770e-02 1.503457e-01 -1.714618e-04 -2.334105e-03 1.503639e-01 +> Transition dipole moment: 0 -> 10 1.360959e-03 -1.546131e-03 -7.887760e-03 8.152269e-03 3.459215e-03 -3.929875e-03 -2.004869e-02 2.072100e-02 +> Transition dipole moment: 0 -> 11 5.803977e-03 -6.345328e-03 2.166132e-03 8.868002e-03 1.475224e-02 -1.612822e-02 5.505760e-03 2.254022e-02 +> Transition dipole moment: 0 -> 12 -1.240421e-03 -2.391655e-03 -3.979024e-02 3.988135e-02 -3.152835e-03 -6.078983e-03 -1.011367e-01 1.013683e-01 +> Transition dipole moment: 0 -> 13 1.558819e-01 6.447743e-01 -2.846679e-02 6.639604e-01 3.962123e-01 1.638853e+00 -7.235538e-02 1.687619e+00 +> Transition dipole moment: 0 -> 14 2.778046e-03 4.527016e-02 -7.513252e-03 4.597340e-02 7.061090e-03 1.150653e-01 -1.909679e-02 1.168528e-01 +> Transition dipole moment: 0 -> 15 -9.368777e-03 1.050079e-01 -1.570821e-03 1.054367e-01 -2.381306e-02 2.669034e-01 -3.992630e-03 2.679934e-01 +> Transition dipole moment: 0 -> 16 2.789484e-02 -1.900599e-02 6.285482e-02 7.134478e-02 7.090163e-02 -4.830843e-02 1.597610e-01 1.813404e-01 +> Transition dipole moment: 0 -> 17 -4.287315e-02 1.887513e-02 1.448398e-01 1.522266e-01 -1.089727e-01 4.797580e-02 3.681461e-01 3.869215e-01 +> Transition dipole moment: 0 -> 18 3.448053e-02 -2.825017e-02 1.858524e-02 4.829483e-02 8.764079e-02 -7.180478e-02 4.723898e-02 1.227532e-01 +> Transition dipole moment: 0 -> 19 2.670686e-02 -4.377371e-02 2.027159e-01 2.091008e-01 6.788207e-02 -1.112617e-01 5.152526e-01 5.314813e-01 +> Transition dipole moment: 0 -> 20 -4.266343e-02 4.190128e-02 5.681345e-02 8.248426e-02 -1.084397e-01 1.065025e-01 1.444054e-01 2.096541e-01 +> Transition dipole moment: 0 -> 21 -2.075331e-01 2.828537e-01 2.160072e-02 3.514866e-01 -5.274966e-01 7.189426e-01 5.490357e-02 8.933900e-01 +> Transition dipole moment: 0 -> 22 4.096769e-01 -7.226969e-02 -6.799122e-03 4.160580e-01 1.041295e+00 -1.836913e-01 -1.728165e-02 1.057514e+00 +> Transition dipole moment: 0 -> 23 -1.033668e-02 4.239829e-04 1.448995e-01 1.452684e-01 -2.627322e-02 1.077657e-03 3.682980e-01 3.692355e-01 +> Transition dipole moment: 0 -> 24 1.528816e-02 -1.150364e-03 -2.017847e-02 2.534209e-02 3.885862e-02 -2.923935e-03 -5.128857e-02 6.441319e-02 +> Transition dipole moment: 0 -> 25 4.734426e-02 -7.457267e-02 -6.868157e-03 8.859872e-02 1.203371e-01 -1.895449e-01 -1.745712e-02 2.251955e-01 +> Transition dipole moment: 0 -> 26 2.392053e-01 -1.052448e-01 -7.876461e-03 2.614530e-01 6.079994e-01 -2.675055e-01 -2.001997e-02 6.645475e-01 +> Transition dipole moment: 0 -> 27 7.117458e-02 1.731963e-02 1.293214e-03 7.326297e-02 1.809078e-01 4.402212e-02 3.287023e-03 1.862159e-01 +> Transition dipole moment: 0 -> 28 3.589551e-03 -3.059611e-03 -8.648548e-02 8.661400e-02 9.123730e-03 -7.776757e-03 -2.198242e-01 2.201509e-01 +> Transition dipole moment: 0 -> 29 -2.012712e-02 -3.482612e-03 -7.537428e-03 2.177251e-02 -5.115805e-02 -8.851918e-03 -1.915823e-02 5.534022e-02 +> Transition dipole moment: 0 -> 30 1.226177e-02 -4.325033e-04 -1.795257e-02 2.174472e-02 3.116631e-02 -1.099314e-03 -4.563090e-02 5.526958e-02 +> Transition dipole moment: 0 -> 31 3.056273e-01 -6.275806e-03 4.894160e-03 3.057309e-01 7.768272e-01 -1.595151e-02 1.243972e-02 7.770906e-01 +> Transition dipole moment: 0 -> 32 -6.219713e-03 -1.566163e-04 8.418625e-02 8.441584e-02 -1.580894e-02 -3.980789e-04 2.139802e-01 2.145637e-01 +> Transition dipole moment: 0 -> 33 8.994757e-02 -6.835414e-02 -1.533454e-03 1.129832e-01 2.286240e-01 -1.737389e-01 -3.897651e-03 2.871747e-01 +> Transition dipole moment: 0 -> 34 -2.062805e-04 4.676282e-03 -1.212964e-01 1.213867e-01 -5.243128e-04 1.188593e-02 -3.083048e-01 3.085343e-01 +> Transition dipole moment: 0 -> 35 1.884916e-02 3.598439e-02 2.179520e-02 4.609987e-02 4.790980e-02 9.146321e-02 5.539788e-02 1.171742e-01 +> Transition dipole moment: 0 -> 36 -6.710924e-02 -2.829079e-02 4.698286e-03 7.298008e-02 -1.705747e-01 -7.190804e-02 1.194185e-02 1.854969e-01 +> Transition dipole moment: 0 -> 37 1.800652e-02 6.875444e-03 1.395243e-02 2.379447e-02 4.576801e-02 1.747564e-02 3.546356e-02 6.047952e-02 +> Transition dipole moment: 0 -> 38 6.351757e-03 -3.298144e-03 5.397384e-04 7.177318e-03 1.614456e-02 -8.383047e-03 1.371878e-03 1.824293e-02 +> Transition dipole moment: 0 -> 39 -2.968410e-02 1.946824e-02 4.686506e-04 3.550180e-02 -7.544948e-02 4.948334e-02 1.191191e-03 9.023660e-02 +> Transition dipole moment: 0 -> 40 -6.361747e-01 -5.306069e-02 6.387693e-03 6.384156e-01 -1.616995e+00 -1.348668e-01 1.623590e-02 1.622691e+00 +> Transition dipole moment: 0 -> 41 1.880960e-02 6.146231e-04 -1.945011e-01 1.954095e-01 4.780923e-02 1.562217e-03 -4.943727e-01 4.966815e-01 +> Transition dipole moment: 0 -> 42 -2.847310e-01 2.819228e-01 7.906578e-04 4.006905e-01 -7.237142e-01 7.165764e-01 2.009652e-03 1.018454e+00 +> Transition dipole moment: 0 -> 43 4.130034e-01 -1.415662e-02 -4.129155e-03 4.132666e-01 1.049750e+00 -3.598254e-02 -1.049527e-02 1.050419e+00 +> Transition dipole moment: 0 -> 44 -3.806723e-03 2.416992e-02 1.510830e-01 1.530515e-01 -9.675726e-03 6.143381e-02 3.840148e-01 3.890181e-01 +> Transition dipole moment: 0 -> 45 -1.128293e-02 1.525226e-01 -3.510370e-02 1.569163e-01 -2.867835e-02 3.876740e-01 -8.922473e-02 3.988416e-01 +> Transition dipole moment: 0 -> 46 1.355909e-02 1.529273e-02 5.061082e-01 5.065207e-01 3.446377e-02 3.887026e-02 1.286399e+00 1.287447e+00 +> Transition dipole moment: 0 -> 47 -4.223570e-01 -4.556729e-02 2.287403e-03 4.248141e-01 -1.073525e+00 -1.158205e-01 5.813999e-03 1.079770e+00 +> Transition dipole moment: 0 -> 48 1.195328e-02 5.850029e-04 -1.462324e-01 1.467213e-01 3.038222e-02 1.486929e-03 -3.716858e-01 3.729284e-01 +> Transition dipole moment: 0 -> 49 -1.436421e-01 2.068797e-01 -1.454738e-03 2.518619e-01 -3.651019e-01 5.258359e-01 -3.697576e-03 6.401691e-01 < Core kinetic: 4.078703e-05 1.109880e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 @@ -63167,9 +63234,9 @@ < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885110e-07 -5.129687e-06 -> (inc. core rep.): 4.001240e+00 1.088802e+02 -> Total: 4.052625e+00 1.102784e+02 -> Error: 3.836409e-02 1.043948e+00 +> (inc. core rep.): 4.001241e+00 1.088802e+02 +> Total: 4.052626e+00 1.102784e+02 +> Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 @@ -63178,14 +63245,14 @@ < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07 -> Atom coordinates: 0 C -1.117609e-04 3.788192e-02 -4.209184e-06 -5.914133e-05 2.004625e-02 -2.227404e-06 -> Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501860e-02 1.999803e-03 -> Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837517e-03 -3.545713e-01 1.046753e+00 9.723718e-04 +> Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 +> Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 +> Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 -> Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.335895e-06 1.863574e+00 -1.048909e+00 -4.940343e-06 +> Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02 @@ -63196,14 +63263,14 @@ < Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03 < Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03 < Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04 -> Atom momenta: 0 C -5.586905e-03 4.457906e-03 -2.086289e-04 -4.655216e-01 3.714492e-01 -1.738373e-02 -> Atom momenta: 1 C 3.496967e-02 -1.793067e-03 -1.884136e-05 2.913802e+00 -1.494049e-01 -1.569931e-03 -> Atom momenta: 2 H -3.678108e-02 4.537864e-02 -2.214829e-04 -3.064735e+00 3.781116e+00 -1.845477e-02 -> Atom momenta: 3 H -3.783223e-02 -2.396620e-02 -3.529465e-02 -3.152321e+00 -1.996952e+00 -2.940880e+00 -> Atom momenta: 4 H -3.847303e-02 -2.482047e-02 3.534038e-02 -3.205715e+00 -2.068133e+00 2.944691e+00 +> Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 +> Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 +> Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 +> Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 +> Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 -> Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240057e+00 2.990499e+00 5.001197e+00 -> Atom momenta: 7 H 2.872338e-02 -7.082290e-02 -4.030408e-05 2.393338e+00 -5.901225e+00 -3.358284e-03 +> Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 +> Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 @@ -67344,28 +67411,28 @@ < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 -> Energy of MO: 0 occ -3.504683e+00 -9.536804e+01 -> Energy of MO: 1 occ -3.061382e+00 -8.330511e+01 -> Energy of MO: 2 occ -2.781773e+00 -7.569651e+01 -> Energy of MO: 3 occ -2.779940e+00 -7.564663e+01 -> Energy of MO: 4 occ -2.685453e+00 -7.307547e+01 -> Energy of MO: 5 occ -2.626940e+00 -7.148325e+01 -> Energy of MO: 6 occ -2.559360e+00 -6.964428e+01 -> Energy of MO: 7 unocc -2.498996e+00 -6.800169e+01 -> Energy of MO: 8 unocc -2.479659e+00 -6.747549e+01 -> Energy of MO: 9 unocc -2.477663e+00 -6.742118e+01 -> Energy of MO: 10 unocc -2.415866e+00 -6.573960e+01 -> Energy of MO: 11 unocc -2.076400e+00 -5.650218e+01 -> Energy of MO: 12 unocc -2.020087e+00 -5.496982e+01 -> Energy of MO: 13 unocc -2.000952e+00 -5.444912e+01 +> Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 +> Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 +> Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 +> Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 +> Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 +> Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 +> Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 +> Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 +> Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 +> Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 +> Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 +> Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 +> Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 +> Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 -> Electronic energy(SCF): 4.111604e+00 1.118833e+02 +> Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 -> Total Dipole moment(SCF): 6.589088e+00 -1.649606e-01 -1.817817e-02 6.591178e+00 1.674780e+01 -4.192881e-01 -4.620431e-02 1.675311e+01 +> Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 -> Electronic Dipole moment(SCF): 6.618418e+00 -1.534764e-01 -4.047026e-03 6.620199e+00 1.682234e+01 -3.900981e-01 -1.028652e-02 1.682687e+01 +> Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 @@ -67376,7 +67443,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738192e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -67395,38 +67462,38 @@ < Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10) -> Excitation energies: 1 -5.286819e-02 -1.438628e+00 1.220667e-03 (6 -> 7) -> Excitation energies: 2 -3.774594e-02 -1.027128e+00 2.872350e-02 (6 -> 7) -> Excitation energies: 3 -1.800639e-02 -4.899826e-01 2.196964e-02 (6 -> 8) -> Excitation energies: 4 2.721166e-02 7.404728e-01 9.725418e-01 (6 -> 7) +> Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) +> Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) +> Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) +> Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01 -> Total dipole moment: 0 6.589088e+00 -1.649606e-01 -1.817817e-02 6.591178e+00 1.674780e+01 -4.192881e-01 -4.620431e-02 1.675311e+01 -> Total dipole moment: 1 6.589090e+00 -1.649606e-01 -1.817816e-02 6.591179e+00 1.674780e+01 -4.192881e-01 -4.620428e-02 1.675311e+01 -> Total dipole moment: 2 6.589914e+00 -1.649644e-01 -1.817307e-02 6.592003e+00 1.674989e+01 -4.192977e-01 -4.619134e-02 1.675520e+01 -> Total dipole moment: 3 6.589717e+00 -1.649764e-01 -1.818247e-02 6.591807e+00 1.674939e+01 -4.193284e-01 -4.621525e-02 1.675471e+01 -> Total dipole moment: 4 7.531759e+00 -1.691980e-01 -1.230338e-02 7.533670e+00 1.914383e+01 -4.300586e-01 -3.127207e-02 1.914868e+01 +> Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 +> Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 +> Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 +> Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 +> Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 -> Electronic dipole moment: 0 6.618418e+00 -1.534764e-01 -4.047026e-03 6.620199e+00 1.682234e+01 -3.900981e-01 -1.028652e-02 1.682687e+01 -> Electronic dipole moment: 1 6.618420e+00 -1.534764e-01 -4.047017e-03 6.620200e+00 1.682235e+01 -3.900981e-01 -1.028649e-02 1.682687e+01 -> Electronic dipole moment: 2 6.619244e+00 -1.534802e-01 -4.041927e-03 6.621024e+00 1.682444e+01 -3.901077e-01 -1.027355e-02 1.682897e+01 -> Electronic dipole moment: 3 6.619047e+00 -1.534922e-01 -4.051332e-03 6.620828e+00 1.682394e+01 -3.901384e-01 -1.029746e-02 1.682847e+01 -> Electronic dipole moment: 4 7.561089e+00 -1.577138e-01 1.827766e-03 7.562734e+00 1.921838e+01 -4.008686e-01 4.645720e-03 1.922256e+01 +> Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 +> Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 +> Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 +> Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 +> Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 < Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 -> Transition dipole moment: 0 -> 1 -1.443017e-03 2.035274e-05 -3.039691e-06 1.443164e-03 -3.667784e-03 5.173151e-05 -7.726127e-06 3.668157e-03 -> Transition dipole moment: 0 -> 2 -3.390145e-02 4.336053e-04 -3.377447e-04 3.390591e-02 -8.616892e-02 1.102115e-03 -8.584616e-04 8.618024e-02 -> Transition dipole moment: 0 -> 3 -1.063242e-02 -7.686037e-05 -3.498146e-03 1.119335e-02 -2.702491e-02 -1.953596e-04 -8.891401e-03 2.845067e-02 -> Transition dipole moment: 0 -> 4 -1.149891e+00 1.651143e-02 -6.818557e-03 1.150030e+00 -2.922732e+00 4.196788e-02 -1.733105e-02 2.923084e+00 +> Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 +> Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 +> Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 +> Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 < Core kinetic: 1.471672e-05 4.004656e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 @@ -67434,9 +67501,9 @@ < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493853e-07 -4.065012e-06 -> (inc. core rep.): 4.058736e+00 1.104447e+02 -> Total: 4.077344e+00 1.109511e+02 -> Error: 1.364443e-02 3.712868e-01 +> (inc. core rep.): 4.058735e+00 1.104447e+02 +> Total: 4.077343e+00 1.109510e+02 +> Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 @@ -67463,14 +67530,14 @@ < Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03 < Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03 < Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04 -> Atom momenta: 0 C -3.419488e-03 2.664057e-03 -1.289876e-04 -2.849243e-01 2.219790e-01 -1.074772e-02 -> Atom momenta: 1 C 2.101009e-02 -1.071776e-03 -1.133347e-05 1.750638e+00 -8.930431e-02 -9.443467e-04 -> Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337223e-04 -1.842395e+00 2.279333e+00 -1.114223e-02 +> Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 +> Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 +> Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 -> Atom momenta: 4 H -2.312285e-02 -1.495203e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 +> Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 -> Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383530e-05 1.440676e+00 -3.550806e+00 -1.986045e-03 +> Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 @@ -67485,28 +67552,28 @@ < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 -> Energy of MO: 0 occ -3.500505e+00 -9.525436e+01 -> Energy of MO: 1 occ -3.058236e+00 -8.321951e+01 -> Energy of MO: 2 occ -2.778902e+00 -7.561837e+01 -> Energy of MO: 3 occ -2.777075e+00 -7.556867e+01 -> Energy of MO: 4 occ -2.682517e+00 -7.299559e+01 -> Energy of MO: 5 occ -2.623957e+00 -7.140206e+01 -> Energy of MO: 6 occ -2.556578e+00 -6.956858e+01 -> Energy of MO: 7 unocc -2.496435e+00 -6.793200e+01 -> Energy of MO: 8 unocc -2.476775e+00 -6.739701e+01 -> Energy of MO: 9 unocc -2.474783e+00 -6.734282e+01 -> Energy of MO: 10 unocc -2.412763e+00 -6.565516e+01 -> Energy of MO: 11 unocc -2.073085e+00 -5.641196e+01 -> Energy of MO: 12 unocc -2.016782e+00 -5.487986e+01 -> Energy of MO: 13 unocc -1.997560e+00 -5.435681e+01 +> Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 +> Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 +> Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 +> Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 +> Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 +> Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 +> Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 +> Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 +> Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 +> Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 +> Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 +> Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 +> Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 +> Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 -> Electronic energy(SCF): 4.086337e+00 1.111958e+02 +> Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 -> Total Dipole moment(SCF): 6.604366e+00 -1.655403e-01 -1.817383e-02 6.606465e+00 1.678663e+01 -4.207617e-01 -4.619327e-02 1.679196e+01 +> Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 -> Electronic Dipole moment(SCF): 6.634975e+00 -1.539403e-01 -4.052837e-03 6.636762e+00 1.686443e+01 -3.912773e-01 -1.030129e-02 1.686897e+01 +> Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 @@ -67518,7 +67585,7 @@ < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530437e+00 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -67536,38 +67603,38 @@ < Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10) -> Excitation energies: 1 -5.273569e-02 -1.435023e+00 1.221458e-03 (6 -> 7) -> Excitation energies: 2 -3.733997e-02 -1.016080e+00 2.916484e-02 (6 -> 7) -> Excitation energies: 3 -1.833027e-02 -4.987960e-01 2.362931e-02 (6 -> 8) -> Excitation energies: 4 2.697678e-02 7.340813e-01 9.727177e-01 (6 -> 7) +> Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) +> Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) +> Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) +> Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01 -> Total dipole moment: 0 6.604366e+00 -1.655403e-01 -1.817383e-02 6.606465e+00 1.678663e+01 -4.207617e-01 -4.619327e-02 1.679196e+01 -> Total dipole moment: 1 6.604367e+00 -1.655404e-01 -1.817382e-02 6.606467e+00 1.678663e+01 -4.207617e-01 -4.619324e-02 1.679197e+01 -> Total dipole moment: 2 6.605224e+00 -1.655447e-01 -1.816858e-02 6.607323e+00 1.678881e+01 -4.207726e-01 -4.617992e-02 1.679414e+01 -> Total dipole moment: 3 6.605081e+00 -1.655587e-01 -1.817888e-02 6.607181e+00 1.678845e+01 -4.208084e-01 -4.620612e-02 1.679378e+01 -> Total dipole moment: 4 7.555216e+00 -1.702552e-01 -1.230508e-02 7.557144e+00 1.920345e+01 -4.327457e-01 -3.127639e-02 1.920835e+01 +> Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 +> Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 +> Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 +> Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 +> Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 -> Electronic dipole moment: 0 6.634975e+00 -1.539403e-01 -4.052837e-03 6.636762e+00 1.686443e+01 -3.912773e-01 -1.030129e-02 1.686897e+01 -> Electronic dipole moment: 1 6.634977e+00 -1.539403e-01 -4.052828e-03 6.636763e+00 1.686443e+01 -3.912773e-01 -1.030126e-02 1.686897e+01 -> Electronic dipole moment: 2 6.635833e+00 -1.539446e-01 -4.047587e-03 6.637620e+00 1.686661e+01 -3.912882e-01 -1.028794e-02 1.687115e+01 -> Electronic dipole moment: 3 6.635691e+00 -1.539587e-01 -4.057893e-03 6.637478e+00 1.686625e+01 -3.913239e-01 -1.031414e-02 1.687079e+01 -> Electronic dipole moment: 4 7.585825e+00 -1.586552e-01 1.815913e-03 7.587484e+00 1.928125e+01 -4.032613e-01 4.615591e-03 1.928547e+01 +> Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 +> Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 +> Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 +> Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 +> Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 < Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 -> Transition dipole moment: 0 -> 1 -1.440547e-03 2.054518e-05 -2.965428e-06 1.440697e-03 -3.661506e-03 5.222064e-05 -7.537368e-06 3.661886e-03 -> Transition dipole moment: 0 -> 2 -3.434115e-02 4.447150e-04 -3.372145e-04 3.434569e-02 -8.728652e-02 1.130353e-03 -8.571139e-04 8.729804e-02 -> Transition dipole moment: 0 -> 3 -1.052082e-02 -7.603027e-05 -3.724119e-03 1.116075e-02 -2.674125e-02 -1.932497e-04 -9.465767e-03 2.836781e-02 -> Transition dipole moment: 0 -> 4 -1.147397e+00 1.667307e-02 -6.688291e-03 1.147537e+00 -2.916392e+00 4.237871e-02 -1.699994e-02 2.916749e+00 +> Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 +> Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 +> Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 +> Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 < Core kinetic: 2.613711e-05 7.112327e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 @@ -67575,9 +67642,9 @@ < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.678035e-07 -4.566203e-06 -> (inc. core rep.): 4.033601e+00 1.097608e+02 -> Total: 4.066597e+00 1.106586e+02 -> Error: 2.439185e-02 6.637412e-01 +> (inc. core rep.): 4.033604e+00 1.097608e+02 +> Total: 4.066600e+00 1.106587e+02 +> Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 @@ -67586,14 +67653,14 @@ < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07 -> Atom coordinates: 0 C -7.192240e-05 3.785039e-02 -2.718071e-06 -3.805969e-05 2.002956e-02 -1.438341e-06 +> Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 -> Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856267e-03 -3.529273e-01 1.044723e+00 9.822943e-04 +> Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 -> Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952320e-06 1.862289e+00 -1.045742e+00 -3.149832e-06 +> Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02 @@ -67604,14 +67671,14 @@ < Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03 < Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03 < Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04 -> Atom momenta: 0 C -4.520215e-03 3.558365e-03 -1.697285e-04 -3.766410e-01 2.964961e-01 -1.414241e-02 -> Atom momenta: 1 C 2.799726e-02 -1.431432e-03 -1.509620e-05 2.332835e+00 -1.192722e-01 -1.257871e-03 -> Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778356e-04 -2.454451e+00 3.032873e+00 -1.481792e-02 -> Atom momenta: 3 H -3.029370e-02 -1.921429e-02 -2.830289e-02 -2.524183e+00 -1.601005e+00 -2.358301e+00 -> Atom momenta: 4 H -3.080767e-02 -1.990112e-02 2.834234e-02 -2.567009e+00 -1.658235e+00 2.361589e+00 -> Atom momenta: 5 H 2.251612e-02 2.858363e-02 -4.773435e-02 1.876126e+00 2.381693e+00 -3.977402e+00 -> Atom momenta: 6 H 2.154434e-02 2.875478e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 -> Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197887e-05 1.918169e+00 -4.728505e+00 -2.664597e-03 +> Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 +> Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 +> Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 +> Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 +> Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 +> Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 +> Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 +> Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 @@ -67628,28 +67695,28 @@ < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 -> Energy of MO: 2 occ -2.775203e+00 -7.551771e+01 -> Energy of MO: 3 occ -2.773383e+00 -7.546820e+01 +> Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 +> Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 -> Energy of MO: 5 occ -2.620107e+00 -7.129732e+01 +> Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 -> Energy of MO: 10 unocc -2.408762e+00 -6.554627e+01 +> Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 -> Electronic energy(SCF): 4.053808e+00 1.103106e+02 +> Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 -> Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.818942e-02 6.626175e+00 1.683669e+01 -4.226648e-01 -4.623291e-02 1.684206e+01 +> Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 -> Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.081318e-03 6.658114e+00 1.691868e+01 -3.928010e-01 -1.037368e-02 1.692324e+01 +> Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02 -> Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410811e-02 3.711531e-02 -8.198705e-02 -2.986379e-02 -3.585924e-02 9.433773e-02 +> Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 @@ -67658,7 +67725,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910283e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -67677,38 +67744,38 @@ < Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10) -> Excitation energies: 1 -5.256602e-02 -1.430406e+00 1.221641e-03 (6 -> 7) -> Excitation energies: 2 -3.680749e-02 -1.001591e+00 2.975010e-02 (6 -> 7) -> Excitation energies: 3 -1.874819e-02 -5.101683e-01 2.572048e-02 (6 -> 8) -> Excitation energies: 4 2.667125e-02 7.257674e-01 9.729428e-01 (6 -> 7) +> Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) +> Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) +> Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) +> Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 < Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01 -> Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.818942e-02 6.626175e+00 1.683669e+01 -4.226648e-01 -4.623291e-02 1.684206e+01 -> Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.818942e-02 6.626176e+00 1.683670e+01 -4.226648e-01 -4.623289e-02 1.684206e+01 -> Total dipole moment: 2 6.624965e+00 -1.662941e-01 -1.818397e-02 6.627077e+00 1.683898e+01 -4.226776e-01 -4.621906e-02 1.684435e+01 -> Total dipole moment: 3 6.624897e+00 -1.663109e-01 -1.819551e-02 6.627009e+00 1.683881e+01 -4.227203e-01 -4.624838e-02 1.684418e+01 -> Total dipole moment: 4 7.585498e+00 -1.716095e-01 -1.233212e-02 7.587449e+00 1.928042e+01 -4.361880e-01 -3.134512e-02 1.928538e+01 +> Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 +> Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 +> Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 +> Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 +> Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02 < Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 -> Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.081318e-03 6.658114e+00 1.691868e+01 -3.928010e-01 -1.037368e-02 1.692324e+01 -> Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.081309e-03 6.658115e+00 1.691868e+01 -3.928010e-01 -1.037365e-02 1.692324e+01 -> Electronic dipole moment: 2 6.657221e+00 -1.545448e-01 -4.075868e-03 6.659016e+00 1.692097e+01 -3.928138e-01 -1.035982e-02 1.692553e+01 -> Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.087404e-03 6.658949e+00 1.692080e+01 -3.928565e-01 -1.038915e-02 1.692536e+01 -> Electronic dipole moment: 4 7.617755e+00 -1.598602e-01 1.775990e-03 7.619432e+00 1.936240e+01 -4.063242e-01 4.514117e-03 1.936667e+01 +> Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 +> Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 +> Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 +> Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 +> Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 < Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 -> Transition dipole moment: 0 -> 1 -1.436197e-03 2.076647e-05 -2.864582e-06 1.436350e-03 -3.650450e-03 5.278311e-05 -7.281043e-06 3.650839e-03 -> Transition dipole moment: 0 -> 2 -3.491906e-02 4.589832e-04 -3.371296e-04 3.492370e-02 -8.875542e-02 1.166619e-03 -8.568983e-04 8.876722e-02 -> Transition dipole moment: 0 -> 3 -1.036644e-02 -7.568791e-05 -4.000302e-03 1.111176e-02 -2.634886e-02 -1.923795e-04 -1.016776e-02 2.824328e-02 -> Transition dipole moment: 0 -> 4 -1.144038e+00 1.686917e-02 -6.520886e-03 1.144181e+00 -2.907854e+00 4.287716e-02 -1.657444e-02 2.908218e+00 +> Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 +> Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 +> Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 +> Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 < Core kinetic: 4.078713e-05 1.109883e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 @@ -67716,9 +67783,9 @@ < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885590e-07 -5.130991e-06 -> (inc. core rep.): 4.001242e+00 1.088802e+02 -> Total: 4.052627e+00 1.102785e+02 -> Error: 3.836210e-02 1.043894e+00 +> (inc. core rep.): 4.001241e+00 1.088802e+02 +> Total: 4.052626e+00 1.102784e+02 +> Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 @@ -67727,14 +67794,14 @@ < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07 -> Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.211022e-06 -5.914138e-05 2.004625e-02 -2.228377e-06 +> Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 -> Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837531e-03 -3.545713e-01 1.046753e+00 9.723794e-04 +> Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 -> Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.337568e-06 1.863574e+00 -1.048909e+00 -4.941228e-06 +> Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02 @@ -67745,14 +67812,14 @@ < Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03 < Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03 < Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04 -> Atom momenta: 0 C -5.586910e-03 4.457931e-03 -2.087192e-04 -4.655220e-01 3.714513e-01 -1.739125e-02 -> Atom momenta: 1 C 3.496968e-02 -1.793083e-03 -1.884775e-05 2.913802e+00 -1.494063e-01 -1.570464e-03 -> Atom momenta: 2 H -3.678108e-02 4.537864e-02 -2.214354e-04 -3.064736e+00 3.781115e+00 -1.845081e-02 -> Atom momenta: 3 H -3.783221e-02 -2.396621e-02 -3.529462e-02 -3.152319e+00 -1.996953e+00 -2.940878e+00 -> Atom momenta: 4 H -3.847304e-02 -2.482046e-02 3.534040e-02 -3.205716e+00 -2.068132e+00 2.944693e+00 -> Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957777e-02 2.341096e+00 2.972650e+00 -4.964240e+00 -> Atom momenta: 6 H 2.688379e-02 3.589014e-02 6.002131e-02 2.240057e+00 2.990499e+00 5.001196e+00 -> Atom momenta: 7 H 2.872337e-02 -7.082289e-02 -4.030773e-05 2.393338e+00 -5.901225e+00 -3.358589e-03 +> Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 +> Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 +> Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 +> Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 +> Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 +> Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 +> Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 +> Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 @@ -69224,26 +69291,26 @@ < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 -> Energy of MO: 0 occ -3.527103e+00 -9.597811e+01 -> Energy of MO: 1 occ -3.076153e+00 -8.370707e+01 +> Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 +> Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 -> Energy of MO: 4 occ -2.680313e+00 -7.293561e+01 +> Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 -> Energy of MO: 6 occ -2.554424e+00 -6.950997e+01 +> Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 -> Energy of MO: 8 unocc -2.457265e+00 -6.686613e+01 -> Energy of MO: 9 unocc -2.455334e+00 -6.681359e+01 -> Energy of MO: 10 unocc -2.403985e+00 -6.541629e+01 -> Energy of MO: 11 unocc -2.054493e+00 -5.590606e+01 +> Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 +> Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 +> Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 +> Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 -> Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.798282e-02 6.744263e+00 1.713685e+01 -4.263174e-01 -4.570779e-02 1.714221e+01 +> Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 -> Electronic Dipole moment(SCF): 6.769840e+00 -1.563906e-01 -3.838423e-03 6.771647e+00 1.720722e+01 -3.975052e-01 -9.756300e-03 1.721181e+01 +> Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 @@ -69252,7 +69319,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585797e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -69309,54 +69376,54 @@ < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) -> Excitation energies: 1 -5.248982e-02 -1.428332e+00 1.335031e-03 (6 -> 7) -> Excitation energies: 2 -3.473689e-02 -9.452464e-01 2.885273e-02 (6 -> 7) -> Excitation energies: 3 -1.892454e-02 -5.149671e-01 2.741407e-02 (6 -> 8) -> Excitation energies: 4 2.728478e-02 7.424627e-01 9.774369e-01 (6 -> 7) -> Excitation energies: 5 5.885606e-02 1.601568e+00 9.299817e-01 (6 -> 8) -> Excitation energies: 6 5.996371e-02 1.631709e+00 9.302545e-01 (6 -> 9) -> Excitation energies: 7 9.494235e-02 2.583534e+00 1.972901e-02 (6 -> 7) -> Excitation energies: 8 9.766088e-02 2.657509e+00 7.639117e-02 (6 -> 7) -> Excitation energies: 9 1.591455e-01 4.330605e+00 8.532880e-02 (6 -> 11) -> Excitation energies: 10 1.627780e-01 4.429451e+00 1.310125e-01 (6 -> 12) -> Excitation energies: 11 2.101191e-01 5.717677e+00 5.489217e-02 (6 -> 10) -> Excitation energies: 12 2.284470e-01 6.216410e+00 1.429431e-01 (6 -> 10) -> Excitation energies: 13 2.447372e-01 6.659690e+00 1.035175e-01 (6 -> 12) -> Excitation energies: 14 2.671316e-01 7.269080e+00 9.304569e-01 (5 -> 11) -> Excitation energies: 15 2.829949e-01 7.700745e+00 1.746713e-01 (5 -> 11) -> Excitation energies: 16 3.045817e-01 8.288157e+00 1.203375e-01 (4 -> 8) -> Excitation energies: 17 3.174327e-01 8.637853e+00 1.054798e-01 (5 -> 12) -> Excitation energies: 18 3.188416e-01 8.676190e+00 4.651031e-02 (5 -> 12) -> Excitation energies: 19 3.217421e-01 8.755118e+00 6.493711e-01 (5 -> 13) -> Excitation energies: 20 3.222047e-01 8.767705e+00 8.536246e-01 (5 -> 12) -> Excitation energies: 21 3.302366e-01 8.986268e+00 2.947067e-01 (6 -> 12) -> Excitation energies: 22 3.481495e-01 9.473707e+00 4.834769e-01 (6 -> 11) -> Excitation energies: 23 3.643934e-01 9.915727e+00 7.150786e-01 (6 -> 12) -> Excitation energies: 24 3.869750e-01 1.053021e+01 8.896936e-01 (6 -> 13) -> Excitation energies: 25 4.055216e-01 1.103489e+01 4.656132e-01 (3 -> 10) -> Excitation energies: 26 4.213443e-01 1.146545e+01 6.028926e-01 (6 -> 11) -> Excitation energies: 27 5.119705e-01 1.393154e+01 2.776515e-01 (4 -> 11) -> Excitation energies: 28 5.567549e-01 1.515019e+01 1.277998e-01 (4 -> 12) -> Excitation energies: 29 5.779745e-01 1.572761e+01 9.254044e-01 (4 -> 11) -> Excitation energies: 30 5.849292e-01 1.591686e+01 1.161616e-01 (4 -> 11) -> Excitation energies: 31 6.171374e-01 1.679330e+01 6.941708e-01 (4 -> 12) -> Excitation energies: 32 6.218715e-01 1.692212e+01 6.124296e-01 (4 -> 12) -> Excitation energies: 33 6.357439e-01 1.729961e+01 9.297040e-01 (4 -> 13) -> Excitation energies: 34 7.136293e-01 1.941900e+01 7.520909e-01 (3 -> 11) -> Excitation energies: 35 7.186907e-01 1.955673e+01 7.535282e-01 (2 -> 11) -> Excitation energies: 36 7.836076e-01 2.132322e+01 8.051102e-01 (3 -> 12) -> Excitation energies: 37 7.871849e-01 2.142056e+01 8.040977e-01 (2 -> 12) -> Excitation energies: 38 8.006431e-01 2.178678e+01 7.451031e-01 (3 -> 13) -> Excitation energies: 39 8.062893e-01 2.194042e+01 7.437875e-01 (2 -> 13) +> Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) +> Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) +> Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) +> Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) +> Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) +> Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) +> Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) +> Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) +> Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) +> Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) +> Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) +> Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) +> Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) +> Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) +> Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) +> Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) +> Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) +> Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) +> Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) +> Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) +> Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) +> Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) +> Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) +> Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) +> Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) +> Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) +> Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) +> Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) +> Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) +> Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) +> Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) +> Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) +> Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) +> Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) +> Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) +> Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) +> Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) +> Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) +> Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) -> Excitation energies: 41 9.343481e-01 2.542511e+01 9.474752e-01 (1 -> 12) -> Excitation energies: 42 9.519353e-01 2.590369e+01 9.351551e-01 (1 -> 13) +> Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) +> Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) -> Excitation energies: 44 1.053317e+00 2.866243e+01 9.927651e-01 (0 -> 8) -> Excitation energies: 45 1.055005e+00 2.870839e+01 9.949751e-01 (0 -> 9) +> Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) +> Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) -> Excitation energies: 48 1.483453e+00 4.036712e+01 9.792053e-01 (0 -> 12) +> Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 @@ -69408,56 +69475,56 @@ < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 -> Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.798282e-02 6.744263e+00 1.713685e+01 -4.263174e-01 -4.570779e-02 1.714221e+01 -> Total dipole moment: 1 6.742155e+00 -1.677262e-01 -1.798282e-02 6.744265e+00 1.713685e+01 -4.263175e-01 -4.570777e-02 1.714222e+01 -> Total dipole moment: 2 6.743090e+00 -1.677375e-01 -1.797911e-02 6.745200e+00 1.713923e+01 -4.263462e-01 -4.569834e-02 1.714459e+01 -> Total dipole moment: 3 6.743121e+00 -1.677516e-01 -1.798801e-02 6.745232e+00 1.713931e+01 -4.263821e-01 -4.572098e-02 1.714467e+01 -> Total dipole moment: 4 7.813464e+00 -1.806372e-01 -1.369924e-02 7.815564e+00 1.985985e+01 -4.591340e-01 -3.482000e-02 1.986519e+01 -> Total dipole moment: 5 7.878088e+00 -1.997404e-01 -2.468207e-02 7.880658e+00 2.002411e+01 -5.076895e-01 -6.273559e-02 2.003064e+01 -> Total dipole moment: 6 7.872737e+00 -2.005064e-01 -2.070450e-02 7.875317e+00 2.001050e+01 -5.096366e-01 -5.262560e-02 2.001706e+01 -> Total dipole moment: 7 6.742620e+00 -1.677528e-01 -1.798316e-02 6.744730e+00 1.713803e+01 -4.263852e-01 -4.570864e-02 1.714340e+01 -> Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797915e-02 6.750822e+00 1.715350e+01 -4.273400e-01 -4.569844e-02 1.715888e+01 -> Total dipole moment: 9 6.738328e+00 -1.705839e-01 -1.818622e-02 6.740511e+00 1.712713e+01 -4.335811e-01 -4.622477e-02 1.713267e+01 -> Total dipole moment: 10 6.731353e+00 -1.782134e-01 -1.835474e-02 6.733736e+00 1.710940e+01 -4.529734e-01 -4.665310e-02 1.711545e+01 -> Total dipole moment: 11 6.741807e+00 -1.687700e-01 -1.813735e-02 6.743944e+00 1.713597e+01 -4.289707e-01 -4.610055e-02 1.714140e+01 -> Total dipole moment: 12 6.721676e+00 -1.714250e-01 -1.896615e-02 6.723888e+00 1.708480e+01 -4.357190e-01 -4.820716e-02 1.709042e+01 -> Total dipole moment: 13 6.741619e+00 -1.748788e-01 -1.804125e-02 6.743911e+00 1.713549e+01 -4.444978e-01 -4.585628e-02 1.714132e+01 -> Total dipole moment: 14 6.633757e+00 -4.891853e-01 -3.869179e-02 6.651882e+00 1.686133e+01 -1.243385e+00 -9.834474e-02 1.690740e+01 -> Total dipole moment: 15 6.740151e+00 -1.780251e-01 -1.869319e-02 6.742528e+00 1.713176e+01 -4.524948e-01 -4.751337e-02 1.713780e+01 -> Total dipole moment: 16 6.749064e+00 -1.774756e-01 -1.809787e-02 6.751421e+00 1.715441e+01 -4.510981e-01 -4.600021e-02 1.716040e+01 -> Total dipole moment: 17 6.746637e+00 -1.744024e-01 -1.796649e-02 6.748915e+00 1.714824e+01 -4.432867e-01 -4.566628e-02 1.715403e+01 -> Total dipole moment: 18 6.742687e+00 -1.686561e-01 -1.797946e-02 6.744820e+00 1.713821e+01 -4.286811e-01 -4.569925e-02 1.714363e+01 -> Total dipole moment: 19 6.574266e+00 7.989380e-02 -2.354667e-02 6.574793e+00 1.671012e+01 2.030698e-01 -5.984967e-02 1.671146e+01 -> Total dipole moment: 20 6.870788e+00 -5.413955e-01 -1.664305e-02 6.892105e+00 1.746380e+01 -1.376090e+00 -4.230241e-02 1.751799e+01 -> Total dipole moment: 21 6.748645e+00 -2.285983e-01 -1.806261e-02 6.752540e+00 1.715335e+01 -5.810389e-01 -4.591058e-02 1.716325e+01 -> Total dipole moment: 22 6.602446e+00 -1.504584e-01 -2.373730e-02 6.604203e+00 1.678175e+01 -3.824272e-01 -6.033420e-02 1.678621e+01 -> Total dipole moment: 23 6.619881e+00 -4.872628e-01 -1.855079e-02 6.637816e+00 1.682606e+01 -1.238499e+00 -4.715141e-02 1.687165e+01 -> Total dipole moment: 24 6.442087e+00 7.567481e-01 -1.180422e-02 6.486393e+00 1.637416e+01 1.923462e+00 -3.000334e-02 1.648677e+01 -> Total dipole moment: 25 6.338449e+00 -3.552681e-01 -2.843251e-02 6.348461e+00 1.611073e+01 -9.030017e-01 -7.226825e-02 1.613618e+01 -> Total dipole moment: 26 6.315166e+00 -1.776702e-01 -3.276701e-02 6.317749e+00 1.605155e+01 -4.515927e-01 -8.328546e-02 1.605812e+01 -> Total dipole moment: 27 6.646295e+00 -2.031955e-01 -2.044665e-02 6.649432e+00 1.689320e+01 -5.164716e-01 -5.197022e-02 1.690117e+01 -> Total dipole moment: 28 6.699670e+00 -1.870726e-01 -1.878899e-02 6.702308e+00 1.702887e+01 -4.754911e-01 -4.775686e-02 1.703557e+01 -> Total dipole moment: 29 5.714263e+00 -5.255599e-01 -4.087795e-02 5.738526e+00 1.452421e+01 -1.335840e+00 -1.039014e-01 1.458588e+01 -> Total dipole moment: 30 6.722031e+00 -1.742765e-01 -1.853718e-02 6.724315e+00 1.708570e+01 -4.429667e-01 -4.711683e-02 1.709151e+01 -> Total dipole moment: 31 6.341125e+00 -4.374299e-01 -1.825300e-02 6.356221e+00 1.611754e+01 -1.111836e+00 -4.639451e-02 1.615591e+01 -> Total dipole moment: 32 6.362601e+00 -4.029699e-01 -2.022269e-02 6.375381e+00 1.617212e+01 -1.024247e+00 -5.140096e-02 1.620461e+01 -> Total dipole moment: 33 5.911575e+00 7.344004e-01 -1.069871e-02 5.957028e+00 1.502573e+01 1.866660e+00 -2.719340e-02 1.514126e+01 -> Total dipole moment: 34 5.373050e+00 -5.796969e-01 -4.287012e-02 5.404402e+00 1.365693e+01 -1.473443e+00 -1.089650e-01 1.373662e+01 -> Total dipole moment: 35 5.372403e+00 -5.826633e-01 -4.247183e-02 5.404074e+00 1.365529e+01 -1.480983e+00 -1.079526e-01 1.373579e+01 -> Total dipole moment: 36 5.768077e+00 -6.730849e-01 -1.533315e-02 5.807236e+00 1.466099e+01 -1.710812e+00 -3.897298e-02 1.476052e+01 -> Total dipole moment: 37 5.775052e+00 -6.750526e-01 -1.425394e-02 5.814390e+00 1.467872e+01 -1.715813e+00 -3.622991e-02 1.477871e+01 -> Total dipole moment: 38 5.635989e+00 8.090986e-01 -8.240367e-03 5.693775e+00 1.432526e+01 2.056524e+00 -2.094493e-02 1.447214e+01 -> Total dipole moment: 39 5.644433e+00 8.094477e-01 -7.842032e-03 5.702183e+00 1.434672e+01 2.057411e+00 -1.993246e-02 1.449351e+01 -> Total dipole moment: 40 6.082879e+00 -5.525545e-01 -4.072561e-02 6.108060e+00 1.546114e+01 -1.404454e+00 -1.035142e-01 1.552514e+01 -> Total dipole moment: 41 6.409648e+00 -6.667796e-01 -1.530526e-02 6.444255e+00 1.629170e+01 -1.694785e+00 -3.890211e-02 1.637967e+01 -> Total dipole moment: 42 6.288522e+00 7.290605e-01 -9.351523e-03 6.330650e+00 1.598383e+01 1.853087e+00 -2.376920e-02 1.609091e+01 -> Total dipole moment: 43 7.393303e+00 -1.738381e-01 -1.088634e-02 7.395354e+00 1.879190e+01 -4.418524e-01 -2.767033e-02 1.879712e+01 -> Total dipole moment: 44 7.459835e+00 -1.853059e-01 -2.164193e-02 7.462167e+00 1.896101e+01 -4.710006e-01 -5.500831e-02 1.896694e+01 -> Total dipole moment: 45 7.459918e+00 -1.863630e-01 -1.631595e-02 7.462264e+00 1.896122e+01 -4.736876e-01 -4.147100e-02 1.896719e+01 -> Total dipole moment: 46 5.345616e+00 -3.320173e-01 -6.120897e-02 5.356267e+00 1.358720e+01 -8.439040e-01 -1.555777e-01 1.361428e+01 -> Total dipole moment: 47 5.714886e+00 -5.910253e-01 -4.303505e-02 5.745527e+00 1.452579e+01 -1.502237e+00 -1.093842e-01 1.460368e+01 -> Total dipole moment: 48 6.118025e+00 -6.852610e-01 -1.516035e-02 6.156301e+00 1.555047e+01 -1.741760e+00 -3.853378e-02 1.564776e+01 -> Total dipole moment: 49 5.988703e+00 7.985297e-01 -8.453637e-03 6.041712e+00 1.522177e+01 2.029660e+00 -2.148701e-02 1.535650e+01 +> Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 +> Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 +> Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 +> Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 +> Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 +> Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 +> Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 +> Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 +> Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 +> Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 +> Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 +> Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 +> Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 +> Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 +> Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 +> Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 +> Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 +> Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 +> Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 +> Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 +> Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 +> Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 +> Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 +> Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 +> Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 +> Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 +> Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 +> Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 +> Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 +> Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 +> Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 +> Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 +> Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 +> Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 +> Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 +> Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 +> Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 +> Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 +> Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 +> Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 +> Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 +> Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 +> Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 +> Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 +> Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 +> Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 +> Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 +> Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 +> Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 +> Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 @@ -69508,56 +69575,56 @@ < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 -> Electronic dipole moment: 0 6.769840e+00 -1.563906e-01 -3.838423e-03 6.771647e+00 1.720722e+01 -3.975052e-01 -9.756300e-03 1.721181e+01 -> Electronic dipole moment: 1 6.769842e+00 -1.563906e-01 -3.838415e-03 6.771649e+00 1.720723e+01 -3.975053e-01 -9.756279e-03 1.721182e+01 -> Electronic dipole moment: 2 6.770777e+00 -1.564019e-01 -3.834705e-03 6.772584e+00 1.720960e+01 -3.975340e-01 -9.746850e-03 1.721419e+01 -> Electronic dipole moment: 3 6.770808e+00 -1.564160e-01 -3.843612e-03 6.772616e+00 1.720968e+01 -3.975699e-01 -9.769489e-03 1.721428e+01 -> Electronic dipole moment: 4 7.841151e+00 -1.693016e-01 4.451610e-04 7.842979e+00 1.993022e+01 -4.303219e-01 1.131487e-03 1.993487e+01 -> Electronic dipole moment: 5 7.905774e+00 -1.884048e-01 -1.053767e-02 7.908026e+00 2.009448e+01 -4.788773e-01 -2.678410e-02 2.010020e+01 -> Electronic dipole moment: 6 7.900424e+00 -1.891708e-01 -6.560101e-03 7.902691e+00 2.008088e+01 -4.808244e-01 -1.667412e-02 2.008664e+01 -> Electronic dipole moment: 7 6.770306e+00 -1.564172e-01 -3.838757e-03 6.772114e+00 1.720841e+01 -3.975730e-01 -9.757150e-03 1.721300e+01 -> Electronic dipole moment: 8 6.776391e+00 -1.567929e-01 -3.834745e-03 6.778206e+00 1.722387e+01 -3.985278e-01 -9.746952e-03 1.722849e+01 -> Electronic dipole moment: 9 6.766015e+00 -1.592483e-01 -4.041817e-03 6.767890e+00 1.719750e+01 -4.047689e-01 -1.027328e-02 1.720226e+01 -> Electronic dipole moment: 10 6.759039e+00 -1.668778e-01 -4.210337e-03 6.761101e+00 1.717977e+01 -4.241612e-01 -1.070161e-02 1.718501e+01 -> Electronic dipole moment: 11 6.769494e+00 -1.574344e-01 -3.992946e-03 6.771326e+00 1.720634e+01 -4.001585e-01 -1.014906e-02 1.721100e+01 -> Electronic dipole moment: 12 6.749363e+00 -1.600894e-01 -4.821752e-03 6.751263e+00 1.715517e+01 -4.069068e-01 -1.225567e-02 1.716000e+01 -> Electronic dipole moment: 13 6.769306e+00 -1.635433e-01 -3.896845e-03 6.771282e+00 1.720586e+01 -4.156856e-01 -9.904795e-03 1.721089e+01 -> Electronic dipole moment: 14 6.661444e+00 -4.778497e-01 -2.454739e-02 6.678606e+00 1.693171e+01 -1.214573e+00 -6.239325e-02 1.697533e+01 -> Electronic dipole moment: 15 6.767838e+00 -1.666895e-01 -4.548793e-03 6.769892e+00 1.720213e+01 -4.236826e-01 -1.156188e-02 1.720735e+01 -> Electronic dipole moment: 16 6.776751e+00 -1.661400e-01 -3.953471e-03 6.778788e+00 1.722479e+01 -4.222859e-01 -1.004872e-02 1.722996e+01 -> Electronic dipole moment: 17 6.774324e+00 -1.630668e-01 -3.822094e-03 6.776287e+00 1.721862e+01 -4.144745e-01 -9.714795e-03 1.722361e+01 -> Electronic dipole moment: 18 6.770374e+00 -1.573205e-01 -3.835064e-03 6.772203e+00 1.720858e+01 -3.998689e-01 -9.747761e-03 1.721323e+01 -> Electronic dipole moment: 19 6.601953e+00 9.122938e-02 -9.402267e-03 6.602590e+00 1.678049e+01 2.318820e-01 -2.389818e-02 1.678211e+01 -> Electronic dipole moment: 20 6.898474e+00 -5.300599e-01 -2.498646e-03 6.918809e+00 1.753418e+01 -1.347278e+00 -6.350925e-03 1.758586e+01 -> Electronic dipole moment: 21 6.776332e+00 -2.172627e-01 -3.918206e-03 6.779815e+00 1.722372e+01 -5.522268e-01 -9.959088e-03 1.723257e+01 -> Electronic dipole moment: 22 6.630133e+00 -1.391228e-01 -9.592894e-03 6.631599e+00 1.685212e+01 -3.536150e-01 -2.438271e-02 1.685585e+01 -> Electronic dipole moment: 23 6.647568e+00 -4.759272e-01 -4.406387e-03 6.664585e+00 1.689644e+01 -1.209687e+00 -1.119992e-02 1.693969e+01 -> Electronic dipole moment: 24 6.469774e+00 7.680837e-01 2.340181e-03 6.515208e+00 1.644453e+01 1.952274e+00 5.948149e-03 1.656001e+01 -> Electronic dipole moment: 25 6.366136e+00 -3.439325e-01 -1.428811e-02 6.375435e+00 1.618111e+01 -8.741895e-01 -3.631677e-02 1.620474e+01 -> Electronic dipole moment: 26 6.342852e+00 -1.663346e-01 -1.862261e-02 6.345060e+00 1.612193e+01 -4.227805e-01 -4.733397e-02 1.612754e+01 -> Electronic dipole moment: 27 6.673982e+00 -1.918599e-01 -6.302252e-03 6.676742e+00 1.696357e+01 -4.876594e-01 -1.601873e-02 1.697059e+01 -> Electronic dipole moment: 28 6.727357e+00 -1.757370e-01 -4.644590e-03 6.729654e+00 1.709924e+01 -4.466789e-01 -1.180537e-02 1.710508e+01 -> Electronic dipole moment: 29 5.741949e+00 -5.142243e-01 -2.673355e-02 5.764991e+00 1.459458e+01 -1.307028e+00 -6.794992e-02 1.465315e+01 -> Electronic dipole moment: 30 6.749718e+00 -1.629409e-01 -4.392784e-03 6.751686e+00 1.715607e+01 -4.141545e-01 -1.116534e-02 1.716108e+01 -> Electronic dipole moment: 31 6.368812e+00 -4.260943e-01 -4.108602e-03 6.383051e+00 1.618791e+01 -1.083024e+00 -1.044303e-02 1.622410e+01 -> Electronic dipole moment: 32 6.390288e+00 -3.916343e-01 -6.078288e-03 6.402280e+00 1.624249e+01 -9.954353e-01 -1.544947e-02 1.627298e+01 -> Electronic dipole moment: 33 5.939262e+00 7.457360e-01 3.445695e-03 5.985898e+00 1.509610e+01 1.895472e+00 8.758085e-03 1.521464e+01 -> Electronic dipole moment: 34 5.400737e+00 -5.683613e-01 -2.872572e-02 5.430637e+00 1.372731e+01 -1.444631e+00 -7.301352e-02 1.380331e+01 -> Electronic dipole moment: 35 5.400090e+00 -5.713277e-01 -2.832743e-02 5.430303e+00 1.372566e+01 -1.452170e+00 -7.200115e-02 1.380246e+01 -> Electronic dipole moment: 36 5.795763e+00 -6.617493e-01 -1.188745e-03 5.833420e+00 1.473136e+01 -1.681999e+00 -3.021488e-03 1.482708e+01 -> Electronic dipole moment: 37 5.802739e+00 -6.637171e-01 -1.095378e-04 5.840574e+00 1.474909e+01 -1.687001e+00 -2.784174e-04 1.484526e+01 -> Electronic dipole moment: 38 5.663676e+00 8.204341e-01 5.904035e-03 5.722794e+00 1.439563e+01 2.085336e+00 1.500656e-02 1.454589e+01 -> Electronic dipole moment: 39 5.672120e+00 8.207833e-01 6.302369e-03 5.731202e+00 1.441709e+01 2.086224e+00 1.601903e-02 1.456726e+01 -> Electronic dipole moment: 40 6.110566e+00 -5.412189e-01 -2.658121e-02 6.134545e+00 1.553151e+01 -1.375642e+00 -6.756271e-02 1.559246e+01 -> Electronic dipole moment: 41 6.437335e+00 -6.554440e-01 -1.160862e-03 6.470618e+00 1.636208e+01 -1.665973e+00 -2.950618e-03 1.644667e+01 -> Electronic dipole moment: 42 6.316209e+00 7.403961e-01 4.792878e-03 6.359458e+00 1.605420e+01 1.881899e+00 1.218228e-02 1.616413e+01 -> Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.258057e-03 7.422769e+00 1.886228e+01 -4.130402e-01 8.281156e-03 1.886680e+01 -> Electronic dipole moment: 44 7.487522e+00 -1.739703e-01 -7.497528e-03 7.489546e+00 1.903139e+01 -4.421884e-01 -1.905682e-02 1.903653e+01 -> Electronic dipole moment: 45 7.487605e+00 -1.750274e-01 -2.171544e-03 7.489651e+00 1.903160e+01 -4.448754e-01 -5.519516e-03 1.903680e+01 -> Electronic dipole moment: 46 5.373303e+00 -3.206817e-01 -4.706456e-02 5.383070e+00 1.365758e+01 -8.150918e-01 -1.196262e-01 1.368240e+01 -> Electronic dipole moment: 47 5.742573e+00 -5.796897e-01 -2.889064e-02 5.771830e+00 1.459617e+01 -1.473425e+00 -7.343271e-02 1.467053e+01 -> Electronic dipole moment: 48 6.145712e+00 -6.739254e-01 -1.015953e-03 6.182552e+00 1.562084e+01 -1.712948e+00 -2.582295e-03 1.571448e+01 -> Electronic dipole moment: 49 6.016390e+00 8.098653e-01 5.690764e-03 6.070656e+00 1.529214e+01 2.058473e+00 1.446448e-02 1.543007e+01 +> Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 +> Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 +> Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 +> Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 +> Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 +> Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 +> Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 +> Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 +> Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 +> Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 +> Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 +> Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 +> Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 +> Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 +> Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 +> Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 +> Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 +> Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 +> Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 +> Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 +> Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 +> Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 +> Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 +> Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 +> Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 +> Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 +> Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 +> Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 +> Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 +> Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 +> Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 +> Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 +> Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 +> Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 +> Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 +> Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 +> Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 +> Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 +> Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 +> Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 +> Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 +> Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 +> Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 +> Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 +> Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 +> Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 +> Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 +> Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 +> Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 +> Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 @@ -69607,55 +69674,55 @@ < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 -> Transition dipole moment: 0 -> 1 -1.515165e-03 2.559638e-05 -1.557687e-06 1.515382e-03 -3.851166e-03 6.505951e-05 -3.959245e-06 3.851717e-03 -> Transition dipole moment: 0 -> 2 -3.270546e-02 5.078730e-04 -2.592424e-04 3.271043e-02 -8.312900e-02 1.290885e-03 -6.589287e-04 8.314163e-02 -> Transition dipole moment: 0 -> 3 -1.011580e-02 -8.801401e-05 -3.970239e-03 1.086738e-02 -2.571181e-02 -2.237093e-04 -1.009134e-02 2.762214e-02 -> Transition dipole moment: 0 -> 4 -1.109670e+00 1.934661e-02 -4.670885e-03 1.109848e+00 -2.820500e+00 4.917419e-02 -1.187221e-02 2.820954e+00 -> Transition dipole moment: 0 -> 5 4.465453e-02 -8.420872e-02 -1.326761e-01 1.633649e-01 1.135005e-01 -2.140372e-01 -3.372292e-01 4.152323e-01 -> Transition dipole moment: 0 -> 6 4.000514e-02 -1.373202e-01 7.474100e-02 1.613799e-01 1.016830e-01 -3.490333e-01 1.899727e-01 4.101869e-01 -> Transition dipole moment: 0 -> 7 -2.598213e-02 5.483802e-04 -1.337145e-03 2.602229e-02 -6.604000e-02 1.393844e-03 -3.398683e-03 6.614208e-02 -> Transition dipole moment: 0 -> 8 -1.017436e-01 9.337542e-04 8.209597e-04 1.017512e-01 -2.586065e-01 2.373367e-03 2.086672e-03 2.586259e-01 -> Transition dipole moment: 0 -> 9 3.773117e-02 1.098882e-04 -9.687593e-04 3.774376e-02 9.590309e-02 2.793079e-04 -2.462341e-03 9.593510e-02 -> Transition dipole moment: 0 -> 10 -8.999359e-03 -1.760922e-03 -4.928077e-04 9.183254e-03 -2.287409e-02 -4.475817e-03 -1.252592e-03 2.334151e-02 -> Transition dipole moment: 0 -> 11 1.788321e-03 -4.774458e-03 -6.305783e-03 8.109034e-03 4.545460e-03 -1.213546e-02 -1.602770e-02 2.061111e-02 -> Transition dipole moment: 0 -> 12 2.803203e-03 -1.028697e-03 -4.681781e-02 4.691293e-02 7.125032e-03 -2.614688e-03 -1.189990e-01 1.192408e-01 -> Transition dipole moment: 0 -> 13 -1.272516e-02 5.331329e-04 9.211604e-03 1.571839e-02 -3.234415e-02 1.355089e-03 2.341357e-02 3.995216e-02 -> Transition dipole moment: 0 -> 14 8.143174e-03 7.514037e-01 -2.583230e-02 7.518917e-01 2.069789e-02 1.909878e+00 -6.565916e-02 1.911118e+00 -> Transition dipole moment: 0 -> 15 -5.243204e-03 1.435513e-01 -3.969227e-03 1.437019e-01 -1.332690e-02 3.648711e-01 -1.008877e-02 3.652538e-01 -> Transition dipole moment: 0 -> 16 -2.515513e-02 6.780380e-03 2.112596e-02 3.354192e-02 -6.393798e-02 1.723401e-02 5.369685e-02 8.525507e-02 -> Transition dipole moment: 0 -> 17 -1.712891e-02 3.544006e-03 3.639572e-02 4.038079e-02 -4.353736e-02 9.007967e-03 9.250872e-02 1.026378e-01 -> Transition dipole moment: 0 -> 18 1.308724e-02 -6.368908e-03 1.158617e-02 1.860318e-02 3.326446e-02 -1.618815e-02 2.944911e-02 4.728457e-02 -> Transition dipole moment: 0 -> 19 -1.325497e-01 2.557199e-01 -8.828024e-02 3.012565e-01 -3.369077e-01 6.499754e-01 -2.243860e-01 7.657179e-01 -> Transition dipole moment: 0 -> 20 -6.515542e-02 7.764113e-02 2.407461e-01 2.612126e-01 -1.656086e-01 1.973441e-01 6.119156e-01 6.639365e-01 -> Transition dipole moment: 0 -> 21 -3.323435e-02 4.851362e-02 1.374266e-01 1.494796e-01 -8.447330e-02 1.233094e-01 3.493035e-01 3.799393e-01 -> Transition dipole moment: 0 -> 22 4.312091e-01 -1.025747e-01 3.188385e-03 4.432528e-01 1.096025e+00 -2.607188e-01 8.104069e-03 1.126636e+00 -> Transition dipole moment: 0 -> 23 2.627455e-02 -4.728575e-03 1.015563e-01 1.050066e-01 6.678325e-02 -1.201884e-02 2.581304e-01 2.669003e-01 -> Transition dipole moment: 0 -> 24 9.660713e-04 -8.899188e-02 -2.546903e-03 8.903356e-02 2.455509e-03 -2.261948e-01 -6.473584e-03 2.263008e-01 -> Transition dipole moment: 0 -> 25 4.483485e-02 -1.623708e-02 2.796263e-02 5.527853e-02 1.139589e-01 -4.127056e-02 7.107394e-02 1.405040e-01 -> Transition dipole moment: 0 -> 26 2.942244e-01 -1.222162e-01 -9.745639e-03 3.187472e-01 7.478440e-01 -3.106426e-01 -2.477095e-02 8.101747e-01 -> Transition dipole moment: 0 -> 27 6.668282e-02 1.936598e-02 2.143137e-03 6.947109e-02 1.694908e-01 4.922343e-02 5.447313e-03 1.765779e-01 -> Transition dipole moment: 0 -> 28 -1.818468e-03 8.574880e-04 -7.279636e-02 7.282411e-02 -4.622086e-03 2.179518e-03 -1.850299e-01 1.851005e-01 -> Transition dipole moment: 0 -> 29 3.149865e-01 -1.262519e-02 4.376338e-03 3.152698e-01 8.006160e-01 -3.209004e-02 1.112354e-02 8.013361e-01 -> Transition dipole moment: 0 -> 30 3.537020e-02 -6.751282e-04 1.342944e-02 3.783988e-02 8.990211e-02 -1.716005e-03 3.413423e-02 9.617941e-02 -> Transition dipole moment: 0 -> 31 8.841056e-03 -1.195816e-02 4.959595e-02 5.177760e-02 2.247173e-02 -3.039461e-02 1.260604e-01 1.316056e-01 -> Transition dipole moment: 0 -> 32 1.908021e-02 1.751389e-02 7.519501e-02 7.953037e-02 4.849708e-02 4.451589e-02 1.911267e-01 2.021461e-01 -> Transition dipole moment: 0 -> 33 6.714419e-02 -6.983071e-02 -6.596306e-04 9.687676e-02 1.706636e-01 -1.774920e-01 -1.676614e-03 2.462362e-01 -> Transition dipole moment: 0 -> 34 -3.943601e-03 1.572419e-03 -1.314529e-01 1.315215e-01 -1.002364e-02 3.996691e-03 -3.341201e-01 3.342943e-01 -> Transition dipole moment: 0 -> 35 1.937257e-02 3.818830e-02 2.427193e-02 4.922164e-02 4.924016e-02 9.706500e-02 6.169312e-02 1.251090e-01 -> Transition dipole moment: 0 -> 36 -6.940206e-02 -2.863520e-02 4.755139e-03 7.522786e-02 -1.764025e-01 -7.278342e-02 1.208636e-02 1.912102e-01 -> Transition dipole moment: 0 -> 37 1.923309e-02 7.509926e-03 1.650104e-02 2.643095e-02 4.888564e-02 1.908833e-02 4.194146e-02 6.718078e-02 -> Transition dipole moment: 0 -> 38 -7.335452e-03 3.153978e-03 3.799947e-03 8.842852e-03 -1.864486e-02 8.016614e-03 9.658503e-03 2.247629e-02 -> Transition dipole moment: 0 -> 39 -3.147429e-02 1.850466e-02 -3.120864e-04 3.651234e-02 -7.999969e-02 4.703415e-02 -7.932447e-04 9.280513e-02 -> Transition dipole moment: 0 -> 40 -6.745118e-01 -5.100037e-02 7.224212e-03 6.764757e-01 -1.714438e+00 -1.296300e-01 1.836212e-02 1.719430e+00 -> Transition dipole moment: 0 -> 41 1.786444e-02 -1.301145e-03 -2.067930e-01 2.075673e-01 4.540688e-02 -3.307181e-03 -5.256156e-01 5.275836e-01 -> Transition dipole moment: 0 -> 42 -2.425457e-01 3.052591e-01 -6.638377e-04 3.898871e-01 -6.164899e-01 7.758914e-01 -1.687307e-03 9.909945e-01 -> Transition dipole moment: 0 -> 43 3.937767e-01 -1.842154e-02 -5.344227e-03 3.942436e-01 1.000881e+00 -4.682291e-02 -1.358367e-02 1.002067e+00 -> Transition dipole moment: 0 -> 44 -3.779926e-03 2.719672e-02 1.486911e-01 1.512051e-01 -9.607617e-03 6.912717e-02 3.779351e-01 3.843251e-01 -> Transition dipole moment: 0 -> 45 -9.289159e-03 1.482192e-01 -3.760703e-02 1.531976e-01 -2.361069e-02 3.767356e-01 -9.558756e-02 3.893895e-01 -> Transition dipole moment: 0 -> 46 1.391746e-02 1.520777e-02 5.044112e-01 5.048323e-01 3.537467e-02 3.865432e-02 1.282086e+00 1.283156e+00 -> Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875563e-02 2.823088e-03 4.315766e-01 -1.092503e+00 -9.850699e-02 7.175574e-03 1.096959e+00 -> Transition dipole moment: 0 -> 48 1.123416e-02 -7.810994e-04 -1.481722e-01 1.485995e-01 2.855439e-02 -1.985357e-03 -3.766162e-01 3.777023e-01 -> Transition dipole moment: 0 -> 49 -1.226798e-01 2.085502e-01 -2.348713e-03 2.419691e-01 -3.118209e-01 5.300819e-01 -5.969834e-03 6.150241e-01 +> Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 +> Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 +> Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 +> Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 +> Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 +> Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 +> Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 +> Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 +> Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 +> Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 +> Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 +> Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 +> Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 +> Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 +> Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 +> Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 +> Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 +> Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 +> Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 +> Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 +> Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 +> Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 +> Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 +> Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 +> Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 +> Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 +> Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 +> Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 +> Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 +> Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 +> Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 +> Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 +> Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 +> Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 +> Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 +> Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 +> Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 +> Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 +> Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 +> Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 +> Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 +> Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 +> Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 +> Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 +> Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 +> Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 +> Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 +> Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 +> Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 @@ -70242,26 +70309,26 @@ < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 -> Energy of MO: 0 occ -3.527103e+00 -9.597813e+01 -> Energy of MO: 1 occ -3.076154e+00 -8.370708e+01 -> Energy of MO: 2 occ -2.776409e+00 -7.555054e+01 -> Energy of MO: 3 occ -2.774546e+00 -7.549985e+01 +> Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 +> Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 +> Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 +> Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 -> Energy of MO: 5 occ -2.615095e+00 -7.116093e+01 -> Energy of MO: 6 occ -2.554425e+00 -6.950999e+01 -> Energy of MO: 7 unocc -2.491072e+00 -6.778607e+01 +> Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 +> Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 +> Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 -> Energy of MO: 9 unocc -2.455335e+00 -6.681360e+01 -> Energy of MO: 10 unocc -2.403986e+00 -6.541631e+01 -> Energy of MO: 11 unocc -2.054494e+00 -5.590607e+01 +> Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 +> Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 +> Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 -> Energy of MO: 13 unocc -1.966926e+00 -5.352320e+01 +> Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 -> Electronic energy(SCF): 3.868414e+00 1.052657e+02 +> Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 -> Total Dipole moment(SCF): 6.742153e+00 -1.677280e-01 -1.800521e-02 6.744263e+00 1.713685e+01 -4.263220e-01 -4.576468e-02 1.714221e+01 +> Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 -> Electronic Dipole moment(SCF): 6.769840e+00 -1.563924e-01 -3.860805e-03 6.771647e+00 1.720722e+01 -3.975098e-01 -9.813190e-03 1.721181e+01 +> Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 @@ -70270,7 +70337,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585803e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -70291,38 +70358,38 @@ < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) -> Excitation energies: 1 -5.249018e-02 -1.428342e+00 1.332488e-03 (6 -> 7) -> Excitation energies: 2 -3.473713e-02 -9.452529e-01 2.886803e-02 (6 -> 7) -> Excitation energies: 3 -1.892465e-02 -5.149700e-01 2.741379e-02 (6 -> 8) -> Excitation energies: 4 2.728473e-02 7.424612e-01 9.774366e-01 (6 -> 7) +> Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) +> Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) +> Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) +> Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 -> Total dipole moment: 0 6.742153e+00 -1.677280e-01 -1.800521e-02 6.744263e+00 1.713685e+01 -4.263220e-01 -4.576468e-02 1.714221e+01 -> Total dipole moment: 1 6.742155e+00 -1.677280e-01 -1.800520e-02 6.744265e+00 1.713685e+01 -4.263221e-01 -4.576466e-02 1.714222e+01 -> Total dipole moment: 2 6.743091e+00 -1.677393e-01 -1.800149e-02 6.745201e+00 1.713923e+01 -4.263508e-01 -4.575523e-02 1.714459e+01 -> Total dipole moment: 3 6.743121e+00 -1.677534e-01 -1.801041e-02 6.745232e+00 1.713931e+01 -4.263867e-01 -4.577790e-02 1.714467e+01 -> Total dipole moment: 4 7.813464e+00 -1.806455e-01 -1.372683e-02 7.815564e+00 1.985985e+01 -4.591551e-01 -3.489014e-02 1.986519e+01 +> Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 +> Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 +> Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 +> Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 +> Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 -> Electronic dipole moment: 0 6.769840e+00 -1.563924e-01 -3.860805e-03 6.771647e+00 1.720722e+01 -3.975098e-01 -9.813190e-03 1.721181e+01 -> Electronic dipole moment: 1 6.769842e+00 -1.563924e-01 -3.860797e-03 6.771649e+00 1.720723e+01 -3.975099e-01 -9.813170e-03 1.721182e+01 -> Electronic dipole moment: 2 6.770778e+00 -1.564037e-01 -3.857088e-03 6.772585e+00 1.720960e+01 -3.975386e-01 -9.803742e-03 1.721420e+01 -> Electronic dipole moment: 3 6.770808e+00 -1.564178e-01 -3.866005e-03 6.772616e+00 1.720968e+01 -3.975745e-01 -9.826408e-03 1.721428e+01 -> Electronic dipole moment: 4 7.841151e+00 -1.693099e-01 4.175665e-04 7.842979e+00 1.993022e+01 -4.303429e-01 1.061348e-03 1.993487e+01 +> Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 +> Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 +> Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 +> Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 +> Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 -> Transition dipole moment: 0 -> 1 -1.512277e-03 2.555339e-05 -1.546492e-06 1.512494e-03 -3.843826e-03 6.495025e-05 -3.930790e-06 3.844377e-03 -> Transition dipole moment: 0 -> 2 -3.272274e-02 5.082236e-04 -2.592115e-04 3.272772e-02 -8.317293e-02 1.291776e-03 -6.588500e-04 8.318557e-02 -> Transition dipole moment: 0 -> 3 -1.011425e-02 -8.822801e-05 -3.970182e-03 1.086592e-02 -2.570787e-02 -2.242533e-04 -1.009120e-02 2.761842e-02 -> Transition dipole moment: 0 -> 4 -1.109669e+00 1.935016e-02 -4.665435e-03 1.109847e+00 -2.820497e+00 4.918321e-02 -1.185835e-02 2.820951e+00 +> Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 +> Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 +> Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 +> Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 @@ -71462,18 +71529,18 @@ > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 -> Energy of MO: 10 unocc -2.392490e+00 -6.510347e+01 -> Energy of MO: 11 unocc -2.042223e+00 -5.557216e+01 -> Energy of MO: 12 unocc -1.973804e+00 -5.371036e+01 +> Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 +> Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 +> Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229910e+01 -3.346782e+02 -> Electronic energy(SCF): 3.774512e+00 1.027105e+02 +> Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185314e+01 5.946590e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01 -> Total Dipole moment(SCF): 6.797384e+00 -1.698557e-01 -1.813445e-02 6.799530e+00 1.727723e+01 -4.317302e-01 -4.609317e-02 1.728269e+01 +> Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609856e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02 -> Electronic Dipole moment(SCF): 6.829835e+00 -1.580987e-01 -4.020528e-03 6.831666e+00 1.735971e+01 -4.018469e-01 -1.021917e-02 1.736437e+01 +> Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022646e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022455e-02 1.736437e+01 < Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988333e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01 @@ -71484,8 +71551,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867623e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554952e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -71499,9 +71566,9 @@ < (inc. core rep.): -1.229910e+01 -3.346782e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 4.507811e-09 1.226648e-07 -> (inc. core rep.): 3.774512e+00 1.027105e+02 -> Total: 3.826289e+00 1.041195e+02 -> Error: 4.212676e-02 1.146337e+00 +> (inc. core rep.): 3.774511e+00 1.027105e+02 +> Total: 3.826289e+00 1.041194e+02 +> Error: 4.212714e-02 1.146347e+00 < Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06 < Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03 < Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04 @@ -71528,14 +71595,14 @@ < Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02 < Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02 < Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03 -> Atom momenta: 0 C -1.363182e-03 4.496612e-03 -1.609267e-04 -1.135853e-01 3.746743e-01 -1.340900e-02 -> Atom momenta: 1 C 3.199213e-02 -1.783579e-03 -3.040136e-05 2.665702e+00 -1.486144e-01 -2.533153e-03 -> Atom momenta: 2 H -3.706994e-02 4.515165e-02 -1.949458e-04 -3.088804e+00 3.762202e+00 -1.624361e-02 -> Atom momenta: 3 H -3.812304e-02 -2.392033e-02 -3.526600e-02 -3.176552e+00 -1.993130e+00 -2.938493e+00 -> Atom momenta: 4 H -3.877381e-02 -2.471604e-02 3.526748e-02 -3.230777e+00 -2.059432e+00 2.938616e+00 +> Atom momenta: 0 C -1.363181e-03 4.496616e-03 -1.609581e-04 -1.135853e-01 3.746746e-01 -1.341162e-02 +> Atom momenta: 1 C 3.199213e-02 -1.783581e-03 -3.040130e-05 2.665702e+00 -1.486146e-01 -2.533148e-03 +> Atom momenta: 2 H -3.706994e-02 4.515165e-02 -1.949251e-04 -3.088804e+00 3.762202e+00 -1.624188e-02 +> Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526600e-02 -3.176552e+00 -1.993130e+00 -2.938493e+00 +> Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526749e-02 -3.230778e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048209e-02 2.228255e+00 3.013057e+00 5.039591e+00 -> Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403646e-05 2.384889e+00 -5.941595e+00 -5.335754e-03 +> Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403885e-05 2.384889e+00 -5.941595e+00 -5.335953e-03 @@ -75985,28 +76052,28 @@ < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 -> Energy of MO: 0 occ -3.524628e+00 -9.591076e+01 +> Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 -> Energy of MO: 7 unocc -2.489542e+00 -6.774444e+01 +> Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 -> Energy of MO: 9 unocc -2.453642e+00 -6.676752e+01 +> Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 -> Energy of MO: 11 unocc -2.052532e+00 -5.585268e+01 +> Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 -> Electronic energy(SCF): 3.853392e+00 1.048570e+02 +> Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 -> Total Dipole moment(SCF): 6.750989e+00 -1.680670e-01 -1.802120e-02 6.753105e+00 1.715931e+01 -4.271839e-01 -4.580532e-02 1.716468e+01 +> Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 -> Electronic Dipole moment(SCF): 6.779437e+00 -1.566642e-01 -3.881764e-03 6.781248e+00 1.723161e+01 -3.982007e-01 -9.866461e-03 1.723622e+01 +> Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 @@ -76017,8 +76084,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630720e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547219e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -76074,54 +76141,54 @@ < Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11) < Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12) < Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13) -> Excitation energies: 1 -5.241512e-02 -1.426299e+00 1.330577e-03 (6 -> 7) -> Excitation energies: 2 -3.445761e-02 -9.376467e-01 2.916388e-02 (6 -> 7) -> Excitation energies: 3 -1.911226e-02 -5.200751e-01 2.835760e-02 (6 -> 8) -> Excitation energies: 4 2.713722e-02 7.384471e-01 9.775258e-01 (6 -> 7) -> Excitation energies: 5 5.893573e-02 1.603736e+00 9.286594e-01 (6 -> 8) -> Excitation energies: 6 6.004319e-02 1.633871e+00 9.289514e-01 (6 -> 9) -> Excitation energies: 7 9.505201e-02 2.586518e+00 1.982215e-02 (6 -> 7) -> Excitation energies: 8 9.776162e-02 2.660250e+00 7.628397e-02 (6 -> 7) -> Excitation energies: 9 1.590063e-01 4.326816e+00 8.517836e-02 (6 -> 11) -> Excitation energies: 10 2.087494e-01 5.680406e+00 4.689152e-02 (6 -> 8) -> Excitation energies: 11 2.102940e-01 5.722437e+00 4.871506e-02 (6 -> 9) -> Excitation energies: 12 2.126623e-01 5.786881e+00 1.807530e-01 (6 -> 10) -> Excitation energies: 13 2.672780e-01 7.273064e+00 9.296608e-01 (5 -> 11) -> Excitation energies: 14 2.802000e-01 7.624691e+00 7.883587e-02 (5 -> 11) -> Excitation energies: 15 2.832129e-01 7.706678e+00 1.606103e-01 (5 -> 11) -> Excitation energies: 16 3.159267e-01 8.596872e+00 7.119930e-02 (5 -> 12) -> Excitation energies: 17 3.178003e-01 8.647854e+00 9.259227e-02 (5 -> 12) -> Excitation energies: 18 3.178576e-01 8.649414e+00 2.952555e-02 (5 -> 12) -> Excitation energies: 19 3.197335e-01 8.700460e+00 1.017540e-01 (5 -> 12) -> Excitation energies: 20 3.218586e-01 8.758288e+00 6.437316e-01 (5 -> 13) -> Excitation energies: 21 3.225285e-01 8.776516e+00 8.748279e-01 (5 -> 12) -> Excitation energies: 22 3.481630e-01 9.474072e+00 4.837593e-01 (6 -> 11) -> Excitation energies: 23 3.686018e-01 1.003025e+01 8.651355e-01 (6 -> 12) -> Excitation energies: 24 3.693479e-01 1.005055e+01 3.114430e-01 (6 -> 12) -> Excitation energies: 25 3.869358e-01 1.052914e+01 8.888551e-01 (6 -> 13) -> Excitation energies: 26 4.212948e-01 1.146411e+01 6.020918e-01 (6 -> 11) -> Excitation energies: 27 5.119169e-01 1.393008e+01 2.762871e-01 (4 -> 11) -> Excitation energies: 28 5.552142e-01 1.510827e+01 1.436942e-01 (4 -> 10) -> Excitation energies: 29 5.780287e-01 1.572909e+01 9.248282e-01 (4 -> 11) -> Excitation energies: 30 5.855683e-01 1.593425e+01 8.950311e-02 (4 -> 11) -> Excitation energies: 31 5.864730e-01 1.595887e+01 8.496775e-02 (4 -> 11) -> Excitation energies: 32 6.191384e-01 1.684775e+01 9.264518e-01 (4 -> 12) -> Excitation energies: 33 6.359158e-01 1.730429e+01 9.293001e-01 (4 -> 13) -> Excitation energies: 34 7.136145e-01 1.941859e+01 7.516795e-01 (3 -> 11) -> Excitation energies: 35 7.189601e-01 1.956406e+01 7.505349e-01 (2 -> 11) -> Excitation energies: 36 7.838538e-01 2.132992e+01 8.048835e-01 (3 -> 12) -> Excitation energies: 37 7.874411e-01 2.142753e+01 8.038475e-01 (2 -> 12) -> Excitation energies: 38 8.009471e-01 2.179505e+01 7.454782e-01 (3 -> 13) -> Excitation energies: 39 8.065842e-01 2.194845e+01 7.441560e-01 (2 -> 13) +> Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) +> Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) +> Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) +> Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) +> Excitation energies: 5 5.893592e-02 1.603741e+00 9.286713e-01 (6 -> 8) +> Excitation energies: 6 6.004301e-02 1.633867e+00 9.289633e-01 (6 -> 9) +> Excitation energies: 7 9.505207e-02 2.586519e+00 1.981507e-02 (6 -> 7) +> Excitation energies: 8 9.776149e-02 2.660247e+00 7.628563e-02 (6 -> 7) +> Excitation energies: 9 1.590064e-01 4.326818e+00 8.517849e-02 (6 -> 11) +> Excitation energies: 10 2.087495e-01 5.680409e+00 4.689137e-02 (6 -> 8) +> Excitation energies: 11 2.102940e-01 5.722436e+00 4.871532e-02 (6 -> 9) +> Excitation energies: 12 2.126623e-01 5.786881e+00 1.807531e-01 (6 -> 10) +> Excitation energies: 13 2.672780e-01 7.273062e+00 9.296599e-01 (5 -> 11) +> Excitation energies: 14 2.802001e-01 7.624692e+00 7.885346e-02 (5 -> 11) +> Excitation energies: 15 2.832130e-01 7.706679e+00 1.606050e-01 (5 -> 11) +> Excitation energies: 16 3.159267e-01 8.596872e+00 7.119978e-02 (5 -> 12) +> Excitation energies: 17 3.178004e-01 8.647857e+00 9.256882e-02 (5 -> 12) +> Excitation energies: 18 3.178575e-01 8.649412e+00 2.960114e-02 (5 -> 12) +> Excitation energies: 19 3.197335e-01 8.700462e+00 1.017292e-01 (5 -> 12) +> Excitation energies: 20 3.218593e-01 8.758309e+00 6.440626e-01 (5 -> 13) +> Excitation energies: 21 3.225277e-01 8.776496e+00 8.752483e-01 (5 -> 12) +> Excitation energies: 22 3.481630e-01 9.474073e+00 4.837602e-01 (6 -> 11) +> Excitation energies: 23 3.686018e-01 1.003025e+01 8.651233e-01 (6 -> 12) +> Excitation energies: 24 3.693478e-01 1.005055e+01 3.114764e-01 (6 -> 12) +> Excitation energies: 25 3.869358e-01 1.052914e+01 8.888578e-01 (6 -> 13) +> Excitation energies: 26 4.212949e-01 1.146411e+01 6.020928e-01 (6 -> 11) +> Excitation energies: 27 5.119170e-01 1.393008e+01 2.762875e-01 (4 -> 11) +> Excitation energies: 28 5.552142e-01 1.510827e+01 1.436941e-01 (4 -> 10) +> Excitation energies: 29 5.780288e-01 1.572909e+01 9.248287e-01 (4 -> 11) +> Excitation energies: 30 5.855686e-01 1.593426e+01 8.951296e-02 (4 -> 11) +> Excitation energies: 31 5.864728e-01 1.595886e+01 8.495201e-02 (4 -> 11) +> Excitation energies: 32 6.191385e-01 1.684775e+01 9.264516e-01 (4 -> 12) +> Excitation energies: 33 6.359158e-01 1.730429e+01 9.292998e-01 (4 -> 13) +> Excitation energies: 34 7.136145e-01 1.941859e+01 7.516750e-01 (3 -> 11) +> Excitation energies: 35 7.189601e-01 1.956406e+01 7.505309e-01 (2 -> 11) +> Excitation energies: 36 7.838538e-01 2.132992e+01 8.048887e-01 (3 -> 12) +> Excitation energies: 37 7.874411e-01 2.142753e+01 8.038534e-01 (2 -> 12) +> Excitation energies: 38 8.009470e-01 2.179505e+01 7.454764e-01 (3 -> 13) +> Excitation energies: 39 8.065842e-01 2.194845e+01 7.441548e-01 (2 -> 13) > Excitation energies: 40 9.002849e-01 2.449819e+01 9.454574e-01 (1 -> 11) -> Excitation energies: 41 9.345460e-01 2.543049e+01 9.473970e-01 (1 -> 12) -> Excitation energies: 42 9.521788e-01 2.591031e+01 9.351088e-01 (1 -> 13) +> Excitation energies: 41 9.345460e-01 2.543049e+01 9.473968e-01 (1 -> 12) +> Excitation energies: 42 9.521788e-01 2.591031e+01 9.351087e-01 (1 -> 13) > Excitation energies: 43 1.008525e+00 2.744357e+01 9.742436e-01 (0 -> 7) -> Excitation energies: 44 1.052568e+00 2.864207e+01 9.927854e-01 (0 -> 8) -> Excitation energies: 45 1.054261e+00 2.868813e+01 9.950118e-01 (0 -> 9) +> Excitation energies: 44 1.052568e+00 2.864208e+01 9.927870e-01 (0 -> 8) +> Excitation energies: 45 1.054261e+00 2.868813e+01 9.950136e-01 (0 -> 9) > Excitation energies: 46 1.077941e+00 2.933251e+01 9.837507e-01 (0 -> 10) > Excitation energies: 47 1.425151e+00 3.878064e+01 9.858553e-01 (0 -> 11) -> Excitation energies: 48 1.482926e+00 4.035279e+01 9.791682e-01 (0 -> 12) +> Excitation energies: 48 1.482926e+00 4.035279e+01 9.791681e-01 (0 -> 12) > Excitation energies: 49 1.501137e+00 4.084834e+01 9.780557e-01 (0 -> 13) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02 @@ -76173,56 +76240,56 @@ < Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01 < Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01 < Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01 -> Total dipole moment: 0 6.750989e+00 -1.680670e-01 -1.802120e-02 6.753105e+00 1.715931e+01 -4.271839e-01 -4.580532e-02 1.716468e+01 -> Total dipole moment: 1 6.750991e+00 -1.680670e-01 -1.802119e-02 6.753107e+00 1.715931e+01 -4.271839e-01 -4.580530e-02 1.716469e+01 -> Total dipole moment: 2 6.751949e+00 -1.680788e-01 -1.801741e-02 6.754065e+00 1.716175e+01 -4.272137e-01 -4.579569e-02 1.716712e+01 -> Total dipole moment: 3 6.752019e+00 -1.680942e-01 -1.802680e-02 6.754135e+00 1.716192e+01 -4.272530e-01 -4.581956e-02 1.716730e+01 -> Total dipole moment: 4 7.826852e+00 -1.811658e-01 -1.374593e-02 7.828961e+00 1.989388e+01 -4.604776e-01 -3.493868e-02 1.989924e+01 -> Total dipole moment: 5 7.888133e+00 -2.001310e-01 -2.472971e-02 7.890710e+00 2.004964e+01 -5.086825e-01 -6.285667e-02 2.005619e+01 -> Total dipole moment: 6 7.882567e+00 -2.008526e-01 -2.077379e-02 7.885152e+00 2.003549e+01 -5.105164e-01 -5.280172e-02 2.004206e+01 -> Total dipole moment: 7 6.751460e+00 -1.680943e-01 -1.802157e-02 6.753576e+00 1.716050e+01 -4.272532e-01 -4.580627e-02 1.716588e+01 -> Total dipole moment: 8 6.757540e+00 -1.684732e-01 -1.801812e-02 6.759664e+00 1.717596e+01 -4.282163e-01 -4.579751e-02 1.718135e+01 -> Total dipole moment: 9 6.747174e+00 -1.709231e-01 -1.822642e-02 6.749363e+00 1.714961e+01 -4.344433e-01 -4.632695e-02 1.715517e+01 -> Total dipole moment: 10 6.753741e+00 -1.681588e-01 -1.804183e-02 6.755858e+00 1.716630e+01 -4.274171e-01 -4.585776e-02 1.717168e+01 -> Total dipole moment: 11 6.754054e+00 -1.681680e-01 -1.802672e-02 6.756172e+00 1.716710e+01 -4.274404e-01 -4.581936e-02 1.717248e+01 -> Total dipole moment: 12 6.717639e+00 -1.758616e-01 -1.957955e-02 6.719969e+00 1.707454e+01 -4.469957e-01 -4.976625e-02 1.708046e+01 -> Total dipole moment: 13 6.635361e+00 -5.291988e-01 -3.940257e-02 6.656547e+00 1.686541e+01 -1.345089e+00 -1.001514e-01 1.691926e+01 -> Total dipole moment: 14 6.750215e+00 -1.705007e-01 -1.817430e-02 6.752393e+00 1.715734e+01 -4.333697e-01 -4.619448e-02 1.716287e+01 -> Total dipole moment: 15 6.749272e+00 -1.765590e-01 -1.862816e-02 6.751606e+00 1.715494e+01 -4.487684e-01 -4.734807e-02 1.716088e+01 -> Total dipole moment: 16 6.753502e+00 -1.705653e-01 -1.800896e-02 6.755679e+00 1.716569e+01 -4.335340e-01 -4.577423e-02 1.717123e+01 -> Total dipole moment: 17 6.754143e+00 -1.720618e-01 -1.800194e-02 6.756359e+00 1.716732e+01 -4.373376e-01 -4.575638e-02 1.717295e+01 -> Total dipole moment: 18 6.752377e+00 -1.683160e-01 -1.802318e-02 6.754498e+00 1.716283e+01 -4.278167e-01 -4.581037e-02 1.716823e+01 -> Total dipole moment: 19 6.754503e+00 -1.734118e-01 -1.799246e-02 6.756753e+00 1.716824e+01 -4.407688e-01 -4.573227e-02 1.717396e+01 -> Total dipole moment: 20 6.579889e+00 6.996525e-02 -2.369938e-02 6.580303e+00 1.672441e+01 1.778340e-01 -6.023783e-02 1.672547e+01 -> Total dipole moment: 21 6.876641e+00 -5.667984e-01 -1.661036e-02 6.899980e+00 1.747868e+01 -1.440658e+00 -4.221933e-02 1.753800e+01 -> Total dipole moment: 22 6.611076e+00 -1.452527e-01 -2.379025e-02 6.612714e+00 1.680368e+01 -3.691956e-01 -6.046879e-02 1.680785e+01 -> Total dipole moment: 23 6.560971e+00 -6.339161e-01 -1.844244e-02 6.591550e+00 1.667633e+01 -1.611254e+00 -4.687601e-02 1.675405e+01 -> Total dipole moment: 24 6.721849e+00 -2.264732e-01 -1.837177e-02 6.725689e+00 1.708524e+01 -5.756377e-01 -4.669640e-02 1.709500e+01 -> Total dipole moment: 25 6.445554e+00 7.573047e-01 -1.178153e-02 6.489901e+00 1.638297e+01 1.924877e+00 -2.994566e-02 1.649569e+01 -> Total dipole moment: 26 6.317327e+00 -1.778988e-01 -3.305547e-02 6.319918e+00 1.605705e+01 -4.521737e-01 -8.401863e-02 1.606363e+01 -> Total dipole moment: 27 6.655811e+00 -2.033295e-01 -2.050389e-02 6.658948e+00 1.691739e+01 -5.168122e-01 -5.211569e-02 1.692536e+01 -> Total dipole moment: 28 6.698353e+00 -1.899652e-01 -1.901313e-02 6.701073e+00 1.702552e+01 -4.828436e-01 -4.832656e-02 1.703243e+01 -> Total dipole moment: 29 5.723016e+00 -5.266821e-01 -4.121537e-02 5.747348e+00 1.454646e+01 -1.338693e+00 -1.047590e-01 1.460830e+01 -> Total dipole moment: 30 6.741496e+00 -1.716151e-01 -1.825292e-02 6.743704e+00 1.713518e+01 -4.362023e-01 -4.639431e-02 1.714079e+01 -> Total dipole moment: 31 6.742616e+00 -1.711616e-01 -1.823021e-02 6.744813e+00 1.713802e+01 -4.350494e-01 -4.633657e-02 1.714361e+01 -> Total dipole moment: 32 6.055446e+00 -6.549933e-01 -1.675776e-02 6.090790e+00 1.539141e+01 -1.664827e+00 -4.259399e-02 1.548125e+01 -> Total dipole moment: 33 5.920995e+00 7.360399e-01 -1.055676e-02 5.966577e+00 1.504967e+01 1.870827e+00 -2.683261e-02 1.516553e+01 -> Total dipole moment: 34 5.370665e+00 -5.839691e-01 -4.329846e-02 5.402493e+00 1.365087e+01 -1.484302e+00 -1.100537e-01 1.373177e+01 -> Total dipole moment: 35 5.377777e+00 -5.841475e-01 -4.287363e-02 5.409580e+00 1.366895e+01 -1.484755e+00 -1.089739e-01 1.374978e+01 -> Total dipole moment: 36 5.774339e+00 -6.747061e-01 -1.520907e-02 5.813644e+00 1.467691e+01 -1.714932e+00 -3.865760e-02 1.477681e+01 -> Total dipole moment: 37 5.781521e+00 -6.767345e-01 -1.412981e-02 5.821010e+00 1.469516e+01 -1.720088e+00 -3.591439e-02 1.479553e+01 -> Total dipole moment: 38 5.642239e+00 8.109980e-01 -8.074180e-03 5.700232e+00 1.434114e+01 2.061352e+00 -2.052252e-02 1.448855e+01 -> Total dipole moment: 39 5.650683e+00 8.113360e-01 -7.673114e-03 5.708637e+00 1.436261e+01 2.062211e+00 -1.950311e-02 1.450991e+01 -> Total dipole moment: 40 6.088385e+00 -5.539665e-01 -4.108296e-02 6.113673e+00 1.547514e+01 -1.408043e+00 -1.044225e-01 1.553941e+01 -> Total dipole moment: 41 6.415945e+00 -6.682907e-01 -1.519023e-02 6.450674e+00 1.630771e+01 -1.698626e+00 -3.860972e-02 1.639598e+01 -> Total dipole moment: 42 6.295058e+00 7.309924e-01 -9.194402e-03 6.337365e+00 1.600045e+01 1.857998e+00 -2.336984e-02 1.610798e+01 -> Total dipole moment: 43 7.403763e+00 -1.742357e-01 -1.094248e-02 7.405821e+00 1.881849e+01 -4.428631e-01 -2.781302e-02 1.882372e+01 -> Total dipole moment: 44 7.468280e+00 -1.856465e-01 -2.168816e-02 7.470619e+00 1.898248e+01 -4.718663e-01 -5.512583e-02 1.898842e+01 -> Total dipole moment: 45 7.467921e+00 -1.866555e-01 -1.635720e-02 7.470271e+00 1.898157e+01 -4.744310e-01 -4.157587e-02 1.898754e+01 -> Total dipole moment: 46 5.354536e+00 -3.322243e-01 -6.135964e-02 5.365183e+00 1.360988e+01 -8.444300e-01 -1.559607e-01 1.363694e+01 -> Total dipole moment: 47 5.720555e+00 -5.924877e-01 -4.341986e-02 5.751320e+00 1.454020e+01 -1.505954e+00 -1.103623e-01 1.461840e+01 -> Total dipole moment: 48 6.124519e+00 -6.868703e-01 -1.503811e-02 6.162934e+00 1.556698e+01 -1.745850e+00 -3.822308e-02 1.566462e+01 -> Total dipole moment: 49 5.995199e+00 8.004135e-01 -8.286958e-03 6.048400e+00 1.523828e+01 2.034449e+00 -2.106335e-02 1.537350e+01 +> Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 +> Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 +> Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 +> Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 +> Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 +> Total dipole moment: 5 7.888133e+00 -2.001286e-01 -2.469194e-02 7.890710e+00 2.004964e+01 -5.086763e-01 -6.276067e-02 2.005619e+01 +> Total dipole moment: 6 7.882566e+00 -2.008516e-01 -2.073861e-02 7.885152e+00 2.003549e+01 -5.105140e-01 -5.271231e-02 2.004206e+01 +> Total dipole moment: 7 6.751459e+00 -1.680939e-01 -1.799777e-02 6.753576e+00 1.716050e+01 -4.272521e-01 -4.574577e-02 1.716588e+01 +> Total dipole moment: 8 6.757540e+00 -1.684728e-01 -1.799429e-02 6.759664e+00 1.717596e+01 -4.282153e-01 -4.573693e-02 1.718135e+01 +> Total dipole moment: 9 6.747174e+00 -1.709227e-01 -1.820262e-02 6.749363e+00 1.714961e+01 -4.344423e-01 -4.626646e-02 1.715517e+01 +> Total dipole moment: 10 6.753741e+00 -1.681584e-01 -1.801799e-02 6.755858e+00 1.716630e+01 -4.274161e-01 -4.579718e-02 1.717168e+01 +> Total dipole moment: 11 6.754054e+00 -1.681676e-01 -1.800290e-02 6.756171e+00 1.716710e+01 -4.274394e-01 -4.575881e-02 1.717248e+01 +> Total dipole moment: 12 6.717639e+00 -1.758612e-01 -1.955344e-02 6.719969e+00 1.707454e+01 -4.469946e-01 -4.969990e-02 1.708046e+01 +> Total dipole moment: 13 6.635360e+00 -5.291973e-01 -3.938793e-02 6.656546e+00 1.686541e+01 -1.345086e+00 -1.001142e-01 1.691926e+01 +> Total dipole moment: 14 6.750215e+00 -1.705012e-01 -1.815064e-02 6.752392e+00 1.715734e+01 -4.333708e-01 -4.613432e-02 1.716287e+01 +> Total dipole moment: 15 6.749272e+00 -1.765583e-01 -1.860467e-02 6.751606e+00 1.715494e+01 -4.487665e-01 -4.728836e-02 1.716087e+01 +> Total dipole moment: 16 6.753502e+00 -1.705654e-01 -1.798503e-02 6.755679e+00 1.716569e+01 -4.335340e-01 -4.571339e-02 1.717123e+01 +> Total dipole moment: 17 6.754142e+00 -1.720569e-01 -1.797789e-02 6.756357e+00 1.716732e+01 -4.373251e-01 -4.569526e-02 1.717295e+01 +> Total dipole moment: 18 6.752378e+00 -1.683194e-01 -1.799936e-02 6.754500e+00 1.716284e+01 -4.278254e-01 -4.574982e-02 1.716823e+01 +> Total dipole moment: 19 6.754501e+00 -1.734106e-01 -1.796840e-02 6.756751e+00 1.716823e+01 -4.407658e-01 -4.567113e-02 1.717395e+01 +> Total dipole moment: 20 6.579564e+00 7.069440e-02 -2.369299e-02 6.579986e+00 1.672359e+01 1.796873e-01 -6.022158e-02 1.672466e+01 +> Total dipole moment: 21 6.876978e+00 -5.675404e-01 -1.655606e-02 6.900377e+00 1.747954e+01 -1.442544e+00 -4.208132e-02 1.753901e+01 +> Total dipole moment: 22 6.611075e+00 -1.452519e-01 -2.377030e-02 6.612713e+00 1.680368e+01 -3.691937e-01 -6.041808e-02 1.680784e+01 +> Total dipole moment: 23 6.560977e+00 -6.339077e-01 -1.838452e-02 6.591555e+00 1.667634e+01 -1.611233e+00 -4.672879e-02 1.675407e+01 +> Total dipole moment: 24 6.721844e+00 -2.264857e-01 -1.834340e-02 6.725683e+00 1.708523e+01 -5.756694e-01 -4.662428e-02 1.709499e+01 +> Total dipole moment: 25 6.445553e+00 7.573106e-01 -1.177699e-02 6.489901e+00 1.638296e+01 1.924892e+00 -2.993413e-02 1.649569e+01 +> Total dipole moment: 26 6.317349e+00 -1.778951e-01 -3.302862e-02 6.319940e+00 1.605710e+01 -4.521644e-01 -8.395040e-02 1.606369e+01 +> Total dipole moment: 27 6.655811e+00 -2.033292e-01 -2.048092e-02 6.658947e+00 1.691739e+01 -5.168113e-01 -5.205733e-02 1.692536e+01 +> Total dipole moment: 28 6.698353e+00 -1.899648e-01 -1.898693e-02 6.701074e+00 1.702552e+01 -4.828423e-01 -4.825997e-02 1.703243e+01 +> Total dipole moment: 29 5.723016e+00 -5.266817e-01 -4.119909e-02 5.747347e+00 1.454646e+01 -1.338692e+00 -1.047177e-01 1.460830e+01 +> Total dipole moment: 30 6.741493e+00 -1.716155e-01 -1.822921e-02 6.743702e+00 1.713517e+01 -4.362032e-01 -4.633405e-02 1.714078e+01 +> Total dipole moment: 31 6.742619e+00 -1.711601e-01 -1.820638e-02 6.744816e+00 1.713803e+01 -4.350456e-01 -4.627602e-02 1.714362e+01 +> Total dipole moment: 32 6.055446e+00 -6.549959e-01 -1.670526e-02 6.090790e+00 1.539141e+01 -1.664834e+00 -4.246053e-02 1.548125e+01 +> Total dipole moment: 33 5.920995e+00 7.360408e-01 -1.055857e-02 5.966578e+00 1.504967e+01 1.870830e+00 -2.683722e-02 1.516553e+01 +> Total dipole moment: 34 5.370665e+00 -5.839674e-01 -4.328471e-02 5.402493e+00 1.365087e+01 -1.484297e+00 -1.100188e-01 1.373177e+01 +> Total dipole moment: 35 5.377776e+00 -5.841459e-01 -4.285998e-02 5.409579e+00 1.366895e+01 -1.484751e+00 -1.089392e-01 1.374978e+01 +> Total dipole moment: 36 5.774340e+00 -6.747090e-01 -1.515650e-02 5.813645e+00 1.467691e+01 -1.714939e+00 -3.852399e-02 1.477681e+01 +> Total dipole moment: 37 5.781521e+00 -6.767374e-01 -1.407709e-02 5.821010e+00 1.469516e+01 -1.720095e+00 -3.578040e-02 1.479553e+01 +> Total dipole moment: 38 5.642239e+00 8.110005e-01 -8.079598e-03 5.700233e+00 1.434115e+01 2.061358e+00 -2.053629e-02 1.448855e+01 +> Total dipole moment: 39 5.650682e+00 8.113381e-01 -7.678570e-03 5.708637e+00 1.436260e+01 2.062216e+00 -1.951698e-02 1.450991e+01 +> Total dipole moment: 40 6.088385e+00 -5.539650e-01 -4.106823e-02 6.113673e+00 1.547513e+01 -1.408039e+00 -1.043851e-01 1.553941e+01 +> Total dipole moment: 41 6.415945e+00 -6.682932e-01 -1.513822e-02 6.450674e+00 1.630771e+01 -1.698632e+00 -3.847753e-02 1.639598e+01 +> Total dipole moment: 42 6.295058e+00 7.309939e-01 -9.197874e-03 6.337365e+00 1.600044e+01 1.858002e+00 -2.337867e-02 1.610798e+01 +> Total dipole moment: 43 7.403763e+00 -1.742354e-01 -1.092370e-02 7.405821e+00 1.881849e+01 -4.428623e-01 -2.776527e-02 1.882372e+01 +> Total dipole moment: 44 7.468282e+00 -1.856453e-01 -2.166098e-02 7.470621e+00 1.898248e+01 -4.718634e-01 -5.505673e-02 1.898843e+01 +> Total dipole moment: 45 7.467921e+00 -1.866562e-01 -1.633380e-02 7.470271e+00 1.898157e+01 -4.744329e-01 -4.151639e-02 1.898754e+01 +> Total dipole moment: 46 5.354537e+00 -3.322223e-01 -6.128147e-02 5.365183e+00 1.360988e+01 -8.444251e-01 -1.557620e-01 1.363694e+01 +> Total dipole moment: 47 5.720555e+00 -5.924861e-01 -4.340599e-02 5.751319e+00 1.454020e+01 -1.505950e+00 -1.103271e-01 1.461840e+01 +> Total dipole moment: 48 6.124520e+00 -6.868730e-01 -1.498521e-02 6.162934e+00 1.556698e+01 -1.745857e+00 -3.808862e-02 1.566462e+01 +> Total dipole moment: 49 5.995199e+00 8.004157e-01 -8.292221e-03 6.048400e+00 1.523828e+01 2.034454e+00 -2.107673e-02 1.537350e+01 < Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02 @@ -76273,56 +76340,56 @@ < Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01 < Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01 < Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01 -> Electronic dipole moment: 0 6.779437e+00 -1.566642e-01 -3.881764e-03 6.781248e+00 1.723161e+01 -3.982007e-01 -9.866461e-03 1.723622e+01 -> Electronic dipole moment: 1 6.779439e+00 -1.566642e-01 -3.881756e-03 6.781250e+00 1.723162e+01 -3.982008e-01 -9.866441e-03 1.723622e+01 -> Electronic dipole moment: 2 6.780397e+00 -1.566759e-01 -3.877973e-03 6.782209e+00 1.723405e+01 -3.982305e-01 -9.856827e-03 1.723866e+01 -> Electronic dipole moment: 3 6.780467e+00 -1.566914e-01 -3.887365e-03 6.782278e+00 1.723423e+01 -3.982698e-01 -9.880699e-03 1.723884e+01 -> Electronic dipole moment: 4 7.855300e+00 -1.697629e-01 3.935041e-04 7.857135e+00 1.996619e+01 -4.314944e-01 1.000188e-03 1.997085e+01 -> Electronic dipole moment: 5 7.916581e+00 -1.887282e-01 -1.059028e-02 7.918837e+00 2.012195e+01 -4.796993e-01 -2.691780e-02 2.012768e+01 -> Electronic dipole moment: 6 7.911015e+00 -1.894497e-01 -6.634357e-03 7.913285e+00 2.010780e+01 -4.815332e-01 -1.686286e-02 2.011357e+01 -> Electronic dipole moment: 7 6.779908e+00 -1.566914e-01 -3.882134e-03 6.781719e+00 1.723281e+01 -3.982700e-01 -9.867402e-03 1.723741e+01 -> Electronic dipole moment: 8 6.785988e+00 -1.570704e-01 -3.878691e-03 6.787807e+00 1.724826e+01 -3.992331e-01 -9.858650e-03 1.725289e+01 -> Electronic dipole moment: 9 6.775622e+00 -1.595202e-01 -4.086986e-03 6.777501e+00 1.722192e+01 -4.054601e-01 -1.038808e-02 1.722669e+01 -> Electronic dipole moment: 10 6.782189e+00 -1.567559e-01 -3.902393e-03 6.784001e+00 1.723861e+01 -3.984339e-01 -9.918895e-03 1.724322e+01 -> Electronic dipole moment: 11 6.782502e+00 -1.567651e-01 -3.887286e-03 6.784315e+00 1.723940e+01 -3.984573e-01 -9.880496e-03 1.724401e+01 -> Electronic dipole moment: 12 6.746087e+00 -1.644587e-01 -5.440113e-03 6.748094e+00 1.714685e+01 -4.180125e-01 -1.382739e-02 1.715195e+01 -> Electronic dipole moment: 13 6.663809e+00 -5.177959e-01 -2.526313e-02 6.683943e+00 1.693772e+01 -1.316106e+00 -6.421249e-02 1.698889e+01 -> Electronic dipole moment: 14 6.778663e+00 -1.590979e-01 -4.034867e-03 6.780531e+00 1.722965e+01 -4.043865e-01 -1.025561e-02 1.723440e+01 -> Electronic dipole moment: 15 6.777720e+00 -1.651562e-01 -4.488725e-03 6.779733e+00 1.722725e+01 -4.197852e-01 -1.140920e-02 1.723237e+01 -> Electronic dipole moment: 16 6.781950e+00 -1.591625e-01 -3.869529e-03 6.783818e+00 1.723800e+01 -4.045508e-01 -9.835364e-03 1.724275e+01 -> Electronic dipole moment: 17 6.782591e+00 -1.606590e-01 -3.862508e-03 6.784495e+00 1.723963e+01 -4.083544e-01 -9.817517e-03 1.724447e+01 -> Electronic dipole moment: 18 6.780825e+00 -1.569131e-01 -3.883748e-03 6.782641e+00 1.723514e+01 -3.988335e-01 -9.871506e-03 1.723976e+01 -> Electronic dipole moment: 19 6.782951e+00 -1.620089e-01 -3.853023e-03 6.784887e+00 1.724055e+01 -4.117857e-01 -9.793409e-03 1.724547e+01 -> Electronic dipole moment: 20 6.608337e+00 8.136811e-02 -9.559947e-03 6.608845e+00 1.679672e+01 2.068171e-01 -2.429897e-02 1.679801e+01 -> Electronic dipole moment: 21 6.905089e+00 -5.553955e-01 -2.470925e-03 6.927389e+00 1.755099e+01 -1.411675e+00 -6.280466e-03 1.760767e+01 -> Electronic dipole moment: 22 6.639524e+00 -1.338499e-01 -9.650815e-03 6.640880e+00 1.687599e+01 -3.402125e-01 -2.452993e-02 1.687944e+01 -> Electronic dipole moment: 23 6.589419e+00 -6.225132e-01 -4.303002e-03 6.618760e+00 1.674864e+01 -1.582271e+00 -1.093714e-02 1.682321e+01 -> Electronic dipole moment: 24 6.750298e+00 -2.150704e-01 -4.232338e-03 6.753724e+00 1.715755e+01 -5.466545e-01 -1.075753e-02 1.716626e+01 -> Electronic dipole moment: 25 6.474002e+00 7.687076e-01 2.357906e-03 6.519480e+00 1.645528e+01 1.953860e+00 5.993200e-03 1.657087e+01 -> Electronic dipole moment: 26 6.345775e+00 -1.664959e-01 -1.891603e-02 6.347987e+00 1.612935e+01 -4.231905e-01 -4.807977e-02 1.613498e+01 -> Electronic dipole moment: 27 6.684259e+00 -1.919267e-01 -6.364453e-03 6.687017e+00 1.698970e+01 -4.878291e-01 -1.617683e-02 1.699671e+01 -> Electronic dipole moment: 28 6.726801e+00 -1.785624e-01 -4.873695e-03 6.729173e+00 1.709783e+01 -4.538604e-01 -1.238770e-02 1.710385e+01 -> Electronic dipole moment: 29 5.751464e+00 -5.152793e-01 -2.707594e-02 5.774564e+00 1.461877e+01 -1.309710e+00 -6.882018e-02 1.467748e+01 -> Electronic dipole moment: 30 6.769944e+00 -1.602123e-01 -4.113486e-03 6.771840e+00 1.720748e+01 -4.072191e-01 -1.045544e-02 1.721230e+01 -> Electronic dipole moment: 31 6.771064e+00 -1.597587e-01 -4.090772e-03 6.772950e+00 1.721033e+01 -4.060663e-01 -1.039771e-02 1.721513e+01 -> Electronic dipole moment: 32 6.083894e+00 -6.435905e-01 -2.618327e-03 6.117841e+00 1.546372e+01 -1.635844e+00 -6.655125e-03 1.555000e+01 -> Electronic dipole moment: 33 5.949443e+00 7.474427e-01 3.582676e-03 5.996211e+00 1.512198e+01 1.899810e+00 9.106255e-03 1.524085e+01 -> Electronic dipole moment: 34 5.399113e+00 -5.725662e-01 -2.915903e-02 5.429466e+00 1.372318e+01 -1.455318e+00 -7.411487e-02 1.380033e+01 -> Electronic dipole moment: 35 5.406225e+00 -5.727447e-01 -2.873420e-02 5.436555e+00 1.374126e+01 -1.455772e+00 -7.303507e-02 1.381835e+01 -> Electronic dipole moment: 36 5.802787e+00 -6.633032e-01 -1.069633e-03 5.840575e+00 1.474922e+01 -1.685949e+00 -2.718736e-03 1.484526e+01 -> Electronic dipole moment: 37 5.809969e+00 -6.653316e-01 9.627661e-06 5.847940e+00 1.476747e+01 -1.691105e+00 2.447108e-05 1.486399e+01 -> Electronic dipole moment: 38 5.670687e+00 8.224009e-01 6.065254e-03 5.730015e+00 1.441345e+01 2.090335e+00 1.541634e-02 1.456425e+01 -> Electronic dipole moment: 39 5.679131e+00 8.227389e-01 6.466320e-03 5.738420e+00 1.443491e+01 2.091194e+00 1.643575e-02 1.458561e+01 -> Electronic dipole moment: 40 6.116833e+00 -5.425636e-01 -2.694352e-02 6.140908e+00 1.554744e+01 -1.379059e+00 -6.848362e-02 1.560863e+01 -> Electronic dipole moment: 41 6.444393e+00 -6.568878e-01 -1.050795e-03 6.477786e+00 1.638002e+01 -1.669643e+00 -2.670856e-03 1.646489e+01 -> Electronic dipole moment: 42 6.323506e+00 7.423952e-01 4.945033e-03 6.366939e+00 1.607275e+01 1.886981e+00 1.256902e-02 1.618315e+01 -> Electronic dipole moment: 43 7.432211e+00 -1.628328e-01 3.196952e-03 7.433995e+00 1.889080e+01 -4.138799e-01 8.125843e-03 1.889534e+01 -> Electronic dipole moment: 44 7.496728e+00 -1.742436e-01 -7.548730e-03 7.498757e+00 1.905479e+01 -4.428832e-01 -1.918696e-02 1.905994e+01 -> Electronic dipole moment: 45 7.496369e+00 -1.752526e-01 -2.217768e-03 7.498417e+00 1.905387e+01 -4.454478e-01 -5.637006e-03 1.905908e+01 -> Electronic dipole moment: 46 5.382984e+00 -3.208214e-01 -4.722021e-02 5.392742e+00 1.368218e+01 -8.154468e-01 -1.200218e-01 1.370699e+01 -> Electronic dipole moment: 47 5.749004e+00 -5.810849e-01 -2.928043e-02 5.778370e+00 1.461251e+01 -1.476971e+00 -7.442343e-02 1.468715e+01 -> Electronic dipole moment: 48 6.152968e+00 -6.754674e-01 -8.986795e-04 6.189933e+00 1.563929e+01 -1.716867e+00 -2.284216e-03 1.573324e+01 -> Electronic dipole moment: 49 6.023648e+00 8.118164e-01 5.852476e-03 6.078109e+00 1.531059e+01 2.063432e+00 1.487551e-02 1.544902e+01 +> Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 +> Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 +> Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 +> Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 +> Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 +> Electronic dipole moment: 5 7.916581e+00 -1.887258e-01 -1.055251e-02 7.918837e+00 2.012195e+01 -4.796931e-01 -2.682181e-02 2.012768e+01 +> Electronic dipole moment: 6 7.911015e+00 -1.894488e-01 -6.599178e-03 7.913285e+00 2.010780e+01 -4.815309e-01 -1.677344e-02 2.011357e+01 +> Electronic dipole moment: 7 6.779907e+00 -1.566910e-01 -3.858333e-03 6.781719e+00 1.723281e+01 -3.982690e-01 -9.806906e-03 1.723741e+01 +> Electronic dipole moment: 8 6.785988e+00 -1.570700e-01 -3.854856e-03 6.787807e+00 1.724826e+01 -3.992321e-01 -9.798069e-03 1.725289e+01 +> Electronic dipole moment: 9 6.775622e+00 -1.595199e-01 -4.063188e-03 6.777501e+00 1.722192e+01 -4.054591e-01 -1.032760e-02 1.722669e+01 +> Electronic dipole moment: 10 6.782189e+00 -1.567555e-01 -3.878558e-03 6.784001e+00 1.723861e+01 -3.984329e-01 -9.858313e-03 1.724321e+01 +> Electronic dipole moment: 11 6.782502e+00 -1.567647e-01 -3.863461e-03 6.784315e+00 1.723940e+01 -3.984563e-01 -9.819941e-03 1.724401e+01 +> Electronic dipole moment: 12 6.746087e+00 -1.644583e-01 -5.414007e-03 6.748093e+00 1.714685e+01 -4.180114e-01 -1.376104e-02 1.715195e+01 +> Electronic dipole moment: 13 6.663808e+00 -5.177945e-01 -2.524850e-02 6.683943e+00 1.693771e+01 -1.316103e+00 -6.417530e-02 1.698889e+01 +> Electronic dipole moment: 14 6.778663e+00 -1.590983e-01 -4.011202e-03 6.780531e+00 1.722965e+01 -4.043877e-01 -1.019546e-02 1.723439e+01 +> Electronic dipole moment: 15 6.777720e+00 -1.651554e-01 -4.465235e-03 6.779733e+00 1.722725e+01 -4.197833e-01 -1.134950e-02 1.723237e+01 +> Electronic dipole moment: 16 6.781950e+00 -1.591625e-01 -3.845593e-03 6.783818e+00 1.723800e+01 -4.045508e-01 -9.774523e-03 1.724275e+01 +> Electronic dipole moment: 17 6.782590e+00 -1.606540e-01 -3.838460e-03 6.784493e+00 1.723963e+01 -4.083419e-01 -9.756393e-03 1.724447e+01 +> Electronic dipole moment: 18 6.780826e+00 -1.569166e-01 -3.859925e-03 6.782643e+00 1.723514e+01 -3.988422e-01 -9.810952e-03 1.723976e+01 +> Electronic dipole moment: 19 6.782949e+00 -1.620077e-01 -3.828968e-03 6.784885e+00 1.724054e+01 -4.117826e-01 -9.732268e-03 1.724546e+01 +> Electronic dipole moment: 20 6.608012e+00 8.209725e-02 -9.553552e-03 6.608529e+00 1.679589e+01 2.086704e-01 -2.428271e-02 1.679721e+01 +> Electronic dipole moment: 21 6.905426e+00 -5.561375e-01 -2.416626e-03 6.927785e+00 1.755185e+01 -1.413561e+00 -6.142452e-03 1.760868e+01 +> Electronic dipole moment: 22 6.639523e+00 -1.338491e-01 -9.630863e-03 6.640879e+00 1.687599e+01 -3.402105e-01 -2.447922e-02 1.687943e+01 +> Electronic dipole moment: 23 6.589425e+00 -6.225049e-01 -4.245081e-03 6.618765e+00 1.674865e+01 -1.582250e+00 -1.078992e-02 1.682323e+01 +> Electronic dipole moment: 24 6.750292e+00 -2.150829e-01 -4.203964e-03 6.753719e+00 1.715753e+01 -5.466862e-01 -1.068541e-02 1.716624e+01 +> Electronic dipole moment: 25 6.474001e+00 7.687135e-01 2.362445e-03 6.519480e+00 1.645527e+01 1.953875e+00 6.004738e-03 1.657087e+01 +> Electronic dipole moment: 26 6.345797e+00 -1.664923e-01 -1.888919e-02 6.348009e+00 1.612941e+01 -4.231812e-01 -4.801153e-02 1.613503e+01 +> Electronic dipole moment: 27 6.684259e+00 -1.919263e-01 -6.341490e-03 6.687017e+00 1.698970e+01 -4.878281e-01 -1.611846e-02 1.699670e+01 +> Electronic dipole moment: 28 6.726801e+00 -1.785619e-01 -4.847494e-03 6.729173e+00 1.709783e+01 -4.538592e-01 -1.232110e-02 1.710385e+01 +> Electronic dipole moment: 29 5.751464e+00 -5.152788e-01 -2.705966e-02 5.774563e+00 1.461877e+01 -1.309708e+00 -6.877881e-02 1.467748e+01 +> Electronic dipole moment: 30 6.769941e+00 -1.602127e-01 -4.089778e-03 6.771838e+00 1.720748e+01 -4.072201e-01 -1.039518e-02 1.721230e+01 +> Electronic dipole moment: 31 6.771067e+00 -1.597572e-01 -4.066947e-03 6.772953e+00 1.721034e+01 -4.060625e-01 -1.033715e-02 1.721513e+01 +> Electronic dipole moment: 32 6.083894e+00 -6.435930e-01 -2.565821e-03 6.117842e+00 1.546372e+01 -1.635851e+00 -6.521668e-03 1.555001e+01 +> Electronic dipole moment: 33 5.949443e+00 7.474437e-01 3.580863e-03 5.996212e+00 1.512198e+01 1.899813e+00 9.101648e-03 1.524085e+01 +> Electronic dipole moment: 34 5.399113e+00 -5.725645e-01 -2.914528e-02 5.429466e+00 1.372318e+01 -1.455314e+00 -7.407992e-02 1.380033e+01 +> Electronic dipole moment: 35 5.406224e+00 -5.727430e-01 -2.872055e-02 5.436554e+00 1.374125e+01 -1.455768e+00 -7.300037e-02 1.381834e+01 +> Electronic dipole moment: 36 5.802788e+00 -6.633061e-01 -1.017067e-03 5.840576e+00 1.474922e+01 -1.685956e+00 -2.585126e-03 1.484527e+01 +> Electronic dipole moment: 37 5.809969e+00 -6.653345e-01 6.234390e-05 5.847940e+00 1.476747e+01 -1.691112e+00 1.584624e-04 1.486398e+01 +> Electronic dipole moment: 38 5.670687e+00 8.224033e-01 6.059836e-03 5.730016e+00 1.441345e+01 2.090341e+00 1.540257e-02 1.456425e+01 +> Electronic dipole moment: 39 5.679130e+00 8.227410e-01 6.460864e-03 5.738420e+00 1.443491e+01 2.091199e+00 1.642188e-02 1.458561e+01 +> Electronic dipole moment: 40 6.116833e+00 -5.425621e-01 -2.692880e-02 6.140907e+00 1.554744e+01 -1.379056e+00 -6.844619e-02 1.560863e+01 +> Electronic dipole moment: 41 6.444393e+00 -6.568903e-01 -9.987871e-04 6.477786e+00 1.638002e+01 -1.669649e+00 -2.538664e-03 1.646489e+01 +> Electronic dipole moment: 42 6.323506e+00 7.423968e-01 4.941560e-03 6.366938e+00 1.607275e+01 1.886985e+00 1.256020e-02 1.618315e+01 +> Electronic dipole moment: 43 7.432211e+00 -1.628326e-01 3.215739e-03 7.433995e+00 1.889080e+01 -4.138791e-01 8.173594e-03 1.889533e+01 +> Electronic dipole moment: 44 7.496730e+00 -1.742424e-01 -7.521547e-03 7.498759e+00 1.905479e+01 -4.428802e-01 -1.911787e-02 1.905995e+01 +> Electronic dipole moment: 45 7.496369e+00 -1.752534e-01 -2.194368e-03 7.498418e+00 1.905387e+01 -4.454497e-01 -5.577529e-03 1.905908e+01 +> Electronic dipole moment: 46 5.382985e+00 -3.208195e-01 -4.714203e-02 5.392742e+00 1.368219e+01 -8.154419e-01 -1.198231e-01 1.370699e+01 +> Electronic dipole moment: 47 5.749003e+00 -5.810832e-01 -2.926656e-02 5.778369e+00 1.461251e+01 -1.476967e+00 -7.438819e-02 1.468715e+01 +> Electronic dipole moment: 48 6.152968e+00 -6.754702e-01 -8.457784e-04 6.189933e+00 1.563929e+01 -1.716874e+00 -2.149755e-03 1.573324e+01 +> Electronic dipole moment: 49 6.023647e+00 8.118185e-01 5.847213e-03 6.078109e+00 1.531059e+01 2.063437e+00 1.486214e-02 1.544902e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00 @@ -76372,55 +76439,55 @@ < Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00 < Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02 < Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 -> Transition dipole moment: 0 -> 1 -1.507183e-03 2.552471e-05 -1.509455e-06 1.507400e-03 -3.830879e-03 6.487736e-05 -3.836654e-06 3.831430e-03 -> Transition dipole moment: 0 -> 2 -3.299389e-02 5.137003e-04 -2.592052e-04 3.299891e-02 -8.386213e-02 1.305696e-03 -6.588339e-04 8.387488e-02 -> Transition dipole moment: 0 -> 3 -1.003640e-02 -9.065852e-05 -4.081363e-03 1.083490e-02 -2.550998e-02 -2.304310e-04 -1.037379e-02 2.753956e-02 -> Transition dipole moment: 0 -> 4 -1.107619e+00 1.935365e-02 -4.617547e-03 1.107798e+00 -2.815288e+00 4.919207e-02 -1.173664e-02 2.815742e+00 -> Transition dipole moment: 0 -> 5 4.476097e-02 -8.443968e-02 -1.318061e-01 1.628080e-01 1.137711e-01 -2.146243e-01 -3.350178e-01 4.138169e-01 -> Transition dipole moment: 0 -> 6 3.956716e-02 -1.363156e-01 7.502217e-02 1.605485e-01 1.005697e-01 -3.464798e-01 1.906874e-01 4.080738e-01 -> Transition dipole moment: 0 -> 7 -2.608840e-02 5.531590e-04 -1.310089e-03 2.612713e-02 -6.631010e-02 1.405990e-03 -3.329916e-03 6.640855e-02 -> Transition dipole moment: 0 -> 8 -1.015298e-01 9.486417e-04 8.256196e-04 1.015376e-01 -2.580631e-01 2.411207e-03 2.098516e-03 2.580829e-01 -> Transition dipole moment: 0 -> 9 3.669423e-02 1.216108e-04 -9.711826e-04 3.670728e-02 9.326745e-02 3.091038e-04 -2.468500e-03 9.330062e-02 -> Transition dipole moment: 0 -> 10 1.164946e-03 -2.075888e-03 -9.632290e-03 9.922067e-03 2.960999e-03 -5.276383e-03 -2.448284e-02 2.521938e-02 -> Transition dipole moment: 0 -> 11 4.668113e-03 -7.270301e-03 2.863713e-03 9.102165e-03 1.186516e-02 -1.847927e-02 7.278834e-03 2.313540e-02 -> Transition dipole moment: 0 -> 12 -1.888619e-03 -2.437109e-03 -4.478476e-02 4.489077e-02 -4.800392e-03 -6.194514e-03 -1.138315e-01 1.141010e-01 -> Transition dipole moment: 0 -> 13 1.312689e-01 6.617901e-01 -2.681146e-02 6.752159e-01 3.336523e-01 1.682103e+00 -6.814794e-02 1.716228e+00 -> Transition dipole moment: 0 -> 14 3.264806e-03 6.160370e-02 -6.390517e-03 6.202026e-02 8.298311e-03 1.565810e-01 -1.624308e-02 1.576398e-01 -> Transition dipole moment: 0 -> 15 -5.673911e-03 1.329403e-01 -2.848633e-03 1.330918e-01 -1.442165e-02 3.379005e-01 -7.240505e-03 3.382857e-01 -> Transition dipole moment: 0 -> 16 2.017788e-02 -8.628934e-03 2.099184e-02 3.036878e-02 5.128707e-02 -2.193257e-02 5.335594e-02 7.718975e-02 -> Transition dipole moment: 0 -> 17 -2.903007e-02 8.449629e-03 2.870526e-02 4.169093e-02 -7.378710e-02 2.147682e-02 7.296151e-02 1.059678e-01 -> Transition dipole moment: 0 -> 18 1.038182e-02 -3.828009e-03 7.258288e-03 1.323324e-02 2.638796e-02 -9.729830e-03 1.844873e-02 3.363554e-02 -> Transition dipole moment: 0 -> 19 1.225505e-02 -6.675933e-03 2.702960e-02 3.041963e-02 3.114923e-02 -1.696853e-02 6.870242e-02 7.731900e-02 -> Transition dipole moment: 0 -> 20 -1.284135e-01 2.546445e-01 -9.328097e-02 3.000586e-01 -3.263947e-01 6.472418e-01 -2.370966e-01 7.626731e-01 -> Transition dipole moment: 0 -> 21 -7.007583e-02 9.321508e-02 2.550063e-01 2.804066e-01 -1.781150e-01 2.369291e-01 6.481615e-01 7.127227e-01 -> Transition dipole moment: 0 -> 22 4.380375e-01 -1.072470e-01 -8.427462e-03 4.510540e-01 1.113380e+00 -2.725947e-01 -2.142048e-02 1.146465e+00 -> Transition dipole moment: 0 -> 23 -5.906868e-04 -2.515006e-03 1.333072e-01 1.333322e-01 -1.501376e-03 -6.392508e-03 3.388332e-01 3.388968e-01 -> Transition dipole moment: 0 -> 24 -2.156335e-02 4.341716e-03 6.719103e-02 7.069981e-02 -5.480859e-02 1.103554e-02 1.707826e-01 1.797010e-01 -> Transition dipole moment: 0 -> 25 1.277810e-02 -8.816234e-02 -4.851462e-03 8.921555e-02 3.247871e-02 -2.240864e-01 -1.233119e-02 2.267634e-01 -> Transition dipole moment: 0 -> 26 2.949493e-01 -1.220991e-01 -9.785141e-03 3.193729e-01 7.496866e-01 -3.103450e-01 -2.487135e-02 8.117651e-01 -> Transition dipole moment: 0 -> 27 6.617062e-02 1.938483e-02 1.928759e-03 6.897857e-02 1.681890e-01 4.927133e-02 4.902418e-03 1.753261e-01 -> Transition dipole moment: 0 -> 28 4.173409e-03 -3.208834e-03 -8.180161e-02 8.197084e-02 1.060775e-02 -8.156045e-03 -2.079190e-01 2.083491e-01 -> Transition dipole moment: 0 -> 29 3.153606e-01 -1.217526e-02 4.807866e-03 3.156321e-01 8.015667e-01 -3.094644e-02 1.222038e-02 8.022570e-01 -> Transition dipole moment: 0 -> 30 3.438851e-02 -3.981912e-03 -5.070653e-03 3.498767e-02 8.740690e-02 -1.012101e-02 -1.288832e-02 8.892980e-02 -> Transition dipole moment: 0 -> 31 3.219874e-02 -2.588509e-03 6.341510e-03 3.291921e-02 8.184105e-02 -6.579335e-03 1.611851e-02 8.367229e-02 -> Transition dipole moment: 0 -> 32 -6.132753e-03 1.303372e-04 8.140013e-02 8.163093e-02 -1.558791e-02 3.312841e-04 2.068985e-01 2.074852e-01 -> Transition dipole moment: 0 -> 33 6.738875e-02 -7.004945e-02 -5.812198e-04 9.720343e-02 1.712852e-01 -1.780480e-01 -1.477314e-03 2.470665e-01 -> Transition dipole moment: 0 -> 34 -5.203531e-04 5.201608e-03 -1.223293e-01 1.224410e-01 -1.322606e-03 1.322117e-02 -3.109302e-01 3.112140e-01 -> Transition dipole moment: 0 -> 35 1.898877e-02 3.775339e-02 2.254212e-02 4.789612e-02 4.826464e-02 9.595956e-02 5.729636e-02 1.217398e-01 -> Transition dipole moment: 0 -> 36 -6.957019e-02 -2.875238e-02 4.433595e-03 7.540801e-02 -1.768298e-01 -7.308128e-02 1.126908e-02 1.916681e-01 -> Transition dipole moment: 0 -> 37 1.875619e-02 6.887004e-03 1.494607e-02 2.495217e-02 4.767349e-02 1.750502e-02 3.798914e-02 6.342210e-02 -> Transition dipole moment: 0 -> 38 -7.177731e-03 3.213570e-03 4.356852e-03 8.990496e-03 -1.824398e-02 8.168081e-03 1.107402e-02 2.285157e-02 -> Transition dipole moment: 0 -> 39 -3.141418e-02 1.850891e-02 -1.569417e-04 3.646169e-02 -7.984690e-02 4.704496e-02 -3.989060e-04 9.267640e-02 -> Transition dipole moment: 0 -> 40 -6.744711e-01 -5.117887e-02 7.210379e-03 6.764485e-01 -1.714335e+00 -1.300837e-01 1.832696e-02 1.719361e+00 -> Transition dipole moment: 0 -> 41 1.810830e-02 -1.373506e-03 -2.068656e-01 2.076612e-01 4.602670e-02 -3.491105e-03 -5.257999e-01 5.278221e-01 -> Transition dipole moment: 0 -> 42 -2.416029e-01 3.052286e-01 -7.523922e-04 3.892775e-01 -6.140934e-01 7.758138e-01 -1.912391e-03 9.894450e-01 -> Transition dipole moment: 0 -> 43 3.940393e-01 -1.882432e-02 -5.392483e-03 3.945255e-01 1.001548e+00 -4.784666e-02 -1.370633e-02 1.002784e+00 -> Transition dipole moment: 0 -> 44 -3.807616e-03 2.731676e-02 1.481975e-01 1.507422e-01 -9.677996e-03 6.943230e-02 3.766805e-01 3.831484e-01 -> Transition dipole moment: 0 -> 45 -9.193679e-03 1.481264e-01 -3.758046e-02 1.530955e-01 -2.336801e-02 3.764998e-01 -9.552001e-02 3.891301e-01 -> Transition dipole moment: 0 -> 46 1.398514e-02 1.518242e-02 5.043557e-01 5.047779e-01 3.554668e-02 3.858988e-02 1.281945e+00 1.283018e+00 -> Transition dipole moment: 0 -> 47 -4.299799e-01 -3.880992e-02 2.806733e-03 4.317370e-01 -1.092900e+00 -9.864499e-02 7.134005e-03 1.097366e+00 -> Transition dipole moment: 0 -> 48 1.135598e-02 -8.355316e-04 -1.482779e-01 1.487145e-01 2.886402e-02 -2.123710e-03 -3.768849e-01 3.779945e-01 -> Transition dipole moment: 0 -> 49 -1.227090e-01 2.085766e-01 -2.393681e-03 2.420070e-01 -3.118952e-01 5.301489e-01 -6.084133e-03 6.151207e-01 +> Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 +> Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 +> Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 +> Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 +> Transition dipole moment: 0 -> 5 4.473583e-02 -8.442412e-02 -1.318145e-01 1.627998e-01 1.137072e-01 -2.145847e-01 -3.350390e-01 4.137959e-01 +> Transition dipole moment: 0 -> 6 3.957991e-02 -1.363250e-01 7.500789e-02 1.605530e-01 1.006021e-01 -3.465036e-01 1.906511e-01 4.080850e-01 +> Transition dipole moment: 0 -> 7 -2.607918e-02 5.529172e-04 -1.310366e-03 2.611793e-02 -6.628668e-02 1.405376e-03 -3.330618e-03 6.638518e-02 +> Transition dipole moment: 0 -> 8 -1.015320e-01 9.486625e-04 8.236450e-04 1.015398e-01 -2.580687e-01 2.411260e-03 2.093497e-03 2.580885e-01 +> Transition dipole moment: 0 -> 9 3.669436e-02 1.220442e-04 -9.689581e-04 3.670735e-02 9.326778e-02 3.102055e-04 -2.462846e-03 9.330081e-02 +> Transition dipole moment: 0 -> 10 1.164849e-03 -2.075199e-03 -9.632896e-03 9.922500e-03 2.960750e-03 -5.274632e-03 -2.448438e-02 2.522049e-02 +> Transition dipole moment: 0 -> 11 4.668435e-03 -7.270575e-03 2.861284e-03 9.101785e-03 1.186598e-02 -1.847996e-02 7.272659e-03 2.313443e-02 +> Transition dipole moment: 0 -> 12 -1.888444e-03 -2.440949e-03 -4.478439e-02 4.489060e-02 -4.799946e-03 -6.204274e-03 -1.138306e-01 1.141006e-01 +> Transition dipole moment: 0 -> 13 1.312698e-01 6.617884e-01 -2.683401e-02 6.752153e-01 3.336547e-01 1.682099e+00 -6.820528e-02 1.716226e+00 +> Transition dipole moment: 0 -> 14 3.260712e-03 6.162078e-02 -6.393333e-03 6.203731e-02 8.287904e-03 1.566244e-01 -1.625023e-02 1.576831e-01 +> Transition dipole moment: 0 -> 15 -5.672079e-03 1.329349e-01 -2.853782e-03 1.330864e-01 -1.441699e-02 3.378869e-01 -7.253592e-03 3.382721e-01 +> Transition dipole moment: 0 -> 16 2.017529e-02 -8.625215e-03 2.099227e-02 3.036630e-02 5.128049e-02 -2.192311e-02 5.335705e-02 7.718346e-02 +> Transition dipole moment: 0 -> 17 -2.904430e-02 8.460211e-03 2.869802e-02 4.169799e-02 -7.382326e-02 2.150372e-02 7.294310e-02 1.059858e-01 +> Transition dipole moment: 0 -> 18 1.035225e-02 -3.816829e-03 7.279571e-03 1.321853e-02 2.631281e-02 -9.701413e-03 1.850283e-02 3.359815e-02 +> Transition dipole moment: 0 -> 19 1.224953e-02 -6.662507e-03 2.702357e-02 3.040910e-02 3.113521e-02 -1.693441e-02 6.868707e-02 7.729223e-02 +> Transition dipole moment: 0 -> 20 -1.284956e-01 2.547501e-01 -9.293813e-02 3.000771e-01 -3.266033e-01 6.475104e-01 -2.362252e-01 7.627200e-01 +> Transition dipole moment: 0 -> 21 -6.988668e-02 9.285760e-02 2.551319e-01 2.803550e-01 -1.776343e-01 2.360205e-01 6.484807e-01 7.125916e-01 +> Transition dipole moment: 0 -> 22 4.380375e-01 -1.072471e-01 -8.413229e-03 4.510539e-01 1.113381e+00 -2.725949e-01 -2.138430e-02 1.146465e+00 +> Transition dipole moment: 0 -> 23 -5.719111e-04 -2.509520e-03 1.333049e-01 1.333297e-01 -1.453653e-03 -6.378565e-03 3.388272e-01 3.388904e-01 +> Transition dipole moment: 0 -> 24 -2.156042e-02 4.340129e-03 6.719583e-02 7.070338e-02 -5.480114e-02 1.103151e-02 1.707948e-01 1.797101e-01 +> Transition dipole moment: 0 -> 25 1.277728e-02 -8.816275e-02 -4.854991e-03 8.921603e-02 3.247660e-02 -2.240874e-01 -1.234016e-02 2.267646e-01 +> Transition dipole moment: 0 -> 26 2.949555e-01 -1.221001e-01 -9.768938e-03 3.193785e-01 7.497023e-01 -3.103475e-01 -2.483017e-02 8.117793e-01 +> Transition dipole moment: 0 -> 27 6.617068e-02 1.938490e-02 1.928044e-03 6.897862e-02 1.681891e-01 4.927151e-02 4.900600e-03 1.753262e-01 +> Transition dipole moment: 0 -> 28 4.177859e-03 -3.213076e-03 -8.180183e-02 8.197145e-02 1.061906e-02 -8.166827e-03 -2.079196e-01 2.083507e-01 +> Transition dipole moment: 0 -> 29 3.153622e-01 -1.217596e-02 4.809354e-03 3.156338e-01 8.015709e-01 -3.094820e-02 1.222416e-02 8.022612e-01 +> Transition dipole moment: 0 -> 30 3.439297e-02 -3.982690e-03 -5.070368e-03 3.499209e-02 8.741822e-02 -1.012299e-02 -1.288759e-02 8.894105e-02 +> Transition dipole moment: 0 -> 31 3.219233e-02 -2.587888e-03 6.341650e-03 3.291291e-02 8.182475e-02 -6.577756e-03 1.611887e-02 8.365629e-02 +> Transition dipole moment: 0 -> 32 -6.129753e-03 1.250151e-04 8.140006e-02 8.163063e-02 -1.558028e-02 3.177566e-04 2.068984e-01 2.074844e-01 +> Transition dipole moment: 0 -> 33 6.738897e-02 -7.004961e-02 -5.857242e-04 9.720372e-02 1.712857e-01 -1.780484e-01 -1.488763e-03 2.470673e-01 +> Transition dipole moment: 0 -> 34 -5.191386e-04 5.201220e-03 -1.223291e-01 1.224407e-01 -1.319519e-03 1.322019e-02 -3.109297e-01 3.112134e-01 +> Transition dipole moment: 0 -> 35 1.898872e-02 3.775363e-02 2.254439e-02 4.789736e-02 4.826452e-02 9.596017e-02 5.730214e-02 1.217430e-01 +> Transition dipole moment: 0 -> 36 -6.957024e-02 -2.875184e-02 4.433993e-03 7.540787e-02 -1.768299e-01 -7.307990e-02 1.127009e-02 1.916677e-01 +> Transition dipole moment: 0 -> 37 1.875685e-02 6.888930e-03 1.494603e-02 2.495317e-02 4.767516e-02 1.750992e-02 3.798904e-02 6.342464e-02 +> Transition dipole moment: 0 -> 38 -7.173958e-03 3.214013e-03 4.356754e-03 8.987595e-03 -1.823439e-02 8.169207e-03 1.107377e-02 2.284419e-02 +> Transition dipole moment: 0 -> 39 -3.141486e-02 1.850892e-02 -1.576636e-04 3.646229e-02 -7.984864e-02 4.704500e-02 -4.007410e-04 9.267792e-02 +> Transition dipole moment: 0 -> 40 -6.744719e-01 -5.117857e-02 7.201855e-03 6.764491e-01 -1.714337e+00 -1.300830e-01 1.830529e-02 1.719362e+00 +> Transition dipole moment: 0 -> 41 1.808952e-02 -1.356552e-03 -2.068656e-01 2.076595e-01 4.597897e-02 -3.448012e-03 -5.258001e-01 5.278178e-01 +> Transition dipole moment: 0 -> 42 -2.416032e-01 3.052282e-01 -7.459072e-04 3.892774e-01 -6.140942e-01 7.758128e-01 -1.895907e-03 9.894446e-01 +> Transition dipole moment: 0 -> 43 3.940397e-01 -1.882298e-02 -5.376310e-03 3.945256e-01 1.001549e+00 -4.784326e-02 -1.366522e-02 1.002784e+00 +> Transition dipole moment: 0 -> 44 -3.806082e-03 2.730642e-02 1.481997e-01 1.507424e-01 -9.674097e-03 6.940600e-02 3.766861e-01 3.831491e-01 +> Transition dipole moment: 0 -> 45 -9.194175e-03 1.481300e-01 -3.756528e-02 1.530954e-01 -2.336927e-02 3.765091e-01 -9.548144e-02 3.891297e-01 +> Transition dipole moment: 0 -> 46 1.395207e-02 1.519915e-02 5.043556e-01 5.047774e-01 3.546263e-02 3.863239e-02 1.281944e+00 1.283016e+00 +> Transition dipole moment: 0 -> 47 -4.299803e-01 -3.880970e-02 2.802482e-03 4.317373e-01 -1.092901e+00 -9.864443e-02 7.123200e-03 1.097367e+00 +> Transition dipole moment: 0 -> 48 1.134670e-02 -8.242130e-04 -1.482780e-01 1.487138e-01 2.884044e-02 -2.094941e-03 -3.768851e-01 3.779928e-01 +> Transition dipole moment: 0 -> 49 -1.227092e-01 2.085765e-01 -2.388868e-03 2.420071e-01 -3.118958e-01 5.301487e-01 -6.071898e-03 6.151207e-01 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 @@ -76428,9 +76495,9 @@ < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536693e-07 -4.181588e-06 -> (inc. core rep.): 3.800976e+00 1.034307e+02 -> Total: 3.809320e+00 1.036577e+02 -> Error: 6.605432e-03 1.797444e-01 +> (inc. core rep.): 3.800978e+00 1.034307e+02 +> Total: 3.809322e+00 1.036577e+02 +> Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 @@ -76457,14 +76524,14 @@ < Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03 < Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03 < Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04 -> Atom momenta: 0 C -6.079197e-04 1.790583e-03 -6.730760e-05 -5.065411e-02 1.491980e-01 -5.608317e-03 -> Atom momenta: 1 C 1.282588e-02 -7.104506e-04 -1.200351e-05 1.068700e+00 -5.919736e-02 -1.000177e-03 -> Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.898802e-05 -1.238617e+00 1.513634e+00 -6.581573e-03 -> Atom momenta: 3 H -1.528158e-02 -9.613531e-03 -1.418010e-02 -1.273318e+00 -8.010348e-01 -1.181538e+00 -> Atom momenta: 4 H -1.554327e-02 -9.935827e-03 1.418377e-02 -1.295123e+00 -8.278897e-01 1.181844e+00 -> Atom momenta: 5 H 1.123462e-02 1.441245e-02 -2.408922e-02 9.361100e-01 1.200899e+00 -2.007203e+00 -> Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208958e+00 2.022192e+00 -> Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.526276e-05 9.579717e-01 -2.384566e+00 -2.104987e-03 +> Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 +> Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 +> Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 +> Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 +> Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 +> Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 +> Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 +> Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 @@ -76479,30 +76546,30 @@ < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 -> Energy of MO: 0 occ -3.521535e+00 -9.582661e+01 +> Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 -> Energy of MO: 2 occ -2.772591e+00 -7.544665e+01 +> Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 -> Energy of MO: 4 occ -2.676409e+00 -7.282938e+01 +> Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 -> Energy of MO: 6 occ -2.550735e+00 -6.940959e+01 -> Energy of MO: 7 unocc -2.487629e+00 -6.769236e+01 +> Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 +> Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 -> Energy of MO: 11 unocc -2.050080e+00 -5.578595e+01 +> Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 -> Energy of MO: 13 unocc -1.962462e+00 -5.340173e+01 +> Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 -> Electronic energy(SCF): 3.834611e+00 1.043459e+02 +> Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 -> Total Dipole moment(SCF): 6.762035e+00 -1.684920e-01 -1.802199e-02 6.764158e+00 1.718738e+01 -4.282640e-01 -4.580735e-02 1.719278e+01 +> Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 -> Electronic Dipole moment(SCF): 6.791435e+00 -1.570050e-01 -3.888723e-03 6.793251e+00 1.726211e+01 -3.990669e-01 -9.884150e-03 1.726672e+01 +> Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02 -> Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413327e-02 3.458411e-02 -7.472736e-02 -2.919710e-02 -3.592320e-02 8.790407e-02 +> Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 @@ -76511,7 +76578,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686964e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -76568,55 +76635,55 @@ < Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11) < Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12) < Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13) -> Excitation energies: 1 -5.232208e-02 -1.423768e+00 1.329997e-03 (6 -> 7) -> Excitation energies: 2 -3.410531e-02 -9.280602e-01 2.954690e-02 (6 -> 7) -> Excitation energies: 3 -1.934666e-02 -5.264535e-01 2.952332e-02 (6 -> 8) -> Excitation energies: 4 2.695225e-02 7.334139e-01 9.776367e-01 (6 -> 7) -> Excitation energies: 5 5.903538e-02 1.606447e+00 9.270369e-01 (6 -> 8) -> Excitation energies: 6 6.014172e-02 1.636553e+00 9.273533e-01 (6 -> 9) -> Excitation energies: 7 9.518568e-02 2.590155e+00 1.991704e-02 (6 -> 7) -> Excitation energies: 8 9.788409e-02 2.663583e+00 7.615235e-02 (6 -> 7) -> Excitation energies: 9 1.588333e-01 4.322108e+00 8.497436e-02 (6 -> 11) -> Excitation energies: 10 2.087251e-01 5.679744e+00 4.752819e-02 (6 -> 8) -> Excitation energies: 11 2.102612e-01 5.721545e+00 4.922429e-02 (6 -> 9) -> Excitation energies: 12 2.127176e-01 5.788388e+00 1.824982e-01 (6 -> 10) -> Excitation energies: 13 2.674614e-01 7.278054e+00 9.289540e-01 (5 -> 11) -> Excitation energies: 14 2.800163e-01 7.619692e+00 8.058130e-02 (5 -> 11) -> Excitation energies: 15 2.830229e-01 7.701508e+00 1.637031e-01 (5 -> 11) -> Excitation energies: 16 3.159379e-01 8.597175e+00 6.751175e-02 (5 -> 12) -> Excitation energies: 17 3.178093e-01 8.648100e+00 8.650899e-02 (5 -> 12) -> Excitation energies: 18 3.178638e-01 8.649584e+00 2.829796e-02 (5 -> 12) -> Excitation energies: 19 3.197383e-01 8.700591e+00 9.356353e-02 (5 -> 12) -> Excitation energies: 20 3.219942e-01 8.761978e+00 6.498285e-01 (5 -> 13) -> Excitation energies: 21 3.227487e-01 8.782509e+00 8.872647e-01 (5 -> 12) -> Excitation energies: 22 3.482565e-01 9.476618e+00 4.816959e-01 (6 -> 11) -> Excitation energies: 23 3.684825e-01 1.002700e+01 8.916136e-01 (6 -> 12) -> Excitation energies: 24 3.695029e-01 1.005477e+01 2.196894e-01 (6 -> 12) -> Excitation energies: 25 3.868810e-01 1.052765e+01 8.880505e-01 (6 -> 13) -> Excitation energies: 26 4.212338e-01 1.146245e+01 6.004193e-01 (6 -> 11) -> Excitation energies: 27 5.118530e-01 1.392834e+01 2.745718e-01 (4 -> 11) +> Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) +> Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) +> Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) +> Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) +> Excitation energies: 5 5.903527e-02 1.606444e+00 9.270349e-01 (6 -> 8) +> Excitation energies: 6 6.014184e-02 1.636556e+00 9.273513e-01 (6 -> 9) +> Excitation energies: 7 9.518559e-02 2.590153e+00 1.992103e-02 (6 -> 7) +> Excitation energies: 8 9.788415e-02 2.663584e+00 7.615161e-02 (6 -> 7) +> Excitation energies: 9 1.588332e-01 4.322107e+00 8.497439e-02 (6 -> 11) +> Excitation energies: 10 2.087250e-01 5.679742e+00 4.752826e-02 (6 -> 8) +> Excitation energies: 11 2.102613e-01 5.721546e+00 4.922414e-02 (6 -> 9) +> Excitation energies: 12 2.127176e-01 5.788388e+00 1.824983e-01 (6 -> 10) +> Excitation energies: 13 2.674614e-01 7.278054e+00 9.289541e-01 (5 -> 11) +> Excitation energies: 14 2.800162e-01 7.619691e+00 8.057766e-02 (5 -> 11) +> Excitation energies: 15 2.830229e-01 7.701508e+00 1.637039e-01 (5 -> 11) +> Excitation energies: 16 3.159378e-01 8.597174e+00 6.751295e-02 (5 -> 12) +> Excitation energies: 17 3.178093e-01 8.648099e+00 8.651403e-02 (5 -> 12) +> Excitation energies: 18 3.178638e-01 8.649585e+00 2.827929e-02 (5 -> 12) +> Excitation energies: 19 3.197383e-01 8.700592e+00 9.357907e-02 (5 -> 12) +> Excitation energies: 20 3.219939e-01 8.761969e+00 6.496793e-01 (5 -> 13) +> Excitation energies: 21 3.227490e-01 8.782516e+00 8.870704e-01 (5 -> 12) +> Excitation energies: 22 3.482565e-01 9.476618e+00 4.816958e-01 (6 -> 11) +> Excitation energies: 23 3.684825e-01 1.002700e+01 8.916142e-01 (6 -> 12) +> Excitation energies: 24 3.695029e-01 1.005477e+01 2.196798e-01 (6 -> 12) +> Excitation energies: 25 3.868810e-01 1.052765e+01 8.880513e-01 (6 -> 13) +> Excitation energies: 26 4.212338e-01 1.146245e+01 6.004194e-01 (6 -> 11) +> Excitation energies: 27 5.118530e-01 1.392834e+01 2.745717e-01 (4 -> 11) > Excitation energies: 28 5.552697e-01 1.510978e+01 1.439809e-01 (4 -> 10) -> Excitation energies: 29 5.781054e-01 1.573117e+01 9.248370e-01 (4 -> 11) -> Excitation energies: 30 5.854953e-01 1.593227e+01 9.140148e-02 (4 -> 11) -> Excitation energies: 31 5.864041e-01 1.595700e+01 8.591618e-02 (4 -> 11) -> Excitation energies: 32 6.192778e-01 1.685154e+01 9.260003e-01 (4 -> 12) -> Excitation energies: 33 6.361285e-01 1.731008e+01 9.287903e-01 (4 -> 13) -> Excitation energies: 34 7.139606e-01 1.942801e+01 7.520851e-01 (3 -> 11) -> Excitation energies: 35 7.192994e-01 1.957329e+01 7.509390e-01 (2 -> 11) -> Excitation energies: 36 7.841598e-01 2.133825e+01 8.049374e-01 (3 -> 12) -> Excitation energies: 37 7.877486e-01 2.143590e+01 8.038943e-01 (2 -> 12) -> Excitation energies: 38 8.013232e-01 2.180529e+01 7.459512e-01 (3 -> 13) -> Excitation energies: 39 8.069508e-01 2.195843e+01 7.446288e-01 (2 -> 13) +> Excitation energies: 29 5.781054e-01 1.573118e+01 9.248371e-01 (4 -> 11) +> Excitation energies: 30 5.854951e-01 1.593226e+01 9.139427e-02 (4 -> 11) +> Excitation energies: 31 5.864042e-01 1.595700e+01 8.592237e-02 (4 -> 11) +> Excitation energies: 32 6.192777e-01 1.685154e+01 9.260004e-01 (4 -> 12) +> Excitation energies: 33 6.361286e-01 1.731008e+01 9.287901e-01 (4 -> 13) +> Excitation energies: 34 7.139607e-01 1.942801e+01 7.520908e-01 (3 -> 11) +> Excitation energies: 35 7.192994e-01 1.957329e+01 7.509446e-01 (2 -> 11) +> Excitation energies: 36 7.841598e-01 2.133824e+01 8.049404e-01 (3 -> 12) +> Excitation energies: 37 7.877485e-01 2.143590e+01 8.038971e-01 (2 -> 12) +> Excitation energies: 38 8.013233e-01 2.180529e+01 7.459552e-01 (3 -> 13) +> Excitation energies: 39 8.069510e-01 2.195843e+01 7.446327e-01 (2 -> 13) > Excitation energies: 40 9.003691e-01 2.450049e+01 9.454096e-01 (1 -> 11) -> Excitation energies: 41 9.347925e-01 2.543720e+01 9.472996e-01 (1 -> 12) -> Excitation energies: 42 9.524818e-01 2.591856e+01 9.350367e-01 (1 -> 13) -> Excitation energies: 43 1.007449e+00 2.741432e+01 9.738370e-01 (0 -> 7) -> Excitation energies: 44 1.051635e+00 2.861668e+01 9.928157e-01 (0 -> 8) -> Excitation energies: 45 1.053332e+00 2.866286e+01 9.950622e-01 (0 -> 9) +> Excitation energies: 41 9.347924e-01 2.543720e+01 9.472996e-01 (1 -> 12) +> Excitation energies: 42 9.524819e-01 2.591856e+01 9.350368e-01 (1 -> 13) +> Excitation energies: 43 1.007449e+00 2.741431e+01 9.738370e-01 (0 -> 7) +> Excitation energies: 44 1.051635e+00 2.861668e+01 9.928150e-01 (0 -> 8) +> Excitation energies: 45 1.053332e+00 2.866286e+01 9.950615e-01 (0 -> 9) > Excitation energies: 46 1.077150e+00 2.931099e+01 9.836855e-01 (0 -> 10) > Excitation energies: 47 1.424480e+00 3.876239e+01 9.858118e-01 (0 -> 11) > Excitation energies: 48 1.482269e+00 4.033491e+01 9.791220e-01 (0 -> 12) -> Excitation energies: 49 1.500543e+00 4.083218e+01 9.780154e-01 (0 -> 13) +> Excitation energies: 49 1.500543e+00 4.083219e+01 9.780154e-01 (0 -> 13) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02 < Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 @@ -76667,56 +76734,56 @@ < Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01 < Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01 < Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01 -> Total dipole moment: 0 6.762035e+00 -1.684920e-01 -1.802199e-02 6.764158e+00 1.718738e+01 -4.282640e-01 -4.580735e-02 1.719278e+01 -> Total dipole moment: 1 6.762037e+00 -1.684920e-01 -1.802199e-02 6.764160e+00 1.718739e+01 -4.282640e-01 -4.580733e-02 1.719278e+01 -> Total dipole moment: 2 6.763026e+00 -1.685042e-01 -1.801810e-02 6.765149e+00 1.718990e+01 -4.282951e-01 -4.579746e-02 1.719530e+01 -> Total dipole moment: 3 6.763145e+00 -1.685214e-01 -1.802810e-02 6.765268e+00 1.719020e+01 -4.283389e-01 -4.582287e-02 1.719560e+01 -> Total dipole moment: 4 7.843587e+00 -1.818192e-01 -1.374610e-02 7.845707e+00 1.993641e+01 -4.621384e-01 -3.493911e-02 1.994180e+01 -> Total dipole moment: 5 7.900679e+00 -2.006110e-01 -2.471303e-02 7.903265e+00 2.008153e+01 -5.099024e-01 -6.281428e-02 2.008810e+01 -> Total dipole moment: 6 7.894857e+00 -2.012828e-01 -2.079072e-02 7.897450e+00 2.006673e+01 -5.116099e-01 -5.284476e-02 2.007332e+01 -> Total dipole moment: 7 6.762511e+00 -1.685198e-01 -1.802239e-02 6.764635e+00 1.718859e+01 -4.283347e-01 -4.580836e-02 1.719399e+01 -> Total dipole moment: 8 6.768586e+00 -1.689030e-01 -1.801957e-02 6.770717e+00 1.720403e+01 -4.293088e-01 -4.580118e-02 1.720945e+01 -> Total dipole moment: 9 6.758240e+00 -1.713441e-01 -1.822897e-02 6.760436e+00 1.717774e+01 -4.355133e-01 -4.633342e-02 1.718332e+01 -> Total dipole moment: 10 6.764886e+00 -1.685815e-01 -1.804168e-02 6.767010e+00 1.719463e+01 -4.284915e-01 -4.585740e-02 1.720003e+01 -> Total dipole moment: 11 6.765158e+00 -1.685955e-01 -1.802759e-02 6.767283e+00 1.719532e+01 -4.285270e-01 -4.582156e-02 1.720072e+01 -> Total dipole moment: 12 6.728110e+00 -1.764017e-01 -1.960980e-02 6.730451e+00 1.710115e+01 -4.483684e-01 -4.984314e-02 1.710710e+01 -> Total dipole moment: 13 6.642998e+00 -5.300794e-01 -3.971251e-02 6.664232e+00 1.688482e+01 -1.347328e+00 -1.009392e-01 1.693879e+01 -> Total dipole moment: 14 6.761174e+00 -1.710365e-01 -1.818451e-02 6.763362e+00 1.718519e+01 -4.347315e-01 -4.622043e-02 1.719075e+01 -> Total dipole moment: 15 6.759975e+00 -1.773707e-01 -1.866390e-02 6.762328e+00 1.718215e+01 -4.508315e-01 -4.743892e-02 1.718813e+01 -> Total dipole moment: 16 6.764382e+00 -1.707647e-01 -1.801106e-02 6.766561e+00 1.719335e+01 -4.340406e-01 -4.577956e-02 1.719889e+01 -> Total dipole moment: 17 6.764842e+00 -1.720481e-01 -1.800794e-02 6.767054e+00 1.719452e+01 -4.373028e-01 -4.577163e-02 1.720014e+01 -> Total dipole moment: 18 6.763366e+00 -1.687777e-01 -1.802555e-02 6.765495e+00 1.719076e+01 -4.289903e-01 -4.581639e-02 1.719618e+01 -> Total dipole moment: 19 6.765105e+00 -1.731429e-01 -1.799970e-02 6.767345e+00 1.719519e+01 -4.400854e-01 -4.575069e-02 1.720088e+01 -> Total dipole moment: 20 6.576513e+00 8.572680e-02 -2.408582e-02 6.577116e+00 1.671583e+01 2.178958e-01 -6.122006e-02 1.671736e+01 -> Total dipole moment: 21 6.894340e+00 -5.910961e-01 -1.624686e-02 6.919652e+00 1.752367e+01 -1.502417e+00 -4.129541e-02 1.758800e+01 -> Total dipole moment: 22 6.622687e+00 -1.417596e-01 -2.377836e-02 6.624247e+00 1.683319e+01 -3.603170e-01 -6.043858e-02 1.683716e+01 -> Total dipole moment: 23 6.559420e+00 -6.650569e-01 -1.825077e-02 6.593074e+00 1.667239e+01 -1.690406e+00 -4.638885e-02 1.675793e+01 -> Total dipole moment: 24 6.745219e+00 -1.978214e-01 -1.835375e-02 6.748145e+00 1.714464e+01 -5.028120e-01 -4.665058e-02 1.715208e+01 -> Total dipole moment: 25 6.455910e+00 7.596007e-01 -1.159668e-02 6.500454e+00 1.640929e+01 1.930713e+00 -2.947582e-02 1.652251e+01 -> Total dipole moment: 26 6.327130e+00 -1.773619e-01 -3.315263e-02 6.329702e+00 1.608196e+01 -4.508092e-01 -8.426560e-02 1.608850e+01 -> Total dipole moment: 27 6.667854e+00 -2.034728e-01 -2.052015e-02 6.670990e+00 1.694800e+01 -5.171763e-01 -5.215703e-02 1.695597e+01 -> Total dipole moment: 28 6.709518e+00 -1.903340e-01 -1.901079e-02 6.712244e+00 1.705390e+01 -4.837809e-01 -4.832061e-02 1.706083e+01 -> Total dipole moment: 29 5.733216e+00 -5.285862e-01 -4.157387e-02 5.757682e+00 1.457239e+01 -1.343532e+00 -1.056702e-01 1.463457e+01 -> Total dipole moment: 30 6.752101e+00 -1.722144e-01 -1.826644e-02 6.754321e+00 1.716213e+01 -4.377255e-01 -4.642867e-02 1.716778e+01 -> Total dipole moment: 31 6.753455e+00 -1.716661e-01 -1.823885e-02 6.755661e+00 1.716557e+01 -4.363317e-01 -4.635854e-02 1.717118e+01 -> Total dipole moment: 32 6.067132e+00 -6.570168e-01 -1.658352e-02 6.102625e+00 1.542111e+01 -1.669970e+00 -4.215111e-02 1.551133e+01 -> Total dipole moment: 33 5.932786e+00 7.380892e-01 -1.039641e-02 5.978531e+00 1.507964e+01 1.876036e+00 -2.642503e-02 1.519591e+01 -> Total dipole moment: 34 5.377474e+00 -5.857835e-01 -4.369905e-02 5.409462e+00 1.366818e+01 -1.488914e+00 -1.110719e-01 1.374948e+01 -> Total dipole moment: 35 5.384569e+00 -5.859581e-01 -4.327138e-02 5.416530e+00 1.368621e+01 -1.489357e+00 -1.099849e-01 1.376745e+01 -> Total dipole moment: 36 5.782155e+00 -6.767303e-01 -1.500939e-02 5.821641e+00 1.469678e+01 -1.720077e+00 -3.815007e-02 1.479714e+01 -> Total dipole moment: 37 5.789334e+00 -6.787461e-01 -1.393093e-02 5.829003e+00 1.471502e+01 -1.725201e+00 -3.540890e-02 1.481585e+01 -> Total dipole moment: 38 5.650075e+00 8.133602e-01 -7.892362e-03 5.708324e+00 1.436106e+01 2.067356e+00 -2.006039e-02 1.450912e+01 -> Total dipole moment: 39 5.658495e+00 8.137021e-01 -7.486995e-03 5.716707e+00 1.438246e+01 2.068225e+00 -1.903005e-02 1.453042e+01 -> Total dipole moment: 40 6.095287e+00 -5.557223e-01 -4.145029e-02 6.120708e+00 1.549268e+01 -1.412505e+00 -1.053562e-01 1.555729e+01 -> Total dipole moment: 41 6.423824e+00 -6.701839e-01 -1.499899e-02 6.458706e+00 1.632774e+01 -1.703438e+00 -3.812365e-02 1.641640e+01 -> Total dipole moment: 42 6.303248e+00 7.333848e-01 -9.017455e-03 6.345776e+00 1.602126e+01 1.864079e+00 -2.292009e-02 1.612936e+01 -> Total dipole moment: 43 7.416786e+00 -1.747146e-01 -1.097575e-02 7.418852e+00 1.885159e+01 -4.440802e-01 -2.789759e-02 1.885684e+01 -> Total dipole moment: 44 7.478838e+00 -1.860690e-01 -2.169046e-02 7.481184e+00 1.900932e+01 -4.729402e-01 -5.513166e-02 1.901528e+01 -> Total dipole moment: 45 7.477929e+00 -1.870240e-01 -1.636291e-02 7.480286e+00 1.900700e+01 -4.753678e-01 -4.159037e-02 1.901299e+01 -> Total dipole moment: 46 5.365696e+00 -3.324786e-01 -6.136885e-02 5.376337e+00 1.363824e+01 -8.450764e-01 -1.559841e-01 1.366529e+01 -> Total dipole moment: 47 5.727648e+00 -5.943138e-01 -4.381890e-02 5.758566e+00 1.455823e+01 -1.510595e+00 -1.113766e-01 1.463682e+01 -> Total dipole moment: 48 6.132641e+00 -6.888862e-01 -1.483842e-02 6.171229e+00 1.558762e+01 -1.750975e+00 -3.771551e-02 1.568570e+01 -> Total dipole moment: 49 6.003321e+00 8.027754e-01 -8.103240e-03 6.056763e+00 1.525892e+01 2.040452e+00 -2.059638e-02 1.539476e+01 +> Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 +> Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 +> Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 +> Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 +> Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 +> Total dipole moment: 5 7.900680e+00 -2.006100e-01 -2.473176e-02 7.903265e+00 2.008153e+01 -5.098998e-01 -6.286186e-02 2.008810e+01 +> Total dipole moment: 6 7.894857e+00 -2.012810e-01 -2.080803e-02 7.897450e+00 2.006673e+01 -5.116052e-01 -5.288875e-02 2.007332e+01 +> Total dipole moment: 7 6.762511e+00 -1.685196e-01 -1.803408e-02 6.764635e+00 1.718859e+01 -4.283343e-01 -4.583806e-02 1.719399e+01 +> Total dipole moment: 8 6.768586e+00 -1.689028e-01 -1.803128e-02 6.770717e+00 1.720403e+01 -4.293083e-01 -4.583094e-02 1.720945e+01 +> Total dipole moment: 9 6.758241e+00 -1.713439e-01 -1.824070e-02 6.760437e+00 1.717774e+01 -4.355129e-01 -4.636325e-02 1.718332e+01 +> Total dipole moment: 10 6.764886e+00 -1.685813e-01 -1.805339e-02 6.767011e+00 1.719463e+01 -4.284910e-01 -4.588714e-02 1.720003e+01 +> Total dipole moment: 11 6.765159e+00 -1.685953e-01 -1.803928e-02 6.767283e+00 1.719532e+01 -4.285265e-01 -4.585130e-02 1.720072e+01 +> Total dipole moment: 12 6.728110e+00 -1.764015e-01 -1.962271e-02 6.730451e+00 1.710115e+01 -4.483680e-01 -4.987596e-02 1.710710e+01 +> Total dipole moment: 13 6.642999e+00 -5.300801e-01 -3.972594e-02 6.664232e+00 1.688482e+01 -1.347330e+00 -1.009733e-01 1.693879e+01 +> Total dipole moment: 14 6.761175e+00 -1.710362e-01 -1.819620e-02 6.763362e+00 1.718520e+01 -4.347307e-01 -4.625013e-02 1.719076e+01 +> Total dipole moment: 15 6.759976e+00 -1.773705e-01 -1.867561e-02 6.762328e+00 1.718215e+01 -4.508310e-01 -4.746867e-02 1.718813e+01 +> Total dipole moment: 16 6.764382e+00 -1.707644e-01 -1.802277e-02 6.766561e+00 1.719335e+01 -4.340400e-01 -4.580932e-02 1.719889e+01 +> Total dipole moment: 17 6.764843e+00 -1.720492e-01 -1.801968e-02 6.767054e+00 1.719452e+01 -4.373056e-01 -4.580146e-02 1.720014e+01 +> Total dipole moment: 18 6.763366e+00 -1.687766e-01 -1.803724e-02 6.765495e+00 1.719076e+01 -4.289875e-01 -4.584610e-02 1.719618e+01 +> Total dipole moment: 19 6.765107e+00 -1.731436e-01 -1.801142e-02 6.767346e+00 1.719519e+01 -4.400872e-01 -4.578047e-02 1.720088e+01 +> Total dipole moment: 20 6.576666e+00 8.539130e-02 -2.408998e-02 6.577265e+00 1.671622e+01 2.170431e-01 -6.123063e-02 1.671774e+01 +> Total dipole moment: 21 6.894181e+00 -5.907537e-01 -1.626741e-02 6.919464e+00 1.752326e+01 -1.501546e+00 -4.134763e-02 1.758753e+01 +> Total dipole moment: 22 6.622687e+00 -1.417589e-01 -2.378971e-02 6.624247e+00 1.683320e+01 -3.603153e-01 -6.046743e-02 1.683716e+01 +> Total dipole moment: 23 6.559420e+00 -6.650549e-01 -1.827277e-02 6.593073e+00 1.667238e+01 -1.690401e+00 -4.644477e-02 1.675792e+01 +> Total dipole moment: 24 6.745221e+00 -1.978186e-01 -1.836623e-02 6.748146e+00 1.714464e+01 -5.028049e-01 -4.668232e-02 1.715208e+01 +> Total dipole moment: 25 6.455909e+00 7.595998e-01 -1.159768e-02 6.500453e+00 1.640929e+01 1.930710e+00 -2.947838e-02 1.652251e+01 +> Total dipole moment: 26 6.327122e+00 -1.773621e-01 -3.316861e-02 6.329695e+00 1.608194e+01 -4.508097e-01 -8.430622e-02 1.608848e+01 +> Total dipole moment: 27 6.667855e+00 -2.034726e-01 -2.053210e-02 6.670990e+00 1.694800e+01 -5.171760e-01 -5.218740e-02 1.695597e+01 +> Total dipole moment: 28 6.709518e+00 -1.903339e-01 -1.902344e-02 6.712244e+00 1.705390e+01 -4.837807e-01 -4.835278e-02 1.706083e+01 +> Total dipole moment: 29 5.733217e+00 -5.285871e-01 -4.158803e-02 5.757683e+00 1.457239e+01 -1.343535e+00 -1.057062e-01 1.463457e+01 +> Total dipole moment: 30 6.752102e+00 -1.722137e-01 -1.827813e-02 6.754323e+00 1.716214e+01 -4.377236e-01 -4.645838e-02 1.716778e+01 +> Total dipole moment: 31 6.753454e+00 -1.716663e-01 -1.825059e-02 6.755660e+00 1.716557e+01 -4.363324e-01 -4.638839e-02 1.717118e+01 +> Total dipole moment: 32 6.067132e+00 -6.570159e-01 -1.660176e-02 6.102625e+00 1.542111e+01 -1.669968e+00 -4.219747e-02 1.551133e+01 +> Total dipole moment: 33 5.932786e+00 7.380886e-01 -1.039422e-02 5.978531e+00 1.507964e+01 1.876034e+00 -2.641948e-02 1.519591e+01 +> Total dipole moment: 34 5.377474e+00 -5.857837e-01 -4.371305e-02 5.409462e+00 1.366818e+01 -1.488914e+00 -1.111075e-01 1.374948e+01 +> Total dipole moment: 35 5.384569e+00 -5.859582e-01 -4.328531e-02 5.416531e+00 1.368621e+01 -1.489358e+00 -1.100203e-01 1.376745e+01 +> Total dipole moment: 36 5.782155e+00 -6.767284e-01 -1.502718e-02 5.821641e+00 1.469677e+01 -1.720072e+00 -3.819528e-02 1.479714e+01 +> Total dipole moment: 37 5.789334e+00 -6.787441e-01 -1.394871e-02 5.829003e+00 1.471502e+01 -1.725196e+00 -3.545410e-02 1.481585e+01 +> Total dipole moment: 38 5.650075e+00 8.133597e-01 -7.888355e-03 5.708324e+00 1.436106e+01 2.067355e+00 -2.005020e-02 1.450912e+01 +> Total dipole moment: 39 5.658495e+00 8.137019e-01 -7.482942e-03 5.716707e+00 1.438246e+01 2.068224e+00 -1.901974e-02 1.453042e+01 +> Total dipole moment: 40 6.095288e+00 -5.557223e-01 -4.146414e-02 6.120709e+00 1.549268e+01 -1.412505e+00 -1.053914e-01 1.555729e+01 +> Total dipole moment: 41 6.423824e+00 -6.701820e-01 -1.501677e-02 6.458706e+00 1.632774e+01 -1.703433e+00 -3.816884e-02 1.641640e+01 +> Total dipole moment: 42 6.303248e+00 7.333850e-01 -9.014585e-03 6.345776e+00 1.602126e+01 1.864079e+00 -2.291279e-02 1.612936e+01 +> Total dipole moment: 43 7.416787e+00 -1.747149e-01 -1.098512e-02 7.418852e+00 1.885160e+01 -4.440812e-01 -2.792140e-02 1.885685e+01 +> Total dipole moment: 44 7.478838e+00 -1.860692e-01 -2.170390e-02 7.481183e+00 1.900931e+01 -4.729408e-01 -5.516583e-02 1.901528e+01 +> Total dipole moment: 45 7.477929e+00 -1.870232e-01 -1.637439e-02 7.480286e+00 1.900700e+01 -4.753657e-01 -4.161956e-02 1.901299e+01 +> Total dipole moment: 46 5.365695e+00 -3.324792e-01 -6.141008e-02 5.376337e+00 1.363824e+01 -8.450780e-01 -1.560889e-01 1.366529e+01 +> Total dipole moment: 47 5.727649e+00 -5.943139e-01 -4.383294e-02 5.758567e+00 1.455823e+01 -1.510596e+00 -1.114123e-01 1.463682e+01 +> Total dipole moment: 48 6.132641e+00 -6.888843e-01 -1.485631e-02 6.171229e+00 1.558762e+01 -1.750970e+00 -3.776099e-02 1.568570e+01 +> Total dipole moment: 49 6.003321e+00 8.027751e-01 -8.099305e-03 6.056762e+00 1.525892e+01 2.040451e+00 -2.058638e-02 1.539476e+01 < Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 < Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02 @@ -76767,56 +76834,56 @@ < Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01 < Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01 < Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01 -> Electronic dipole moment: 0 6.791435e+00 -1.570050e-01 -3.888723e-03 6.793251e+00 1.726211e+01 -3.990669e-01 -9.884150e-03 1.726672e+01 -> Electronic dipole moment: 1 6.791437e+00 -1.570050e-01 -3.888715e-03 6.793253e+00 1.726211e+01 -3.990669e-01 -9.884130e-03 1.726673e+01 -> Electronic dipole moment: 2 6.792426e+00 -1.570172e-01 -3.884833e-03 6.794242e+00 1.726463e+01 -3.990980e-01 -9.874262e-03 1.726924e+01 -> Electronic dipole moment: 3 6.792545e+00 -1.570344e-01 -3.894829e-03 6.794361e+00 1.726493e+01 -3.991418e-01 -9.899670e-03 1.726955e+01 -> Electronic dipole moment: 4 7.872987e+00 -1.703322e-01 3.871708e-04 7.874830e+00 2.001114e+01 -4.329413e-01 9.840901e-04 2.001582e+01 -> Electronic dipole moment: 5 7.930079e+00 -1.891240e-01 -1.057976e-02 7.932341e+00 2.015626e+01 -4.807053e-01 -2.689108e-02 2.016200e+01 -> Electronic dipole moment: 6 7.924257e+00 -1.897958e-01 -6.657453e-03 7.926532e+00 2.014146e+01 -4.824128e-01 -1.692156e-02 2.014724e+01 -> Electronic dipole moment: 7 6.791911e+00 -1.570328e-01 -3.889120e-03 6.793727e+00 1.726332e+01 -3.991376e-01 -9.885159e-03 1.726794e+01 -> Electronic dipole moment: 8 6.797986e+00 -1.574160e-01 -3.886297e-03 6.799810e+00 1.727876e+01 -4.001116e-01 -9.877983e-03 1.728340e+01 -> Electronic dipole moment: 9 6.787640e+00 -1.598571e-01 -4.095695e-03 6.789524e+00 1.725246e+01 -4.063162e-01 -1.041022e-02 1.725725e+01 -> Electronic dipole moment: 10 6.794286e+00 -1.570945e-01 -3.908413e-03 6.796103e+00 1.726936e+01 -3.992944e-01 -9.934198e-03 1.727397e+01 -> Electronic dipole moment: 11 6.794558e+00 -1.571084e-01 -3.894315e-03 6.796376e+00 1.727005e+01 -3.993299e-01 -9.898363e-03 1.727467e+01 -> Electronic dipole moment: 12 6.757510e+00 -1.649147e-01 -5.476524e-03 6.759524e+00 1.717588e+01 -4.191713e-01 -1.391994e-02 1.718100e+01 -> Electronic dipole moment: 13 6.672398e+00 -5.185924e-01 -2.557924e-02 6.692570e+00 1.695955e+01 -1.318131e+00 -6.501596e-02 1.701082e+01 -> Electronic dipole moment: 14 6.790574e+00 -1.595495e-01 -4.051243e-03 6.792450e+00 1.725992e+01 -4.055344e-01 -1.029724e-02 1.726469e+01 -> Electronic dipole moment: 15 6.789375e+00 -1.658837e-01 -4.530631e-03 6.791403e+00 1.725687e+01 -4.216344e-01 -1.151572e-02 1.726203e+01 -> Electronic dipole moment: 16 6.793782e+00 -1.592777e-01 -3.877791e-03 6.795650e+00 1.726807e+01 -4.048435e-01 -9.856363e-03 1.727282e+01 -> Electronic dipole moment: 17 6.794242e+00 -1.605611e-01 -3.874669e-03 6.796140e+00 1.726924e+01 -4.081057e-01 -9.848428e-03 1.727407e+01 -> Electronic dipole moment: 18 6.792766e+00 -1.572907e-01 -3.892279e-03 6.794588e+00 1.726549e+01 -3.997932e-01 -9.893188e-03 1.727012e+01 -> Electronic dipole moment: 19 6.794505e+00 -1.616558e-01 -3.866433e-03 6.796429e+00 1.726991e+01 -4.108882e-01 -9.827494e-03 1.727480e+01 -> Electronic dipole moment: 20 6.605913e+00 9.721382e-02 -9.952549e-03 6.606636e+00 1.679056e+01 2.470929e-01 -2.529686e-02 1.679240e+01 -> Electronic dipole moment: 21 6.923740e+00 -5.796091e-01 -2.113588e-03 6.947959e+00 1.759840e+01 -1.473220e+00 -5.372207e-03 1.765995e+01 -> Electronic dipole moment: 22 6.652087e+00 -1.302725e-01 -9.645090e-03 6.653370e+00 1.690792e+01 -3.311199e-01 -2.451538e-02 1.691118e+01 -> Electronic dipole moment: 23 6.588820e+00 -6.535699e-01 -4.117504e-03 6.621157e+00 1.674711e+01 -1.661209e+00 -1.046565e-02 1.682931e+01 -> Electronic dipole moment: 24 6.774619e+00 -1.863344e-01 -4.220476e-03 6.777183e+00 1.721937e+01 -4.736149e-01 -1.072738e-02 1.722588e+01 -> Electronic dipole moment: 25 6.485310e+00 7.710877e-01 2.536593e-03 6.530990e+00 1.648402e+01 1.959910e+00 6.447378e-03 1.660012e+01 -> Electronic dipole moment: 26 6.356530e+00 -1.658749e-01 -1.901936e-02 6.358722e+00 1.615669e+01 -4.216121e-01 -4.834240e-02 1.616226e+01 -> Electronic dipole moment: 27 6.697254e+00 -1.919857e-01 -6.386881e-03 6.700009e+00 1.702273e+01 -4.879792e-01 -1.623384e-02 1.702973e+01 -> Electronic dipole moment: 28 6.738918e+00 -1.788470e-01 -4.877515e-03 6.741292e+00 1.712862e+01 -4.545838e-01 -1.239741e-02 1.713466e+01 -> Electronic dipole moment: 29 5.762616e+00 -5.170991e-01 -2.744059e-02 5.785835e+00 1.464711e+01 -1.314335e+00 -6.974705e-02 1.470613e+01 -> Electronic dipole moment: 30 6.781501e+00 -1.607274e-01 -4.133171e-03 6.783406e+00 1.723686e+01 -4.085284e-01 -1.050548e-02 1.724170e+01 -> Electronic dipole moment: 31 6.782855e+00 -1.601790e-01 -4.105577e-03 6.784747e+00 1.724030e+01 -4.071346e-01 -1.043534e-02 1.724511e+01 -> Electronic dipole moment: 32 6.096532e+00 -6.455298e-01 -2.450249e-03 6.130613e+00 1.549584e+01 -1.640773e+00 -6.227913e-03 1.558247e+01 -> Electronic dipole moment: 33 5.962186e+00 7.495763e-01 3.736865e-03 6.009121e+00 1.515437e+01 1.905233e+00 9.498166e-03 1.527367e+01 -> Electronic dipole moment: 34 5.406874e+00 -5.742965e-01 -2.956578e-02 5.437368e+00 1.374291e+01 -1.459716e+00 -7.514873e-02 1.382041e+01 -> Electronic dipole moment: 35 5.413969e+00 -5.744711e-01 -2.913810e-02 5.444440e+00 1.376094e+01 -1.460160e+00 -7.406169e-02 1.383839e+01 -> Electronic dipole moment: 36 5.811555e+00 -6.652433e-01 -8.761191e-04 5.849506e+00 1.477150e+01 -1.690880e+00 -2.226873e-03 1.486796e+01 -> Electronic dipole moment: 37 5.818734e+00 -6.672590e-01 2.023404e-04 5.856868e+00 1.478975e+01 -1.696004e+00 5.142980e-04 1.488668e+01 -> Electronic dipole moment: 38 5.679475e+00 8.248472e-01 6.240909e-03 5.739063e+00 1.443579e+01 2.096553e+00 1.586281e-02 1.458725e+01 -> Electronic dipole moment: 39 5.687895e+00 8.251892e-01 6.646276e-03 5.747446e+00 1.445719e+01 2.097422e+00 1.689315e-02 1.460855e+01 -> Electronic dipole moment: 40 6.124687e+00 -5.442353e-01 -2.731702e-02 6.148880e+00 1.556740e+01 -1.383308e+00 -6.943296e-02 1.562890e+01 -> Electronic dipole moment: 41 6.453224e+00 -6.586969e-01 -8.657239e-04 6.486755e+00 1.640246e+01 -1.674241e+00 -2.200451e-03 1.648769e+01 -> Electronic dipole moment: 42 6.332648e+00 7.448719e-01 5.115816e-03 6.376307e+00 1.609599e+01 1.893276e+00 1.300311e-02 1.620696e+01 -> Electronic dipole moment: 43 7.446186e+00 -1.632275e-01 3.157516e-03 7.447976e+00 1.892632e+01 -4.148831e-01 8.025607e-03 1.893087e+01 -> Electronic dipole moment: 44 7.508238e+00 -1.745819e-01 -7.557187e-03 7.510272e+00 1.908404e+01 -4.437431e-01 -1.920846e-02 1.908921e+01 -> Electronic dipole moment: 45 7.507329e+00 -1.755370e-01 -2.229636e-03 7.509382e+00 1.908173e+01 -4.461707e-01 -5.667171e-03 1.908695e+01 -> Electronic dipole moment: 46 5.395096e+00 -3.209915e-01 -4.723558e-02 5.404843e+00 1.371297e+01 -8.158793e-01 -1.200609e-01 1.373774e+01 -> Electronic dipole moment: 47 5.757048e+00 -5.828268e-01 -2.968563e-02 5.786551e+00 1.463296e+01 -1.481398e+00 -7.545336e-02 1.470795e+01 -> Electronic dipole moment: 48 6.162041e+00 -6.773992e-01 -7.051503e-04 6.199163e+00 1.566235e+01 -1.721777e+00 -1.792314e-03 1.575670e+01 -> Electronic dipole moment: 49 6.032721e+00 8.142625e-01 6.030031e-03 6.087428e+00 1.533365e+01 2.069649e+00 1.532681e-02 1.547270e+01 +> Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 +> Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 +> Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 +> Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 +> Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 +> Electronic dipole moment: 5 7.930080e+00 -1.891230e-01 -1.059848e-02 7.932342e+00 2.015626e+01 -4.807027e-01 -2.693865e-02 2.016201e+01 +> Electronic dipole moment: 6 7.924257e+00 -1.897939e-01 -6.674756e-03 7.926533e+00 2.014146e+01 -4.824081e-01 -1.696554e-02 2.014724e+01 +> Electronic dipole moment: 7 6.791911e+00 -1.570326e-01 -3.900801e-03 6.793728e+00 1.726332e+01 -3.991372e-01 -9.914848e-03 1.726794e+01 +> Electronic dipole moment: 8 6.797986e+00 -1.574158e-01 -3.898000e-03 6.799810e+00 1.727876e+01 -4.001112e-01 -9.907731e-03 1.728340e+01 +> Electronic dipole moment: 9 6.787641e+00 -1.598569e-01 -4.107426e-03 6.789524e+00 1.725246e+01 -4.063158e-01 -1.044004e-02 1.725725e+01 +> Electronic dipole moment: 10 6.794286e+00 -1.570943e-01 -3.920111e-03 6.796103e+00 1.726936e+01 -3.992939e-01 -9.963930e-03 1.727397e+01 +> Electronic dipole moment: 11 6.794559e+00 -1.571083e-01 -3.906007e-03 6.796376e+00 1.727005e+01 -3.993294e-01 -9.928082e-03 1.727467e+01 +> Electronic dipole moment: 12 6.757510e+00 -1.649145e-01 -5.489430e-03 6.759524e+00 1.717588e+01 -4.191709e-01 -1.395274e-02 1.718100e+01 +> Electronic dipole moment: 13 6.672399e+00 -5.185931e-01 -2.559266e-02 6.692570e+00 1.695955e+01 -1.318132e+00 -6.505008e-02 1.701082e+01 +> Electronic dipole moment: 14 6.790575e+00 -1.595492e-01 -4.062921e-03 6.792450e+00 1.725992e+01 -4.055336e-01 -1.032692e-02 1.726469e+01 +> Electronic dipole moment: 15 6.789376e+00 -1.658835e-01 -4.542331e-03 6.791403e+00 1.725688e+01 -4.216339e-01 -1.154546e-02 1.726203e+01 +> Electronic dipole moment: 16 6.793782e+00 -1.592774e-01 -3.889493e-03 6.795650e+00 1.726807e+01 -4.048429e-01 -9.886106e-03 1.727282e+01 +> Electronic dipole moment: 17 6.794243e+00 -1.605622e-01 -3.886400e-03 6.796141e+00 1.726925e+01 -4.081085e-01 -9.878245e-03 1.727407e+01 +> Electronic dipole moment: 18 6.792766e+00 -1.572896e-01 -3.903964e-03 6.794587e+00 1.726549e+01 -3.997904e-01 -9.922889e-03 1.727012e+01 +> Electronic dipole moment: 19 6.794507e+00 -1.616566e-01 -3.878143e-03 6.796430e+00 1.726992e+01 -4.108901e-01 -9.857257e-03 1.727481e+01 +> Electronic dipole moment: 20 6.606066e+00 9.687833e-02 -9.956702e-03 6.606784e+00 1.679095e+01 2.462402e-01 -2.530742e-02 1.679277e+01 +> Electronic dipole moment: 21 6.923581e+00 -5.792666e-01 -2.134128e-03 6.947771e+00 1.759799e+01 -1.472349e+00 -5.424415e-03 1.765948e+01 +> Electronic dipole moment: 22 6.652087e+00 -1.302719e-01 -9.656435e-03 6.653370e+00 1.690792e+01 -3.311182e-01 -2.454422e-02 1.691118e+01 +> Electronic dipole moment: 23 6.588820e+00 -6.535679e-01 -4.139498e-03 6.621156e+00 1.674711e+01 -1.661204e+00 -1.052156e-02 1.682930e+01 +> Electronic dipole moment: 24 6.774621e+00 -1.863316e-01 -4.232958e-03 6.777184e+00 1.721937e+01 -4.736078e-01 -1.075911e-02 1.722589e+01 +> Electronic dipole moment: 25 6.485309e+00 7.710868e-01 2.535594e-03 6.530989e+00 1.648401e+01 1.959908e+00 6.444838e-03 1.660012e+01 +> Electronic dipole moment: 26 6.356522e+00 -1.658751e-01 -1.903534e-02 6.358715e+00 1.615667e+01 -4.216126e-01 -4.838301e-02 1.616224e+01 +> Electronic dipole moment: 27 6.697255e+00 -1.919856e-01 -6.398824e-03 6.700009e+00 1.702273e+01 -4.879789e-01 -1.626419e-02 1.702973e+01 +> Electronic dipole moment: 28 6.738918e+00 -1.788469e-01 -4.890166e-03 6.741292e+00 1.712862e+01 -4.545836e-01 -1.242956e-02 1.713466e+01 +> Electronic dipole moment: 29 5.762617e+00 -5.171001e-01 -2.745475e-02 5.785836e+00 1.464711e+01 -1.314338e+00 -6.978303e-02 1.470613e+01 +> Electronic dipole moment: 30 6.781502e+00 -1.607267e-01 -4.144851e-03 6.783408e+00 1.723686e+01 -4.085265e-01 -1.053516e-02 1.724171e+01 +> Electronic dipole moment: 31 6.782854e+00 -1.601793e-01 -4.117316e-03 6.784746e+00 1.724030e+01 -4.071353e-01 -1.046517e-02 1.724511e+01 +> Electronic dipole moment: 32 6.096532e+00 -6.455288e-01 -2.468482e-03 6.130613e+00 1.549584e+01 -1.640771e+00 -6.274256e-03 1.558247e+01 +> Electronic dipole moment: 33 5.962186e+00 7.495756e-01 3.739054e-03 6.009122e+00 1.515437e+01 1.905231e+00 9.503730e-03 1.527367e+01 +> Electronic dipole moment: 34 5.406874e+00 -5.742967e-01 -2.957977e-02 5.437369e+00 1.374291e+01 -1.459717e+00 -7.518430e-02 1.382042e+01 +> Electronic dipole moment: 35 5.413969e+00 -5.744712e-01 -2.915204e-02 5.444441e+00 1.376094e+01 -1.460160e+00 -7.409710e-02 1.383839e+01 +> Electronic dipole moment: 36 5.811555e+00 -6.652413e-01 -8.939009e-04 5.849506e+00 1.477150e+01 -1.690875e+00 -2.272070e-03 1.486796e+01 +> Electronic dipole moment: 37 5.818734e+00 -6.672570e-01 1.845645e-04 5.856868e+00 1.478975e+01 -1.695999e+00 4.691163e-04 1.488668e+01 +> Electronic dipole moment: 38 5.679475e+00 8.248467e-01 6.244922e-03 5.739063e+00 1.443579e+01 2.096552e+00 1.587301e-02 1.458725e+01 +> Electronic dipole moment: 39 5.687895e+00 8.251889e-01 6.650335e-03 5.747446e+00 1.445719e+01 2.097421e+00 1.690347e-02 1.460855e+01 +> Electronic dipole moment: 40 6.124688e+00 -5.442352e-01 -2.733086e-02 6.148881e+00 1.556741e+01 -1.383308e+00 -6.946814e-02 1.562890e+01 +> Electronic dipole moment: 41 6.453224e+00 -6.586950e-01 -8.834977e-04 6.486754e+00 1.640246e+01 -1.674236e+00 -2.245628e-03 1.648769e+01 +> Electronic dipole moment: 42 6.332648e+00 7.448720e-01 5.118691e-03 6.376307e+00 1.609599e+01 1.893276e+00 1.301042e-02 1.620696e+01 +> Electronic dipole moment: 43 7.446187e+00 -1.632279e-01 3.148157e-03 7.447976e+00 1.892632e+01 -4.148841e-01 8.001818e-03 1.893087e+01 +> Electronic dipole moment: 44 7.508238e+00 -1.745822e-01 -7.570626e-03 7.510271e+00 1.908404e+01 -4.437437e-01 -1.924262e-02 1.908921e+01 +> Electronic dipole moment: 45 7.507329e+00 -1.755362e-01 -2.241115e-03 7.509382e+00 1.908173e+01 -4.461686e-01 -5.696347e-03 1.908695e+01 +> Electronic dipole moment: 46 5.395095e+00 -3.209922e-01 -4.727680e-02 5.404843e+00 1.371297e+01 -8.158809e-01 -1.201657e-01 1.373774e+01 +> Electronic dipole moment: 47 5.757049e+00 -5.828269e-01 -2.969967e-02 5.786551e+00 1.463296e+01 -1.481398e+00 -7.548904e-02 1.470795e+01 +> Electronic dipole moment: 48 6.162041e+00 -6.773973e-01 -7.230367e-04 6.199162e+00 1.566235e+01 -1.721772e+00 -1.837776e-03 1.575670e+01 +> Electronic dipole moment: 49 6.032721e+00 8.142622e-01 6.033972e-03 6.087428e+00 1.533365e+01 2.069648e+00 1.533683e-02 1.547270e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00 @@ -76866,55 +76933,55 @@ < Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00 < Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02 < Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 -> Transition dipole moment: 0 -> 1 -1.502806e-03 2.552312e-05 -1.473305e-06 1.503023e-03 -3.819752e-03 6.487331e-05 -3.744769e-06 3.820305e-03 -> Transition dipole moment: 0 -> 2 -3.334451e-02 5.208095e-04 -2.593897e-04 3.334959e-02 -8.475332e-02 1.323766e-03 -6.593031e-04 8.476622e-02 -> Transition dipole moment: 0 -> 3 -9.937410e-03 -9.370362e-05 -4.216000e-03 1.079516e-02 -2.525838e-02 -2.381709e-04 -1.071601e-02 2.743857e-02 -> Transition dipole moment: 0 -> 4 -1.105008e+00 1.935702e-02 -4.562581e-03 1.105187e+00 -2.808650e+00 4.920066e-02 -1.159693e-02 2.809105e+00 -> Transition dipole moment: 0 -> 5 4.483084e-02 -8.466241e-02 -1.307540e-01 1.620930e-01 1.139487e-01 -2.151904e-01 -3.323435e-01 4.119993e-01 -> Transition dipole moment: 0 -> 6 3.905198e-02 -1.350938e-01 7.531046e-02 1.595213e-01 9.926026e-02 -3.433743e-01 1.914201e-01 4.054629e-01 -> Transition dipole moment: 0 -> 7 -2.618671e-02 5.591911e-04 -1.287362e-03 2.622430e-02 -6.655999e-02 1.421322e-03 -3.272148e-03 6.665553e-02 -> Transition dipole moment: 0 -> 8 -1.012638e-01 9.668457e-04 8.304017e-04 1.012718e-01 -2.573869e-01 2.457477e-03 2.110671e-03 2.574073e-01 -> Transition dipole moment: 0 -> 9 3.538786e-02 1.327360e-04 -9.681754e-04 3.540135e-02 8.994698e-02 3.373812e-04 -2.460857e-03 8.998127e-02 -> Transition dipole moment: 0 -> 10 1.189022e-03 -2.088343e-03 -9.135463e-03 9.446250e-03 3.022193e-03 -5.308040e-03 -2.322004e-02 2.400998e-02 -> Transition dipole moment: 0 -> 11 4.621591e-03 -7.315367e-03 2.687873e-03 9.060815e-03 1.174691e-02 -1.859381e-02 6.831893e-03 2.303030e-02 -> Transition dipole moment: 0 -> 12 -1.910539e-03 -2.408580e-03 -4.536313e-02 4.546719e-02 -4.856106e-03 -6.122001e-03 -1.153016e-01 1.155661e-01 -> Transition dipole moment: 0 -> 13 1.313259e-01 6.614352e-01 -2.675570e-02 6.748770e-01 3.337973e-01 1.681201e+00 -6.800622e-02 1.715367e+00 -> Transition dipole moment: 0 -> 14 3.276835e-03 6.306132e-02 -6.414607e-03 6.347137e-02 8.328885e-03 1.602859e-01 -1.630431e-02 1.613282e-01 -> Transition dipole moment: 0 -> 15 -5.584149e-03 1.354545e-01 -2.934881e-03 1.356013e-01 -1.419349e-02 3.442911e-01 -7.459724e-03 3.446642e-01 -> Transition dipole moment: 0 -> 16 1.963534e-02 -8.167114e-03 1.991552e-02 2.913548e-02 4.990806e-02 -2.075874e-02 5.062022e-02 7.405502e-02 -> Transition dipole moment: 0 -> 17 -2.822410e-02 7.734591e-03 2.689154e-02 3.974391e-02 -7.173852e-02 1.965937e-02 6.835148e-02 1.010190e-01 -> Transition dipole moment: 0 -> 18 9.928694e-03 -3.265285e-03 6.935183e-03 1.254344e-02 2.523623e-02 -8.299529e-03 1.762748e-02 3.188224e-02 -> Transition dipole moment: 0 -> 19 1.180897e-02 -5.379449e-03 2.482971e-02 2.801615e-02 3.001541e-02 -1.367320e-02 6.311083e-02 7.120996e-02 -> Transition dipole moment: 0 -> 20 -1.277741e-01 2.570076e-01 -8.390814e-02 2.990313e-01 -3.247694e-01 6.532484e-01 -2.132733e-01 7.600619e-01 -> Transition dipole moment: 0 -> 21 -6.346195e-02 8.199989e-02 2.595280e-01 2.794748e-01 -1.613042e-01 2.084230e-01 6.596544e-01 7.103542e-01 -> Transition dipole moment: 0 -> 22 4.412360e-01 -1.092838e-01 -8.503850e-03 4.546477e-01 1.121510e+00 -2.777718e-01 -2.161464e-02 1.155599e+00 -> Transition dipole moment: 0 -> 23 -2.875059e-03 -2.019650e-03 1.390710e-01 1.391154e-01 -7.307672e-03 -5.133440e-03 3.534833e-01 3.535961e-01 -> Transition dipole moment: 0 -> 24 -2.142550e-02 4.632834e-03 5.285014e-02 5.721584e-02 -5.445819e-02 1.177549e-02 1.343317e-01 1.454282e-01 -> Transition dipole moment: 0 -> 25 1.268427e-02 -8.750296e-02 -4.829498e-03 8.854932e-02 3.224021e-02 -2.224104e-01 -1.227536e-02 2.250700e-01 -> Transition dipole moment: 0 -> 26 2.963888e-01 -1.222367e-01 -9.766800e-03 3.207546e-01 7.533454e-01 -3.106947e-01 -2.482474e-02 8.152771e-01 -> Transition dipole moment: 0 -> 27 6.534709e-02 1.952520e-02 1.924978e-03 6.822889e-02 1.660958e-01 4.962811e-02 4.892806e-03 1.734206e-01 -> Transition dipole moment: 0 -> 28 4.234746e-03 -3.198097e-03 -8.192277e-02 8.209447e-02 1.076365e-02 -8.128753e-03 -2.082270e-01 2.086634e-01 -> Transition dipole moment: 0 -> 29 3.166246e-01 -1.195703e-02 4.824321e-03 3.168870e-01 8.047796e-01 -3.039175e-02 1.226220e-02 8.054466e-01 -> Transition dipole moment: 0 -> 30 3.515832e-02 -4.003185e-03 -5.114078e-03 3.575314e-02 8.936355e-02 -1.017508e-02 -1.299869e-02 9.087543e-02 -> Transition dipole moment: 0 -> 31 3.260504e-02 -2.578619e-03 6.445207e-03 3.333585e-02 8.287377e-02 -6.554198e-03 1.638209e-02 8.473130e-02 -> Transition dipole moment: 0 -> 32 -6.223624e-03 1.551213e-04 8.174556e-02 8.198228e-02 -1.581888e-02 3.942792e-04 2.077765e-01 2.083782e-01 -> Transition dipole moment: 0 -> 33 6.765972e-02 -7.035446e-02 -5.523501e-04 9.761093e-02 1.719739e-01 -1.788232e-01 -1.403934e-03 2.481023e-01 -> Transition dipole moment: 0 -> 34 -5.467849e-04 5.182962e-03 -1.221746e-01 1.222857e-01 -1.389789e-03 1.317378e-02 -3.105369e-01 3.108193e-01 -> Transition dipole moment: 0 -> 35 1.899483e-02 3.769834e-02 2.249490e-02 4.783292e-02 4.828004e-02 9.581964e-02 5.717634e-02 1.215792e-01 -> Transition dipole moment: 0 -> 36 -6.965208e-02 -2.874186e-02 4.432672e-03 7.547950e-02 -1.770380e-01 -7.305453e-02 1.126673e-02 1.918498e-01 -> Transition dipole moment: 0 -> 37 1.873295e-02 6.850954e-03 1.492407e-02 2.491158e-02 4.761442e-02 1.741339e-02 3.793320e-02 6.331894e-02 -> Transition dipole moment: 0 -> 38 -7.189746e-03 3.206547e-03 4.330439e-03 8.984826e-03 -1.827452e-02 8.150232e-03 1.100688e-02 2.283715e-02 -> Transition dipole moment: 0 -> 39 -3.138731e-02 1.849566e-02 -1.523777e-04 3.643180e-02 -7.977860e-02 4.701129e-02 -3.873055e-04 9.260041e-02 -> Transition dipole moment: 0 -> 40 -6.744114e-01 -5.139957e-02 7.174894e-03 6.764053e-01 -1.714183e+00 -1.306447e-01 1.823676e-02 1.719251e+00 -> Transition dipole moment: 0 -> 41 1.832928e-02 -1.430985e-03 -2.069529e-01 2.077679e-01 4.658839e-02 -3.637203e-03 -5.260218e-01 5.280934e-01 -> Transition dipole moment: 0 -> 42 -2.404209e-01 3.051837e-01 -8.447939e-04 3.885100e-01 -6.110890e-01 7.756997e-01 -2.147252e-03 9.874940e-01 -> Transition dipole moment: 0 -> 43 3.943800e-01 -1.934540e-02 -5.420960e-03 3.948914e-01 1.002414e+00 -4.917111e-02 -1.377871e-02 1.003714e+00 -> Transition dipole moment: 0 -> 44 -3.837297e-03 2.742656e-02 1.475907e-01 1.501665e-01 -9.753438e-03 6.971138e-02 3.751383e-01 3.816852e-01 -> Transition dipole moment: 0 -> 45 -9.077160e-03 1.480237e-01 -3.749972e-02 1.529694e-01 -2.307184e-02 3.762388e-01 -9.531480e-02 3.888096e-01 -> Transition dipole moment: 0 -> 46 1.400084e-02 1.515732e-02 5.042806e-01 5.047026e-01 3.558660e-02 3.852607e-02 1.281754e+00 1.282826e+00 -> Transition dipole moment: 0 -> 47 -4.301713e-01 -3.887733e-02 2.779684e-03 4.319334e-01 -1.093386e+00 -9.881633e-02 7.065253e-03 1.097865e+00 -> Transition dipole moment: 0 -> 48 1.146996e-02 -8.812662e-04 -1.484081e-01 1.488532e-01 2.915374e-02 -2.239956e-03 -3.772157e-01 3.783473e-01 -> Transition dipole moment: 0 -> 49 -1.227464e-01 2.086075e-01 -2.434895e-03 2.420531e-01 -3.119902e-01 5.302276e-01 -6.188887e-03 6.152378e-01 +> Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 +> Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 +> Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 +> Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 +> Transition dipole moment: 0 -> 5 4.483902e-02 -8.466985e-02 -1.307499e-01 1.620958e-01 1.139695e-01 -2.152093e-01 -3.323332e-01 4.120066e-01 +> Transition dipole moment: 0 -> 6 3.903898e-02 -1.350888e-01 7.531733e-02 1.595171e-01 9.922720e-02 -3.433615e-01 1.914376e-01 4.054522e-01 +> Transition dipole moment: 0 -> 7 -2.619196e-02 5.593094e-04 -1.286886e-03 2.622952e-02 -6.657333e-02 1.421623e-03 -3.270939e-03 6.666880e-02 +> Transition dipole moment: 0 -> 8 -1.012628e-01 9.669419e-04 8.312971e-04 1.012708e-01 -2.573844e-01 2.457722e-03 2.112947e-03 2.574048e-01 +> Transition dipole moment: 0 -> 9 3.538781e-02 1.331586e-04 -9.692499e-04 3.540133e-02 8.994686e-02 3.384556e-04 -2.463588e-03 8.998122e-02 +> Transition dipole moment: 0 -> 10 1.189268e-03 -2.088828e-03 -9.135175e-03 9.446109e-03 3.022818e-03 -5.309274e-03 -2.321930e-02 2.400962e-02 +> Transition dipole moment: 0 -> 11 4.621859e-03 -7.315352e-03 2.688813e-03 9.061217e-03 1.174759e-02 -1.859377e-02 6.834281e-03 2.303132e-02 +> Transition dipole moment: 0 -> 12 -1.910454e-03 -2.406816e-03 -4.536288e-02 4.546684e-02 -4.855890e-03 -6.117518e-03 -1.153010e-01 1.155652e-01 +> Transition dipole moment: 0 -> 13 1.313269e-01 6.614352e-01 -2.674962e-02 6.748769e-01 3.337997e-01 1.681201e+00 -6.799078e-02 1.715366e+00 +> Transition dipole moment: 0 -> 14 3.278741e-03 6.305715e-02 -6.413779e-03 6.346724e-02 8.333730e-03 1.602753e-01 -1.630220e-02 1.613177e-01 +> Transition dipole moment: 0 -> 15 -5.584799e-03 1.354557e-01 -2.933079e-03 1.356025e-01 -1.419514e-02 3.442942e-01 -7.455146e-03 3.446673e-01 +> Transition dipole moment: 0 -> 16 1.963599e-02 -8.169084e-03 1.991577e-02 2.913665e-02 4.990973e-02 -2.076375e-02 5.062085e-02 7.405798e-02 +> Transition dipole moment: 0 -> 17 -2.821949e-02 7.729981e-03 2.689341e-02 3.974100e-02 -7.172680e-02 1.964766e-02 6.835623e-02 1.010116e-01 +> Transition dipole moment: 0 -> 18 9.937907e-03 -3.268924e-03 6.929706e-03 1.254865e-02 2.525964e-02 -8.308778e-03 1.761356e-02 3.189550e-02 +> Transition dipole moment: 0 -> 19 1.181040e-02 -5.385248e-03 2.483362e-02 2.802134e-02 3.001904e-02 -1.368794e-02 6.312079e-02 7.122315e-02 +> Transition dipole moment: 0 -> 20 -1.277356e-01 2.569606e-01 -8.408305e-02 2.990235e-01 -3.246717e-01 6.531287e-01 -2.137178e-01 7.600422e-01 +> Transition dipole moment: 0 -> 21 -6.355879e-02 8.217968e-02 2.594707e-01 2.794965e-01 -1.615504e-01 2.088799e-01 6.595090e-01 7.104093e-01 +> Transition dipole moment: 0 -> 22 4.412361e-01 -1.092845e-01 -8.511369e-03 4.546481e-01 1.121511e+00 -2.777735e-01 -2.163375e-02 1.155600e+00 +> Transition dipole moment: 0 -> 23 -2.884456e-03 -2.022512e-03 1.390714e-01 1.391161e-01 -7.331558e-03 -5.140714e-03 3.534844e-01 3.535978e-01 +> Transition dipole moment: 0 -> 24 -2.142720e-02 4.633888e-03 5.284870e-02 5.721523e-02 -5.446251e-02 1.177817e-02 1.343280e-01 1.454266e-01 +> Transition dipole moment: 0 -> 25 1.268474e-02 -8.750290e-02 -4.827815e-03 8.854924e-02 3.224140e-02 -2.224102e-01 -1.227108e-02 2.250698e-01 +> Transition dipole moment: 0 -> 26 2.963871e-01 -1.222370e-01 -9.776204e-03 3.207535e-01 7.533411e-01 -3.106956e-01 -2.484864e-02 8.152742e-01 +> Transition dipole moment: 0 -> 27 6.534698e-02 1.952530e-02 1.925534e-03 6.822883e-02 1.660955e-01 4.962838e-02 4.894220e-03 1.734204e-01 +> Transition dipole moment: 0 -> 28 4.233647e-03 -3.196707e-03 -8.192265e-02 8.209423e-02 1.076086e-02 -8.125221e-03 -2.082266e-01 2.086628e-01 +> Transition dipole moment: 0 -> 29 3.166241e-01 -1.195730e-02 4.823888e-03 3.168865e-01 8.047784e-01 -3.039244e-02 1.226110e-02 8.054454e-01 +> Transition dipole moment: 0 -> 30 3.515519e-02 -4.002841e-03 -5.114254e-03 3.575005e-02 8.935561e-02 -1.017421e-02 -1.299914e-02 9.086758e-02 +> Transition dipole moment: 0 -> 31 3.260748e-02 -2.578835e-03 6.445121e-03 3.333823e-02 8.287995e-02 -6.554745e-03 1.638187e-02 8.473734e-02 +> Transition dipole moment: 0 -> 32 -6.226524e-03 1.579065e-04 8.174553e-02 8.198248e-02 -1.582625e-02 4.013584e-04 2.077765e-01 2.083787e-01 +> Transition dipole moment: 0 -> 33 6.765979e-02 -7.035456e-02 -5.502847e-04 9.761103e-02 1.719741e-01 -1.788235e-01 -1.398684e-03 2.481025e-01 +> Transition dipole moment: 0 -> 34 -5.475345e-04 5.183175e-03 -1.221745e-01 1.222856e-01 -1.391694e-03 1.317432e-02 -3.105366e-01 3.108190e-01 +> Transition dipole moment: 0 -> 35 1.899485e-02 3.769822e-02 2.249490e-02 4.783284e-02 4.828010e-02 9.581934e-02 5.717634e-02 1.215790e-01 +> Transition dipole moment: 0 -> 36 -6.965185e-02 -2.874203e-02 4.433104e-03 7.547938e-02 -1.770374e-01 -7.305498e-02 1.126783e-02 1.918495e-01 +> Transition dipole moment: 0 -> 37 1.873343e-02 6.850172e-03 1.492389e-02 2.491162e-02 4.761564e-02 1.741140e-02 3.793276e-02 6.331904e-02 +> Transition dipole moment: 0 -> 38 -7.191949e-03 3.206337e-03 4.330456e-03 8.986522e-03 -1.828012e-02 8.149698e-03 1.100692e-02 2.284147e-02 +> Transition dipole moment: 0 -> 39 -3.138693e-02 1.849571e-02 -1.520138e-04 3.643150e-02 -7.977765e-02 4.701140e-02 -3.863807e-04 9.259965e-02 +> Transition dipole moment: 0 -> 40 -6.744110e-01 -5.139958e-02 7.179120e-03 6.764050e-01 -1.714182e+00 -1.306447e-01 1.824751e-02 1.719250e+00 +> Transition dipole moment: 0 -> 41 1.834364e-02 -1.438883e-03 -2.069529e-01 2.077692e-01 4.662490e-02 -3.657277e-03 -5.260219e-01 5.280969e-01 +> Transition dipole moment: 0 -> 42 -2.404207e-01 3.051839e-01 -8.485817e-04 3.885100e-01 -6.110886e-01 7.757001e-01 -2.156880e-03 9.874941e-01 +> Transition dipole moment: 0 -> 43 3.943799e-01 -1.934486e-02 -5.428908e-03 3.948913e-01 1.002414e+00 -4.916974e-02 -1.379891e-02 1.003714e+00 +> Transition dipole moment: 0 -> 44 -3.838150e-03 2.743361e-02 1.475894e-01 1.501664e-01 -9.755605e-03 6.972930e-02 3.751348e-01 3.816851e-01 +> Transition dipole moment: 0 -> 45 -9.075865e-03 1.480214e-01 -3.750829e-02 1.529692e-01 -2.306855e-02 3.762330e-01 -9.533657e-02 3.888091e-01 +> Transition dipole moment: 0 -> 46 1.401735e-02 1.515256e-02 5.042805e-01 5.047028e-01 3.562855e-02 3.851398e-02 1.281754e+00 1.282827e+00 +> Transition dipole moment: 0 -> 47 -4.301710e-01 -3.887729e-02 2.781503e-03 4.319331e-01 -1.093386e+00 -9.881623e-02 7.069878e-03 1.097865e+00 +> Transition dipole moment: 0 -> 48 1.147691e-02 -8.866034e-04 -1.484080e-01 1.488538e-01 2.917140e-02 -2.253522e-03 -3.772156e-01 3.783486e-01 +> Transition dipole moment: 0 -> 49 -1.227464e-01 2.086076e-01 -2.437840e-03 2.420532e-01 -3.119903e-01 5.302277e-01 -6.196373e-03 6.152380e-01 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 @@ -76922,9 +76989,9 @@ < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159956e-07 -3.156427e-06 -> (inc. core rep.): 3.782289e+00 1.029221e+02 -> Total: 3.801031e+00 1.034321e+02 -> Error: 1.489508e-02 4.053191e-01 +> (inc. core rep.): 3.782288e+00 1.029221e+02 +> Total: 3.801030e+00 1.034321e+02 +> Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 @@ -76933,14 +77000,14 @@ < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07 -> Atom coordinates: 0 C -1.078858e-05 3.782622e-02 -1.192796e-06 -5.709069e-06 2.001677e-02 -6.312005e-07 +> Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 -> Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873051e-03 -3.516602e-01 1.043129e+00 9.911759e-04 +> Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 -> Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.329328e-06 1.861284e+00 -1.043296e+00 -2.820159e-06 +> Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02 @@ -76951,14 +77018,14 @@ < Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03 < Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03 < Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04 -> Atom momenta: 0 C -8.896194e-04 2.688797e-03 -9.988467e-05 -7.412637e-02 2.240404e-01 -8.322759e-03 -> Atom momenta: 1 C 1.922872e-02 -1.066760e-03 -1.805521e-05 1.602208e+00 -8.888635e-02 -1.504426e-03 -> Atom momenta: 2 H -2.228438e-02 2.721085e-02 -1.181334e-04 -1.856817e+00 2.267308e+00 -9.843311e-03 -> Atom momenta: 3 H -2.291080e-02 -1.440400e-02 -2.124371e-02 -1.909012e+00 -1.200195e+00 -1.770104e+00 -> Atom momenta: 4 H -2.330283e-02 -1.488601e-02 2.124809e-02 -1.941678e+00 -1.240358e+00 1.770469e+00 -> Atom momenta: 5 H 1.683574e-02 2.160240e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 -> Atom momenta: 6 H 1.609499e-02 2.174760e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 -> Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.802025e-05 1.435516e+00 -3.573991e+00 -3.167988e-03 +> Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 +> Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 +> Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 +> Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 +> Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 +> Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 +> Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 +> Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 @@ -76975,15 +77042,15 @@ < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 -> Energy of MO: 2 occ -2.769617e+00 -7.536570e+01 +> Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 -> Energy of MO: 4 occ -2.673369e+00 -7.274666e+01 +> Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 -> Energy of MO: 8 unocc -2.450482e+00 -6.668153e+01 +> Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 -> Energy of MO: 10 unocc -2.396637e+00 -6.521634e+01 +> Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 @@ -76992,11 +77059,11 @@ < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 -> Total Dipole moment(SCF): 6.777501e+00 -1.690879e-01 -1.807618e-02 6.779634e+00 1.722669e+01 -4.297786e-01 -4.594507e-02 1.723212e+01 +> Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 -> Electronic Dipole moment(SCF): 6.808235e+00 -1.574829e-01 -3.951442e-03 6.810058e+00 1.730481e+01 -4.002816e-01 -1.004357e-02 1.730944e+01 +> Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 -> Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412473e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590150e-02 9.089196e-02 +> Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 @@ -77062,52 +77129,52 @@ < Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11) < Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12) < Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13) -> Excitation energies: 1 -5.219239e-02 -1.420239e+00 1.322979e-03 (6 -> 7) -> Excitation energies: 2 -3.360618e-02 -9.144781e-01 3.009679e-02 (6 -> 7) -> Excitation energies: 3 -1.967418e-02 -5.353659e-01 3.112877e-02 (6 -> 8) -> Excitation energies: 4 2.669215e-02 7.263361e-01 9.777908e-01 (6 -> 7) -> Excitation energies: 5 5.917375e-02 1.610213e+00 9.246982e-01 (6 -> 8) -> Excitation energies: 6 6.027941e-02 1.640299e+00 9.250495e-01 (6 -> 9) -> Excitation energies: 7 9.536640e-02 2.595073e+00 2.006335e-02 (6 -> 7) -> Excitation energies: 8 9.804977e-02 2.668091e+00 7.596218e-02 (6 -> 7) +> Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) +> Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) +> Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) +> Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) +> Excitation energies: 5 5.917376e-02 1.610213e+00 9.246982e-01 (6 -> 8) +> Excitation energies: 6 6.027940e-02 1.640299e+00 9.250494e-01 (6 -> 9) +> Excitation energies: 7 9.536640e-02 2.595073e+00 2.006294e-02 (6 -> 7) +> Excitation energies: 8 9.804977e-02 2.668091e+00 7.596223e-02 (6 -> 7) > Excitation energies: 9 1.585925e-01 4.315557e+00 8.468299e-02 (6 -> 11) -> Excitation energies: 10 2.086879e-01 5.678731e+00 4.840095e-02 (6 -> 8) -> Excitation energies: 11 2.102140e-01 5.720260e+00 4.993471e-02 (6 -> 9) +> Excitation energies: 10 2.086879e-01 5.678731e+00 4.840096e-02 (6 -> 8) +> Excitation energies: 11 2.102140e-01 5.720259e+00 4.993473e-02 (6 -> 9) > Excitation energies: 12 2.127977e-01 5.790567e+00 1.848982e-01 (6 -> 10) -> Excitation energies: 13 2.677153e-01 7.284963e+00 9.278846e-01 (5 -> 11) -> Excitation energies: 14 2.797601e-01 7.612721e+00 8.312426e-02 (5 -> 11) -> Excitation energies: 15 2.827582e-01 7.694303e+00 1.682676e-01 (5 -> 11) -> Excitation energies: 16 3.159514e-01 8.597545e+00 6.281405e-02 (5 -> 12) -> Excitation energies: 17 3.178192e-01 8.648370e+00 7.904726e-02 (5 -> 12) -> Excitation energies: 18 3.178710e-01 8.649780e+00 2.780108e-02 (5 -> 9) -> Excitation energies: 19 3.197425e-01 8.700706e+00 8.408461e-02 (5 -> 12) -> Excitation energies: 20 3.221729e-01 8.766841e+00 6.538734e-01 (5 -> 13) -> Excitation energies: 21 3.230569e-01 8.790897e+00 8.986361e-01 (5 -> 12) +> Excitation energies: 13 2.677153e-01 7.284964e+00 9.278849e-01 (5 -> 11) +> Excitation energies: 14 2.797601e-01 7.612721e+00 8.311822e-02 (5 -> 11) +> Excitation energies: 15 2.827582e-01 7.694303e+00 1.682694e-01 (5 -> 11) +> Excitation energies: 16 3.159515e-01 8.597546e+00 6.281300e-02 (5 -> 12) +> Excitation energies: 17 3.178192e-01 8.648369e+00 7.905880e-02 (5 -> 12) +> Excitation energies: 18 3.178711e-01 8.649781e+00 2.780312e-02 (5 -> 9) +> Excitation energies: 19 3.197425e-01 8.700705e+00 8.408441e-02 (5 -> 12) +> Excitation energies: 20 3.221729e-01 8.766840e+00 6.538660e-01 (5 -> 13) +> Excitation energies: 21 3.230569e-01 8.790897e+00 8.986274e-01 (5 -> 12) > Excitation energies: 22 3.483888e-01 9.480217e+00 4.787917e-01 (6 -> 11) -> Excitation energies: 23 3.682948e-01 1.002189e+01 9.039119e-01 (6 -> 12) -> Excitation energies: 24 3.697412e-01 1.006125e+01 1.516781e-01 (6 -> 12) -> Excitation energies: 25 3.868011e-01 1.052548e+01 8.868993e-01 (6 -> 13) +> Excitation energies: 23 3.682948e-01 1.002189e+01 9.039125e-01 (6 -> 12) +> Excitation energies: 24 3.697412e-01 1.006125e+01 1.516742e-01 (6 -> 12) +> Excitation energies: 25 3.868012e-01 1.052548e+01 8.868994e-01 (6 -> 13) > Excitation energies: 26 4.211465e-01 1.146007e+01 5.980432e-01 (6 -> 11) > Excitation energies: 27 5.117674e-01 1.392601e+01 2.721989e-01 (4 -> 11) > Excitation energies: 28 5.553491e-01 1.511194e+01 1.443793e-01 (4 -> 10) -> Excitation energies: 29 5.782108e-01 1.573404e+01 9.247985e-01 (4 -> 11) -> Excitation energies: 30 5.853904e-01 1.592941e+01 9.415989e-02 (4 -> 11) -> Excitation energies: 31 5.863062e-01 1.595433e+01 8.733383e-02 (4 -> 11) +> Excitation energies: 29 5.782108e-01 1.573404e+01 9.247986e-01 (4 -> 11) +> Excitation energies: 30 5.853904e-01 1.592941e+01 9.415791e-02 (4 -> 11) +> Excitation energies: 31 5.863062e-01 1.595433e+01 8.733469e-02 (4 -> 11) > Excitation energies: 32 6.194697e-01 1.685676e+01 9.253592e-01 (4 -> 12) > Excitation energies: 33 6.364223e-01 1.731807e+01 9.280719e-01 (4 -> 13) -> Excitation energies: 34 7.144438e-01 1.944116e+01 7.526500e-01 (3 -> 11) -> Excitation energies: 35 7.197727e-01 1.958617e+01 7.515007e-01 (2 -> 11) -> Excitation energies: 36 7.845859e-01 2.134984e+01 8.049950e-01 (3 -> 12) -> Excitation energies: 37 7.881764e-01 2.144754e+01 8.039404e-01 (2 -> 12) -> Excitation energies: 38 8.018467e-01 2.181953e+01 7.466036e-01 (3 -> 13) -> Excitation energies: 39 8.074610e-01 2.197231e+01 7.452798e-01 (2 -> 13) +> Excitation energies: 34 7.144438e-01 1.944116e+01 7.526460e-01 (3 -> 11) +> Excitation energies: 35 7.197727e-01 1.958617e+01 7.514964e-01 (2 -> 11) +> Excitation energies: 36 7.845859e-01 2.134984e+01 8.049888e-01 (3 -> 12) +> Excitation energies: 37 7.881764e-01 2.144754e+01 8.039340e-01 (2 -> 12) +> Excitation energies: 38 8.018467e-01 2.181953e+01 7.465996e-01 (3 -> 13) +> Excitation energies: 39 8.074610e-01 2.197231e+01 7.452757e-01 (2 -> 13) > Excitation energies: 40 9.004872e-01 2.450370e+01 9.453264e-01 (1 -> 11) > Excitation energies: 41 9.351362e-01 2.544655e+01 9.471638e-01 (1 -> 12) -> Excitation energies: 42 9.529033e-01 2.593002e+01 9.349077e-01 (1 -> 13) +> Excitation energies: 42 9.529033e-01 2.593003e+01 9.349078e-01 (1 -> 13) > Excitation energies: 43 1.005953e+00 2.737360e+01 9.732348e-01 (0 -> 7) -> Excitation energies: 44 1.050332e+00 2.858122e+01 9.928558e-01 (0 -> 8) +> Excitation energies: 44 1.050332e+00 2.858121e+01 9.928558e-01 (0 -> 8) > Excitation energies: 45 1.052035e+00 2.862757e+01 9.951283e-01 (0 -> 9) -> Excitation energies: 46 1.076051e+00 2.928106e+01 9.835957e-01 (0 -> 10) +> Excitation energies: 46 1.076051e+00 2.928106e+01 9.835958e-01 (0 -> 10) > Excitation energies: 47 1.423546e+00 3.873697e+01 9.857510e-01 (0 -> 11) > Excitation energies: 48 1.481352e+00 4.030997e+01 9.790578e-01 (0 -> 12) > Excitation energies: 49 1.499715e+00 4.080964e+01 9.779593e-01 (0 -> 13) @@ -77161,56 +77228,56 @@ < Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01 < Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01 < Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01 -> Total dipole moment: 0 6.777501e+00 -1.690879e-01 -1.807618e-02 6.779634e+00 1.722669e+01 -4.297786e-01 -4.594507e-02 1.723212e+01 -> Total dipole moment: 1 6.777503e+00 -1.690879e-01 -1.807617e-02 6.779636e+00 1.722670e+01 -4.297787e-01 -4.594505e-02 1.723212e+01 -> Total dipole moment: 2 6.778537e+00 -1.691009e-01 -1.807215e-02 6.780670e+00 1.722933e+01 -4.298116e-01 -4.593485e-02 1.723475e+01 -> Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808304e-02 6.780861e+00 1.722981e+01 -4.298618e-01 -4.596251e-02 1.723523e+01 -> Total dipole moment: 4 7.867012e+00 -1.827355e-01 -1.381436e-02 7.869146e+00 1.999595e+01 -4.644675e-01 -3.511260e-02 2.000138e+01 -> Total dipole moment: 5 7.918222e+00 -2.012859e-01 -2.477226e-02 7.920819e+00 2.012612e+01 -5.116177e-01 -6.296482e-02 2.013272e+01 -> Total dipole moment: 6 7.912066e+00 -2.018868e-01 -2.089308e-02 7.914668e+00 2.011047e+01 -5.131451e-01 -5.310493e-02 2.011708e+01 -> Total dipole moment: 7 6.777985e+00 -1.691165e-01 -1.807662e-02 6.780119e+00 1.722792e+01 -4.298514e-01 -4.594620e-02 1.723335e+01 -> Total dipole moment: 8 6.784051e+00 -1.695057e-01 -1.807475e-02 6.786193e+00 1.724334e+01 -4.308405e-01 -4.594143e-02 1.724879e+01 -> Total dipole moment: 9 6.773741e+00 -1.719340e-01 -1.828550e-02 6.775947e+00 1.721713e+01 -4.370128e-01 -4.647711e-02 1.722274e+01 -> Total dipole moment: 10 6.780477e+00 -1.691771e-01 -1.809525e-02 6.782611e+00 1.723426e+01 -4.300054e-01 -4.599355e-02 1.723968e+01 -> Total dipole moment: 11 6.780705e+00 -1.691953e-01 -1.808203e-02 6.782839e+00 1.723484e+01 -4.300518e-01 -4.595994e-02 1.724026e+01 -> Total dipole moment: 12 6.742783e+00 -1.771571e-01 -1.971013e-02 6.745139e+00 1.713845e+01 -4.502886e-01 -5.009815e-02 1.714444e+01 -> Total dipole moment: 13 6.653750e+00 -5.312453e-01 -4.017211e-02 6.675044e+00 1.691215e+01 -1.350291e+00 -1.021073e-01 1.696627e+01 -> Total dipole moment: 14 6.776510e+00 -1.717990e-01 -1.825275e-02 6.778711e+00 1.722417e+01 -4.366696e-01 -4.639388e-02 1.722977e+01 -> Total dipole moment: 15 6.774928e+00 -1.785507e-01 -1.877024e-02 6.777306e+00 1.722015e+01 -4.538308e-01 -4.770919e-02 1.722620e+01 -> Total dipole moment: 16 6.779647e+00 -1.710897e-01 -1.806719e-02 6.781830e+00 1.723215e+01 -4.348667e-01 -4.592223e-02 1.723769e+01 -> Total dipole moment: 17 6.779904e+00 -1.721657e-01 -1.806934e-02 6.782114e+00 1.723280e+01 -4.376016e-01 -4.592770e-02 1.723842e+01 -> Total dipole moment: 18 6.778752e+00 -1.694046e-01 -1.808196e-02 6.780893e+00 1.722987e+01 -4.305836e-01 -4.595977e-02 1.723531e+01 -> Total dipole moment: 19 6.780082e+00 -1.730133e-01 -1.806243e-02 6.782313e+00 1.723325e+01 -4.397559e-01 -4.591014e-02 1.723892e+01 -> Total dipole moment: 20 6.575948e+00 9.822068e-02 -2.458478e-02 6.576727e+00 1.671440e+01 2.496521e-01 -6.248829e-02 1.671638e+01 -> Total dipole moment: 21 6.914557e+00 -6.150854e-01 -1.592629e-02 6.941879e+00 1.757505e+01 -1.563392e+00 -4.048060e-02 1.764450e+01 -> Total dipole moment: 22 6.638914e+00 -1.367713e-01 -2.380119e-02 6.640366e+00 1.687444e+01 -3.476381e-01 -6.049659e-02 1.687813e+01 -> Total dipole moment: 23 6.568051e+00 -6.828485e-01 -1.809738e-02 6.603477e+00 1.669432e+01 -1.735628e+00 -4.599897e-02 1.678437e+01 -> Total dipole moment: 24 6.767162e+00 -1.835008e-01 -1.840452e-02 6.769674e+00 1.720041e+01 -4.664127e-01 -4.677963e-02 1.720680e+01 -> Total dipole moment: 25 6.470406e+00 7.627804e-01 -1.135220e-02 6.515222e+00 1.644613e+01 1.938795e+00 -2.885441e-02 1.656004e+01 -> Total dipole moment: 26 6.340793e+00 -1.766013e-01 -3.334518e-02 6.343340e+00 1.611669e+01 -4.488758e-01 -8.475501e-02 1.612316e+01 -> Total dipole moment: 27 6.684690e+00 -2.036803e-01 -2.059355e-02 6.687824e+00 1.699079e+01 -5.177037e-01 -5.234359e-02 1.699876e+01 -> Total dipole moment: 28 6.725146e+00 -1.908533e-01 -1.906590e-02 6.727881e+00 1.709362e+01 -4.851007e-01 -4.846070e-02 1.710057e+01 -> Total dipole moment: 29 5.747623e+00 -5.312222e-01 -4.210956e-02 5.772273e+00 1.460900e+01 -1.350233e+00 -1.070318e-01 1.467166e+01 -> Total dipole moment: 30 6.766911e+00 -1.730701e-01 -1.833967e-02 6.769148e+00 1.719977e+01 -4.399004e-01 -4.661479e-02 1.720546e+01 -> Total dipole moment: 31 6.768606e+00 -1.723838e-01 -1.830468e-02 6.770825e+00 1.720408e+01 -4.381559e-01 -4.652587e-02 1.720973e+01 -> Total dipole moment: 32 6.083522e+00 -6.598362e-01 -1.645641e-02 6.119223e+00 1.546277e+01 -1.677137e+00 -4.182802e-02 1.555352e+01 -> Total dipole moment: 33 5.949316e+00 7.409507e-01 -1.017214e-02 5.995288e+00 1.512166e+01 1.883309e+00 -2.585500e-02 1.523850e+01 -> Total dipole moment: 34 5.387022e+00 -5.883272e-01 -4.428893e-02 5.419234e+00 1.369245e+01 -1.495379e+00 -1.125713e-01 1.377432e+01 -> Total dipole moment: 35 5.394094e+00 -5.884964e-01 -4.385720e-02 5.426279e+00 1.371042e+01 -1.495809e+00 -1.114739e-01 1.379223e+01 -> Total dipole moment: 36 5.793101e+00 -6.795541e-01 -1.484630e-02 5.832841e+00 1.472460e+01 -1.727255e+00 -3.773554e-02 1.482561e+01 -> Total dipole moment: 37 5.800280e+00 -6.815521e-01 -1.376940e-02 5.840201e+00 1.474284e+01 -1.732333e+00 -3.499832e-02 1.484431e+01 -> Total dipole moment: 38 5.661052e+00 8.166579e-01 -7.629738e-03 5.719658e+00 1.438896e+01 2.075738e+00 -1.939286e-02 1.453792e+01 -> Total dipole moment: 39 5.669442e+00 8.170062e-01 -7.218433e-03 5.728012e+00 1.441029e+01 2.076623e+00 -1.834743e-02 1.455916e+01 -> Total dipole moment: 40 6.104986e+00 -5.581699e-01 -4.199541e-02 6.130593e+00 1.551733e+01 -1.418727e+00 -1.067417e-01 1.558242e+01 -> Total dipole moment: 41 6.434865e+00 -6.728250e-01 -1.484666e-02 6.469961e+00 1.635580e+01 -1.710151e+00 -3.773645e-02 1.644500e+01 -> Total dipole moment: 42 6.314754e+00 7.366702e-01 -8.766052e-03 6.357584e+00 1.605051e+01 1.872429e+00 -2.228109e-02 1.615937e+01 -> Total dipole moment: 43 7.434911e+00 -1.753511e-01 -1.106656e-02 7.436987e+00 1.889766e+01 -4.456981e-01 -2.812840e-02 1.890294e+01 -> Total dipole moment: 44 7.493603e+00 -1.866626e-01 -2.175315e-02 7.495959e+00 1.904684e+01 -4.744491e-01 -5.529100e-02 1.905283e+01 -> Total dipole moment: 45 7.491947e+00 -1.875392e-01 -1.642340e-02 7.494312e+00 1.904263e+01 -4.766771e-01 -4.174413e-02 1.904864e+01 -> Total dipole moment: 46 5.381330e+00 -3.328391e-01 -6.155077e-02 5.391965e+00 1.367798e+01 -8.459927e-01 -1.564465e-01 1.370501e+01 -> Total dipole moment: 47 5.737588e+00 -5.968736e-01 -4.440701e-02 5.768721e+00 1.458350e+01 -1.517102e+00 -1.128714e-01 1.466263e+01 -> Total dipole moment: 48 6.144011e+00 -6.916987e-01 -1.467615e-02 6.182842e+00 1.561652e+01 -1.758123e+00 -3.730306e-02 1.571522e+01 -> Total dipole moment: 49 6.014692e+00 8.060736e-01 -7.838406e-03 6.068471e+00 1.528783e+01 2.048835e+00 -1.992324e-02 1.542452e+01 +> Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 +> Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 +> Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 +> Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 +> Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 +> Total dipole moment: 5 7.918222e+00 -2.012857e-01 -2.477403e-02 7.920819e+00 2.012612e+01 -5.116174e-01 -6.296932e-02 2.013272e+01 +> Total dipole moment: 6 7.912066e+00 -2.018867e-01 -2.089486e-02 7.914668e+00 2.011047e+01 -5.131449e-01 -5.310944e-02 2.011708e+01 +> Total dipole moment: 7 6.777985e+00 -1.691165e-01 -1.807782e-02 6.780119e+00 1.722792e+01 -4.298513e-01 -4.594924e-02 1.723335e+01 +> Total dipole moment: 8 6.784052e+00 -1.695056e-01 -1.807594e-02 6.786193e+00 1.724334e+01 -4.308404e-01 -4.594447e-02 1.724879e+01 +> Total dipole moment: 9 6.773741e+00 -1.719340e-01 -1.828665e-02 6.775947e+00 1.721714e+01 -4.370127e-01 -4.648003e-02 1.722274e+01 +> Total dipole moment: 10 6.780477e+00 -1.691770e-01 -1.809645e-02 6.782611e+00 1.723426e+01 -4.300053e-01 -4.599660e-02 1.723968e+01 +> Total dipole moment: 11 6.780705e+00 -1.691953e-01 -1.808323e-02 6.782839e+00 1.723484e+01 -4.300516e-01 -4.596298e-02 1.724026e+01 +> Total dipole moment: 12 6.742784e+00 -1.771571e-01 -1.971137e-02 6.745139e+00 1.713845e+01 -4.502884e-01 -5.010132e-02 1.714444e+01 +> Total dipole moment: 13 6.653749e+00 -5.312457e-01 -4.016683e-02 6.675044e+00 1.691215e+01 -1.350292e+00 -1.020939e-01 1.696627e+01 +> Total dipole moment: 14 6.776510e+00 -1.717986e-01 -1.825387e-02 6.778712e+00 1.722417e+01 -4.366686e-01 -4.639673e-02 1.722977e+01 +> Total dipole moment: 15 6.774928e+00 -1.785509e-01 -1.877124e-02 6.777306e+00 1.722015e+01 -4.538312e-01 -4.771173e-02 1.722620e+01 +> Total dipole moment: 16 6.779647e+00 -1.710895e-01 -1.806843e-02 6.781830e+00 1.723215e+01 -4.348663e-01 -4.592537e-02 1.723769e+01 +> Total dipole moment: 17 6.779905e+00 -1.721669e-01 -1.807058e-02 6.782115e+00 1.723280e+01 -4.376047e-01 -4.593085e-02 1.723842e+01 +> Total dipole moment: 18 6.778752e+00 -1.694034e-01 -1.808317e-02 6.780892e+00 1.722987e+01 -4.305807e-01 -4.596285e-02 1.723531e+01 +> Total dipole moment: 19 6.780082e+00 -1.730132e-01 -1.806370e-02 6.782314e+00 1.723325e+01 -4.397557e-01 -4.591334e-02 1.723892e+01 +> Total dipole moment: 20 6.575954e+00 9.820373e-02 -2.458377e-02 6.576733e+00 1.671441e+01 2.496090e-01 -6.248573e-02 1.671639e+01 +> Total dipole moment: 21 6.914550e+00 -6.150682e-01 -1.593530e-02 6.941871e+00 1.757504e+01 -1.563348e+00 -4.050349e-02 1.764448e+01 +> Total dipole moment: 22 6.638914e+00 -1.367712e-01 -2.380071e-02 6.640366e+00 1.687444e+01 -3.476379e-01 -6.049537e-02 1.687813e+01 +> Total dipole moment: 23 6.568051e+00 -6.828493e-01 -1.810762e-02 6.603477e+00 1.669432e+01 -1.735630e+00 -4.602500e-02 1.678437e+01 +> Total dipole moment: 24 6.767162e+00 -1.835001e-01 -1.840595e-02 6.769674e+00 1.720041e+01 -4.664107e-01 -4.678326e-02 1.720680e+01 +> Total dipole moment: 25 6.470405e+00 7.627810e-01 -1.135394e-02 6.515221e+00 1.644613e+01 1.938796e+00 -2.885883e-02 1.656004e+01 +> Total dipole moment: 26 6.340790e+00 -1.766015e-01 -3.334389e-02 6.343336e+00 1.611668e+01 -4.488762e-01 -8.475174e-02 1.612316e+01 +> Total dipole moment: 27 6.684690e+00 -2.036803e-01 -2.059407e-02 6.687824e+00 1.699079e+01 -5.177037e-01 -5.234492e-02 1.699876e+01 +> Total dipole moment: 28 6.725147e+00 -1.908532e-01 -1.906741e-02 6.727881e+00 1.709362e+01 -4.851006e-01 -4.846452e-02 1.710057e+01 +> Total dipole moment: 29 5.747623e+00 -5.312226e-01 -4.210444e-02 5.772273e+00 1.460900e+01 -1.350233e+00 -1.070188e-01 1.467166e+01 +> Total dipole moment: 30 6.766911e+00 -1.730699e-01 -1.834079e-02 6.769149e+00 1.719978e+01 -4.398999e-01 -4.661766e-02 1.720546e+01 +> Total dipole moment: 31 6.768606e+00 -1.723838e-01 -1.830583e-02 6.770825e+00 1.720408e+01 -4.381559e-01 -4.652878e-02 1.720972e+01 +> Total dipole moment: 32 6.083522e+00 -6.598363e-01 -1.646604e-02 6.119223e+00 1.546277e+01 -1.677137e+00 -4.185252e-02 1.555352e+01 +> Total dipole moment: 33 5.949316e+00 7.409511e-01 -1.017358e-02 5.995288e+00 1.512166e+01 1.883310e+00 -2.585866e-02 1.523850e+01 +> Total dipole moment: 34 5.387022e+00 -5.883275e-01 -4.428263e-02 5.419233e+00 1.369245e+01 -1.495380e+00 -1.125552e-01 1.377432e+01 +> Total dipole moment: 35 5.394095e+00 -5.884966e-01 -4.385092e-02 5.426279e+00 1.371042e+01 -1.495810e+00 -1.114579e-01 1.379223e+01 +> Total dipole moment: 36 5.793101e+00 -6.795540e-01 -1.485639e-02 5.832841e+00 1.472460e+01 -1.727254e+00 -3.776118e-02 1.482561e+01 +> Total dipole moment: 37 5.800280e+00 -6.815521e-01 -1.377958e-02 5.840202e+00 1.474284e+01 -1.732333e+00 -3.502420e-02 1.484431e+01 +> Total dipole moment: 38 5.661051e+00 8.166584e-01 -7.631072e-03 5.719658e+00 1.438896e+01 2.075739e+00 -1.939626e-02 1.453792e+01 +> Total dipole moment: 39 5.669442e+00 8.170067e-01 -7.219806e-03 5.728012e+00 1.441029e+01 2.076624e+00 -1.835092e-02 1.455916e+01 +> Total dipole moment: 40 6.104986e+00 -5.581701e-01 -4.198977e-02 6.130593e+00 1.551733e+01 -1.418727e+00 -1.067274e-01 1.558242e+01 +> Total dipole moment: 41 6.434865e+00 -6.728251e-01 -1.485648e-02 6.469961e+00 1.635580e+01 -1.710151e+00 -3.776140e-02 1.644500e+01 +> Total dipole moment: 42 6.314754e+00 7.366708e-01 -8.767301e-03 6.357584e+00 1.605051e+01 1.872431e+00 -2.228426e-02 1.615937e+01 +> Total dipole moment: 43 7.434911e+00 -1.753510e-01 -1.106739e-02 7.436987e+00 1.889766e+01 -4.456980e-01 -2.813050e-02 1.890294e+01 +> Total dipole moment: 44 7.493603e+00 -1.866626e-01 -2.175438e-02 7.495959e+00 1.904684e+01 -4.744490e-01 -5.529412e-02 1.905283e+01 +> Total dipole moment: 45 7.491947e+00 -1.875392e-01 -1.642463e-02 7.494312e+00 1.904263e+01 -4.766771e-01 -4.174726e-02 1.904864e+01 +> Total dipole moment: 46 5.381330e+00 -3.328391e-01 -6.155184e-02 5.391965e+00 1.367798e+01 -8.459927e-01 -1.564492e-01 1.370501e+01 +> Total dipole moment: 47 5.737588e+00 -5.968739e-01 -4.440073e-02 5.768721e+00 1.458350e+01 -1.517102e+00 -1.128554e-01 1.466263e+01 +> Total dipole moment: 48 6.144011e+00 -6.916986e-01 -1.468632e-02 6.182842e+00 1.561652e+01 -1.758123e+00 -3.732891e-02 1.571522e+01 +> Total dipole moment: 49 6.014692e+00 8.060741e-01 -7.839761e-03 6.068471e+00 1.528783e+01 2.048836e+00 -1.992669e-02 1.542452e+01 < Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02 @@ -77261,56 +77328,56 @@ < Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01 < Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01 < Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01 -> Electronic dipole moment: 0 6.808235e+00 -1.574829e-01 -3.951442e-03 6.810058e+00 1.730481e+01 -4.002816e-01 -1.004357e-02 1.730944e+01 -> Electronic dipole moment: 1 6.808237e+00 -1.574829e-01 -3.951435e-03 6.810060e+00 1.730482e+01 -4.002816e-01 -1.004355e-02 1.730945e+01 -> Electronic dipole moment: 2 6.809271e+00 -1.574959e-01 -3.947421e-03 6.811093e+00 1.730744e+01 -4.003146e-01 -1.003334e-02 1.731208e+01 -> Electronic dipole moment: 3 6.809461e+00 -1.575156e-01 -3.958307e-03 6.811284e+00 1.730793e+01 -4.003648e-01 -1.006101e-02 1.731256e+01 -> Electronic dipole moment: 4 7.897745e+00 -1.711305e-01 3.103770e-04 7.899599e+00 2.007407e+01 -4.349704e-01 7.888997e-04 2.007878e+01 -> Electronic dipole moment: 5 7.948956e+00 -1.896808e-01 -1.064753e-02 7.951226e+00 2.020423e+01 -4.821207e-01 -2.706332e-02 2.021000e+01 -> Electronic dipole moment: 6 7.942799e+00 -1.902818e-01 -6.768347e-03 7.945081e+00 2.018859e+01 -4.836481e-01 -1.720342e-02 2.019439e+01 -> Electronic dipole moment: 7 6.808719e+00 -1.575115e-01 -3.951887e-03 6.810542e+00 1.730604e+01 -4.003544e-01 -1.004470e-02 1.731067e+01 -> Electronic dipole moment: 8 6.814785e+00 -1.579006e-01 -3.950013e-03 6.816616e+00 1.732146e+01 -4.013435e-01 -1.003993e-02 1.732611e+01 -> Electronic dipole moment: 9 6.804474e+00 -1.603290e-01 -4.160763e-03 6.806364e+00 1.729525e+01 -4.075158e-01 -1.057561e-02 1.730006e+01 -> Electronic dipole moment: 10 6.811211e+00 -1.575721e-01 -3.970519e-03 6.813034e+00 1.731237e+01 -4.005084e-01 -1.009205e-02 1.731701e+01 -> Electronic dipole moment: 11 6.811438e+00 -1.575903e-01 -3.957292e-03 6.813262e+00 1.731295e+01 -4.005547e-01 -1.005844e-02 1.731759e+01 -> Electronic dipole moment: 12 6.773517e+00 -1.655521e-01 -5.585392e-03 6.775542e+00 1.721657e+01 -4.207915e-01 -1.419665e-02 1.722171e+01 -> Electronic dipole moment: 13 6.684483e+00 -5.196403e-01 -2.604737e-02 6.704701e+00 1.699027e+01 -1.320794e+00 -6.620583e-02 1.704165e+01 -> Electronic dipole moment: 14 6.807243e+00 -1.601940e-01 -4.128019e-03 6.809129e+00 1.730229e+01 -4.071726e-01 -1.049238e-02 1.730708e+01 -> Electronic dipole moment: 15 6.805661e+00 -1.669457e-01 -4.645501e-03 6.807710e+00 1.729827e+01 -4.243338e-01 -1.180769e-02 1.730348e+01 -> Electronic dipole moment: 16 6.810381e+00 -1.594847e-01 -3.942458e-03 6.812249e+00 1.731027e+01 -4.053696e-01 -1.002073e-02 1.731501e+01 -> Electronic dipole moment: 17 6.810638e+00 -1.605606e-01 -3.944609e-03 6.812532e+00 1.731092e+01 -4.081045e-01 -1.002620e-02 1.731573e+01 -> Electronic dipole moment: 18 6.809486e+00 -1.577996e-01 -3.957228e-03 6.811315e+00 1.730799e+01 -4.010866e-01 -1.005827e-02 1.731264e+01 -> Electronic dipole moment: 19 6.810816e+00 -1.614082e-01 -3.937700e-03 6.812730e+00 1.731137e+01 -4.102589e-01 -1.000864e-02 1.731623e+01 -> Electronic dipole moment: 20 6.606682e+00 1.098257e-01 -1.046004e-02 6.607603e+00 1.679251e+01 2.791492e-01 -2.658679e-02 1.679485e+01 -> Electronic dipole moment: 21 6.945291e+00 -6.034804e-01 -1.801555e-03 6.971460e+00 1.765317e+01 -1.533895e+00 -4.579097e-03 1.771969e+01 -> Electronic dipole moment: 22 6.669648e+00 -1.251663e-01 -9.676452e-03 6.670829e+00 1.695256e+01 -3.181411e-01 -2.459509e-02 1.695556e+01 -> Electronic dipole moment: 23 6.598785e+00 -6.712435e-01 -3.972649e-03 6.632839e+00 1.677244e+01 -1.706131e+00 -1.009747e-02 1.685900e+01 -> Electronic dipole moment: 24 6.797895e+00 -1.718958e-01 -4.279786e-03 6.800070e+00 1.727853e+01 -4.369157e-01 -1.087813e-02 1.728406e+01 -> Electronic dipole moment: 25 6.501139e+00 7.743854e-01 2.772537e-03 6.547098e+00 1.652425e+01 1.968292e+00 7.047088e-03 1.664107e+01 -> Electronic dipole moment: 26 6.371527e+00 -1.649963e-01 -1.922045e-02 6.373692e+00 1.619481e+01 -4.193788e-01 -4.885351e-02 1.620031e+01 -> Electronic dipole moment: 27 6.715424e+00 -1.920752e-01 -6.468816e-03 6.718173e+00 1.706891e+01 -4.882067e-01 -1.644209e-02 1.707590e+01 -> Electronic dipole moment: 28 6.755880e+00 -1.792482e-01 -4.941169e-03 6.758260e+00 1.717174e+01 -4.556037e-01 -1.255920e-02 1.717779e+01 -> Electronic dipole moment: 29 5.778357e+00 -5.196172e-01 -2.798482e-02 5.801740e+00 1.468712e+01 -1.320735e+00 -7.113034e-02 1.474656e+01 -> Electronic dipole moment: 30 6.797644e+00 -1.614651e-01 -4.214933e-03 6.799563e+00 1.727789e+01 -4.104034e-01 -1.071329e-02 1.728277e+01 -> Electronic dipole moment: 31 6.799340e+00 -1.607787e-01 -4.179946e-03 6.801242e+00 1.728220e+01 -4.086589e-01 -1.062436e-02 1.728704e+01 -> Electronic dipole moment: 32 6.114256e+00 -6.482312e-01 -2.331671e-03 6.148523e+00 1.554089e+01 -1.647640e+00 -5.926519e-03 1.562799e+01 -> Electronic dipole moment: 33 5.980050e+00 7.525557e-01 3.952598e-03 6.027218e+00 1.519977e+01 1.912806e+00 1.004650e-02 1.531966e+01 -> Electronic dipole moment: 34 5.417755e+00 -5.767222e-01 -3.016420e-02 5.448449e+00 1.377056e+01 -1.465882e+00 -7.666976e-02 1.384858e+01 -> Electronic dipole moment: 35 5.424828e+00 -5.768913e-01 -2.973247e-02 5.455497e+00 1.378854e+01 -1.466312e+00 -7.557241e-02 1.386649e+01 -> Electronic dipole moment: 36 5.823835e+00 -6.679491e-01 -7.215682e-04 5.862014e+00 1.480272e+01 -1.697758e+00 -1.834044e-03 1.489976e+01 -> Electronic dipole moment: 37 5.831014e+00 -6.699471e-01 3.553378e-04 5.869374e+00 1.482096e+01 -1.702836e+00 9.031788e-04 1.491846e+01 -> Electronic dipole moment: 38 5.691785e+00 8.282629e-01 6.494996e-03 5.751737e+00 1.446708e+01 2.105235e+00 1.650864e-02 1.461946e+01 -> Electronic dipole moment: 39 5.700175e+00 8.286112e-01 6.906301e-03 5.760091e+00 1.448840e+01 2.106120e+00 1.755407e-02 1.464069e+01 -> Electronic dipole moment: 40 6.135720e+00 -5.465649e-01 -2.787067e-02 6.160079e+00 1.559545e+01 -1.389230e+00 -7.084020e-02 1.565736e+01 -> Electronic dipole moment: 41 6.465598e+00 -6.612200e-01 -7.219243e-04 6.499321e+00 1.643392e+01 -1.680654e+00 -1.834949e-03 1.651963e+01 -> Electronic dipole moment: 42 6.345487e+00 7.482752e-01 5.358682e-03 6.389457e+00 1.612862e+01 1.901926e+00 1.362041e-02 1.624038e+01 -> Electronic dipole moment: 43 7.465645e+00 -1.637461e-01 3.058172e-03 7.467441e+00 1.897578e+01 -4.162011e-01 7.773099e-03 1.898035e+01 -> Electronic dipole moment: 44 7.524337e+00 -1.750576e-01 -7.628415e-03 7.526377e+00 1.912496e+01 -4.449521e-01 -1.938950e-02 1.913015e+01 -> Electronic dipole moment: 45 7.522681e+00 -1.759341e-01 -2.298666e-03 7.524738e+00 1.912075e+01 -4.471801e-01 -5.842626e-03 1.912598e+01 -> Electronic dipole moment: 46 5.412064e+00 -3.212340e-01 -4.742603e-02 5.421796e+00 1.375610e+01 -8.164957e-01 -1.205450e-01 1.378083e+01 -> Electronic dipole moment: 47 5.768322e+00 -5.852686e-01 -3.028228e-02 5.798016e+00 1.466161e+01 -1.487605e+00 -7.696988e-02 1.473709e+01 -> Electronic dipole moment: 48 6.174745e+00 -6.800936e-01 -5.514176e-04 6.212085e+00 1.569464e+01 -1.728626e+00 -1.401564e-03 1.578955e+01 -> Electronic dipole moment: 49 6.045426e+00 8.176786e-01 6.286328e-03 6.100476e+00 1.536594e+01 2.078332e+00 1.597826e-02 1.550587e+01 +> Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 +> Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 +> Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 +> Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 +> Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 +> Electronic dipole moment: 5 7.948956e+00 -1.896807e-01 -1.064929e-02 7.951226e+00 2.020423e+01 -4.821204e-01 -2.706780e-02 2.021000e+01 +> Electronic dipole moment: 6 7.942799e+00 -1.902817e-01 -6.770114e-03 7.945081e+00 2.018859e+01 -4.836479e-01 -1.720792e-02 2.019439e+01 +> Electronic dipole moment: 7 6.808719e+00 -1.575115e-01 -3.953074e-03 6.810542e+00 1.730604e+01 -4.003543e-01 -1.004771e-02 1.731067e+01 +> Electronic dipole moment: 8 6.814785e+00 -1.579006e-01 -3.951197e-03 6.816616e+00 1.732146e+01 -4.013433e-01 -1.004294e-02 1.732611e+01 +> Electronic dipole moment: 9 6.804475e+00 -1.603290e-01 -4.161901e-03 6.806364e+00 1.729525e+01 -4.075157e-01 -1.057850e-02 1.730006e+01 +> Electronic dipole moment: 10 6.811211e+00 -1.575720e-01 -3.971708e-03 6.813034e+00 1.731237e+01 -4.005082e-01 -1.009508e-02 1.731701e+01 +> Electronic dipole moment: 11 6.811438e+00 -1.575903e-01 -3.958481e-03 6.813262e+00 1.731295e+01 -4.005546e-01 -1.006146e-02 1.731759e+01 +> Electronic dipole moment: 12 6.773517e+00 -1.655520e-01 -5.586629e-03 6.775542e+00 1.721657e+01 -4.207914e-01 -1.419980e-02 1.722171e+01 +> Electronic dipole moment: 13 6.684483e+00 -5.196406e-01 -2.604209e-02 6.704701e+00 1.699027e+01 -1.320795e+00 -6.619240e-02 1.704165e+01 +> Electronic dipole moment: 14 6.807244e+00 -1.601936e-01 -4.129130e-03 6.809129e+00 1.730229e+01 -4.071715e-01 -1.049520e-02 1.730708e+01 +> Electronic dipole moment: 15 6.805661e+00 -1.669459e-01 -4.646491e-03 6.807710e+00 1.729827e+01 -4.243342e-01 -1.181020e-02 1.730348e+01 +> Electronic dipole moment: 16 6.810381e+00 -1.594845e-01 -3.943682e-03 6.812249e+00 1.731026e+01 -4.053693e-01 -1.002384e-02 1.731501e+01 +> Electronic dipole moment: 17 6.810639e+00 -1.605619e-01 -3.945839e-03 6.812532e+00 1.731092e+01 -4.081076e-01 -1.002932e-02 1.731573e+01 +> Electronic dipole moment: 18 6.809486e+00 -1.577984e-01 -3.958430e-03 6.811315e+00 1.730799e+01 -4.010836e-01 -1.006133e-02 1.731264e+01 +> Electronic dipole moment: 19 6.810816e+00 -1.614081e-01 -3.938951e-03 6.812730e+00 1.731137e+01 -4.102586e-01 -1.001182e-02 1.731623e+01 +> Electronic dipole moment: 20 6.606688e+00 1.098087e-01 -1.045903e-02 6.607609e+00 1.679253e+01 2.791061e-01 -2.658421e-02 1.679487e+01 +> Electronic dipole moment: 21 6.945284e+00 -6.034632e-01 -1.810552e-03 6.971452e+00 1.765316e+01 -1.533851e+00 -4.601964e-03 1.771967e+01 +> Electronic dipole moment: 22 6.669648e+00 -1.251662e-01 -9.675961e-03 6.670829e+00 1.695256e+01 -3.181408e-01 -2.459385e-02 1.695556e+01 +> Electronic dipole moment: 23 6.598785e+00 -6.712443e-01 -3.982878e-03 6.632839e+00 1.677244e+01 -1.706133e+00 -1.012347e-02 1.685900e+01 +> Electronic dipole moment: 24 6.797896e+00 -1.718950e-01 -4.281203e-03 6.800070e+00 1.727853e+01 -4.369137e-01 -1.088173e-02 1.728406e+01 +> Electronic dipole moment: 25 6.501139e+00 7.743861e-01 2.770809e-03 6.547098e+00 1.652425e+01 1.968293e+00 7.042696e-03 1.664107e+01 +> Electronic dipole moment: 26 6.371523e+00 -1.649964e-01 -1.921915e-02 6.373688e+00 1.619480e+01 -4.193792e-01 -4.885022e-02 1.620030e+01 +> Electronic dipole moment: 27 6.715424e+00 -1.920752e-01 -6.469327e-03 6.718173e+00 1.706891e+01 -4.882066e-01 -1.644339e-02 1.707590e+01 +> Electronic dipole moment: 28 6.755880e+00 -1.792482e-01 -4.942661e-03 6.758260e+00 1.717174e+01 -4.556036e-01 -1.256299e-02 1.717779e+01 +> Electronic dipole moment: 29 5.778356e+00 -5.196176e-01 -2.797970e-02 5.801740e+00 1.468712e+01 -1.320736e+00 -7.111731e-02 1.474656e+01 +> Electronic dipole moment: 30 6.797645e+00 -1.614649e-01 -4.216049e-03 6.799564e+00 1.727789e+01 -4.104028e-01 -1.071613e-02 1.728277e+01 +> Electronic dipole moment: 31 6.799340e+00 -1.607787e-01 -4.181082e-03 6.801242e+00 1.728220e+01 -4.086589e-01 -1.062725e-02 1.728704e+01 +> Electronic dipole moment: 32 6.114256e+00 -6.482313e-01 -2.341300e-03 6.148523e+00 1.554089e+01 -1.647640e+00 -5.950992e-03 1.562799e+01 +> Electronic dipole moment: 33 5.980050e+00 7.525562e-01 3.951166e-03 6.027218e+00 1.519977e+01 1.912807e+00 1.004286e-02 1.531966e+01 +> Electronic dipole moment: 34 5.417755e+00 -5.767224e-01 -3.015788e-02 5.448449e+00 1.377056e+01 -1.465883e+00 -7.665371e-02 1.384858e+01 +> Electronic dipole moment: 35 5.424828e+00 -5.768916e-01 -2.972617e-02 5.455497e+00 1.378854e+01 -1.466312e+00 -7.555641e-02 1.386649e+01 +> Electronic dipole moment: 36 5.823835e+00 -6.679490e-01 -7.316438e-04 5.862014e+00 1.480271e+01 -1.697757e+00 -1.859654e-03 1.489976e+01 +> Electronic dipole moment: 37 5.831014e+00 -6.699470e-01 3.451650e-04 5.869374e+00 1.482096e+01 -1.702836e+00 8.773220e-04 1.491846e+01 +> Electronic dipole moment: 38 5.691785e+00 8.282634e-01 6.493672e-03 5.751737e+00 1.446708e+01 2.105236e+00 1.650527e-02 1.461946e+01 +> Electronic dipole moment: 39 5.700176e+00 8.286117e-01 6.904938e-03 5.760091e+00 1.448840e+01 2.106121e+00 1.755061e-02 1.464069e+01 +> Electronic dipole moment: 40 6.135720e+00 -5.465651e-01 -2.786503e-02 6.160079e+00 1.559545e+01 -1.389230e+00 -7.082584e-02 1.565736e+01 +> Electronic dipole moment: 41 6.465598e+00 -6.612201e-01 -7.317308e-04 6.499321e+00 1.643392e+01 -1.680654e+00 -1.859875e-03 1.651963e+01 +> Electronic dipole moment: 42 6.345487e+00 7.482758e-01 5.357443e-03 6.389457e+00 1.612862e+01 1.901928e+00 1.361726e-02 1.624038e+01 +> Electronic dipole moment: 43 7.465645e+00 -1.637460e-01 3.057356e-03 7.467441e+00 1.897578e+01 -4.162010e-01 7.771026e-03 1.898035e+01 +> Electronic dipole moment: 44 7.524337e+00 -1.750575e-01 -7.629632e-03 7.526377e+00 1.912496e+01 -4.449520e-01 -1.939259e-02 1.913015e+01 +> Electronic dipole moment: 45 7.522681e+00 -1.759341e-01 -2.299887e-03 7.524738e+00 1.912075e+01 -4.471801e-01 -5.845731e-03 1.912598e+01 +> Electronic dipole moment: 46 5.412064e+00 -3.212340e-01 -4.742710e-02 5.421796e+00 1.375610e+01 -8.164956e-01 -1.205477e-01 1.378083e+01 +> Electronic dipole moment: 47 5.768322e+00 -5.852688e-01 -3.027599e-02 5.798016e+00 1.466161e+01 -1.487605e+00 -7.695391e-02 1.473709e+01 +> Electronic dipole moment: 48 6.174745e+00 -6.800936e-01 -5.615754e-04 6.212086e+00 1.569464e+01 -1.728626e+00 -1.427382e-03 1.578955e+01 +> Electronic dipole moment: 49 6.045426e+00 8.176791e-01 6.284983e-03 6.100476e+00 1.536594e+01 2.078333e+00 1.597484e-02 1.550587e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01 < Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00 @@ -77360,55 +77427,55 @@ < Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00 < Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02 < Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 -> Transition dipole moment: 0 -> 1 -1.489571e-03 2.539908e-05 -1.395191e-06 1.489788e-03 -3.786113e-03 6.455803e-05 -3.546222e-06 3.786665e-03 -> Transition dipole moment: 0 -> 2 -3.384424e-02 5.309078e-04 -2.592375e-04 3.384940e-02 -8.602349e-02 1.349433e-03 -6.589162e-04 8.603660e-02 -> Transition dipole moment: 0 -> 3 -9.797660e-03 -9.763962e-05 -4.396441e-03 1.073929e-02 -2.490317e-02 -2.481752e-04 -1.117464e-02 2.729656e-02 -> Transition dipole moment: 0 -> 4 -1.101258e+00 1.936030e-02 -4.472731e-03 1.101438e+00 -2.799120e+00 4.920897e-02 -1.136855e-02 2.799576e+00 -> Transition dipole moment: 0 -> 5 4.497452e-02 -8.499007e-02 -1.292579e-01 1.611013e-01 1.143139e-01 -2.160232e-01 -3.285409e-01 4.094787e-01 -> Transition dipole moment: 0 -> 6 3.830046e-02 -1.333632e-01 7.572861e-02 1.580743e-01 9.735008e-02 -3.389756e-01 1.924830e-01 4.017850e-01 -> Transition dipole moment: 0 -> 7 -2.633954e-02 5.680165e-04 -1.255088e-03 2.637554e-02 -6.694845e-02 1.443754e-03 -3.190116e-03 6.703996e-02 -> Transition dipole moment: 0 -> 8 -1.008767e-01 9.918792e-04 8.412083e-04 1.008851e-01 -2.564031e-01 2.521106e-03 2.138139e-03 2.564244e-01 -> Transition dipole moment: 0 -> 9 3.355732e-02 1.477130e-04 -9.686539e-04 3.357162e-02 8.529422e-02 3.754491e-04 -2.462073e-03 8.533057e-02 -> Transition dipole moment: 0 -> 10 1.220749e-03 -2.106194e-03 -8.457232e-03 8.800628e-03 3.102834e-03 -5.353413e-03 -2.149614e-02 2.236897e-02 -> Transition dipole moment: 0 -> 11 4.556768e-03 -7.376220e-03 2.454385e-03 9.010924e-03 1.158215e-02 -1.874848e-02 6.238425e-03 2.290349e-02 -> Transition dipole moment: 0 -> 12 -1.939700e-03 -2.362574e-03 -4.614931e-02 4.625044e-02 -4.930226e-03 -6.005066e-03 -1.172999e-01 1.175569e-01 -> Transition dipole moment: 0 -> 13 1.313950e-01 6.608730e-01 -2.662201e-02 6.743341e-01 3.339727e-01 1.679772e+00 -6.766641e-02 1.713987e+00 -> Transition dipole moment: 0 -> 14 3.304855e-03 6.517644e-02 -6.445364e-03 6.557769e-02 8.400104e-03 1.656620e-01 -1.638248e-02 1.666819e-01 -> Transition dipole moment: 0 -> 15 -5.460065e-03 1.391698e-01 -3.049283e-03 1.393102e-01 -1.387810e-02 3.537344e-01 -7.750506e-03 3.540914e-01 -> Transition dipole moment: 0 -> 16 1.891356e-02 -7.576671e-03 1.854297e-02 2.754941e-02 4.807348e-02 -1.925798e-02 4.713153e-02 7.002364e-02 -> Transition dipole moment: 0 -> 17 -2.713916e-02 6.785854e-03 2.466379e-02 3.729456e-02 -6.898088e-02 1.724792e-02 6.268911e-02 9.479334e-02 -> Transition dipole moment: 0 -> 18 9.475475e-03 -2.590166e-03 6.439179e-03 1.174549e-02 2.408426e-02 -6.583548e-03 1.636676e-02 2.985407e-02 -> Transition dipole moment: 0 -> 19 1.134201e-02 -3.866780e-03 2.228164e-02 2.529950e-02 2.882851e-02 -9.828376e-03 5.663429e-02 6.430492e-02 -> Transition dipole moment: 0 -> 20 -1.256480e-01 2.587296e-01 -7.405033e-02 2.970048e-01 -3.193654e-01 6.576252e-01 -1.882172e-01 7.549112e-01 -> Transition dipole moment: 0 -> 21 -5.638889e-02 7.011575e-02 2.641503e-01 2.790543e-01 -1.433263e-01 1.782165e-01 6.714033e-01 7.092855e-01 -> Transition dipole moment: 0 -> 22 4.457092e-01 -1.121418e-01 -8.645836e-03 4.596816e-01 1.132880e+00 -2.850360e-01 -2.197553e-02 1.168394e+00 -> Transition dipole moment: 0 -> 23 -4.589124e-03 -1.628156e-03 1.419257e-01 1.420092e-01 -1.166439e-02 -4.138360e-03 3.607391e-01 3.609514e-01 -> Transition dipole moment: 0 -> 24 -2.119722e-02 4.847649e-03 4.208000e-02 4.736611e-02 -5.387797e-02 1.232150e-02 1.069567e-01 1.203927e-01 -> Transition dipole moment: 0 -> 25 1.254132e-02 -8.656597e-02 -4.792188e-03 8.760089e-02 3.187686e-02 -2.200288e-01 -1.218053e-02 2.226593e-01 -> Transition dipole moment: 0 -> 26 2.983750e-01 -1.224224e-01 -9.774765e-03 3.226614e-01 7.583936e-01 -3.111668e-01 -2.484498e-02 8.201238e-01 -> Transition dipole moment: 0 -> 27 6.419176e-02 1.971886e-02 1.921425e-03 6.717966e-02 1.631592e-01 5.012035e-02 4.883775e-03 1.707537e-01 -> Transition dipole moment: 0 -> 28 4.310839e-03 -3.173056e-03 -8.208943e-02 8.226376e-02 1.095706e-02 -8.065105e-03 -2.086506e-01 2.090937e-01 -> Transition dipole moment: 0 -> 29 3.183773e-01 -1.164877e-02 4.844149e-03 3.186272e-01 8.092346e-01 -2.960822e-02 1.231260e-02 8.098696e-01 -> Transition dipole moment: 0 -> 30 3.627708e-02 -4.031210e-03 -5.176427e-03 3.686561e-02 9.220717e-02 -1.024632e-02 -1.315717e-02 9.370304e-02 -> Transition dipole moment: 0 -> 31 3.321204e-02 -2.565585e-03 6.595104e-03 3.395758e-02 8.441661e-02 -6.521068e-03 1.676309e-02 8.631158e-02 -> Transition dipole moment: 0 -> 32 -6.356641e-03 2.011850e-04 8.222905e-02 8.247463e-02 -1.615697e-02 5.113614e-04 2.090054e-01 2.096296e-01 -> Transition dipole moment: 0 -> 33 6.804025e-02 -7.078189e-02 -5.021741e-04 9.818250e-02 1.729411e-01 -1.799096e-01 -1.276399e-03 2.495551e-01 -> Transition dipole moment: 0 -> 34 -5.868361e-04 5.157872e-03 -1.219567e-01 1.220672e-01 -1.491589e-03 1.311001e-02 -3.099831e-01 3.102638e-01 -> Transition dipole moment: 0 -> 35 1.900334e-02 3.762077e-02 2.242325e-02 4.774151e-02 4.830168e-02 9.562249e-02 5.699424e-02 1.213468e-01 -> Transition dipole moment: 0 -> 36 -6.976430e-02 -2.872780e-02 4.430234e-03 7.557758e-02 -1.773232e-01 -7.301881e-02 1.126053e-02 1.920991e-01 -> Transition dipole moment: 0 -> 37 1.869841e-02 6.796657e-03 1.489360e-02 2.485245e-02 4.752662e-02 1.727538e-02 3.785576e-02 6.316864e-02 -> Transition dipole moment: 0 -> 38 -7.214482e-03 3.196098e-03 4.293830e-03 8.983361e-03 -1.833739e-02 8.123673e-03 1.091383e-02 2.283343e-02 -> Transition dipole moment: 0 -> 39 -3.134848e-02 1.847713e-02 -1.444792e-04 3.638890e-02 -7.967990e-02 4.696418e-02 -3.672297e-04 9.249138e-02 -> Transition dipole moment: 0 -> 40 -6.743065e-01 -5.170470e-02 7.142849e-03 6.763236e-01 -1.713916e+00 -1.314203e-01 1.815532e-02 1.719044e+00 -> Transition dipole moment: 0 -> 41 1.866812e-02 -1.547180e-03 -2.070690e-01 2.079146e-01 4.744963e-02 -3.932540e-03 -5.263171e-01 5.284663e-01 -> Transition dipole moment: 0 -> 42 -2.387534e-01 3.051102e-01 -9.873827e-04 3.874227e-01 -6.068506e-01 7.755129e-01 -2.509677e-03 9.847305e-01 -> Transition dipole moment: 0 -> 43 3.948805e-01 -2.012265e-02 -5.496870e-03 3.954310e-01 1.003686e+00 -5.114669e-02 -1.397165e-02 1.005086e+00 -> Transition dipole moment: 0 -> 44 -3.881317e-03 2.759950e-02 1.467415e-01 1.493649e-01 -9.865326e-03 7.015095e-02 3.729798e-01 3.796478e-01 -> Transition dipole moment: 0 -> 45 -8.914095e-03 1.478733e-01 -3.741708e-02 1.527940e-01 -2.265738e-02 3.758565e-01 -9.510475e-02 3.883637e-01 -> Transition dipole moment: 0 -> 46 1.409447e-02 1.508280e-02 5.041644e-01 5.045868e-01 3.582458e-02 3.833666e-02 1.281458e+00 1.282532e+00 -> Transition dipole moment: 0 -> 47 -4.304294e-01 -3.897145e-02 2.751086e-03 4.321988e-01 -1.094043e+00 -9.905557e-02 6.992563e-03 1.098540e+00 -> Transition dipole moment: 0 -> 48 1.164729e-02 -9.691735e-04 -1.485862e-01 1.490452e-01 2.960447e-02 -2.463394e-03 -3.776686e-01 3.788352e-01 -> Transition dipole moment: 0 -> 49 -1.227973e-01 2.086475e-01 -2.501946e-03 2.421141e-01 -3.121197e-01 5.303292e-01 -6.359313e-03 6.153927e-01 +> Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 +> Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 +> Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 +> Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 +> Transition dipole moment: 0 -> 5 4.497490e-02 -8.498901e-02 -1.292584e-01 1.611013e-01 1.143148e-01 -2.160205e-01 -3.285423e-01 4.094787e-01 +> Transition dipole moment: 0 -> 6 3.830001e-02 -1.333639e-01 7.572774e-02 1.580744e-01 9.734895e-02 -3.389773e-01 1.924808e-01 4.017851e-01 +> Transition dipole moment: 0 -> 7 -2.633899e-02 5.680086e-04 -1.255051e-03 2.637499e-02 -6.694705e-02 1.443734e-03 -3.190023e-03 6.703856e-02 +> Transition dipole moment: 0 -> 8 -1.008768e-01 9.918798e-04 8.413119e-04 1.008852e-01 -2.564033e-01 2.521108e-03 2.138402e-03 2.564246e-01 +> Transition dipole moment: 0 -> 9 3.355728e-02 1.477383e-04 -9.687800e-04 3.357159e-02 8.529411e-02 3.755133e-04 -2.462394e-03 8.533048e-02 +> Transition dipole moment: 0 -> 10 1.220695e-03 -2.106127e-03 -8.457242e-03 8.800615e-03 3.102698e-03 -5.353243e-03 -2.149617e-02 2.236894e-02 +> Transition dipole moment: 0 -> 11 4.556803e-03 -7.376230e-03 2.454461e-03 9.010971e-03 1.158224e-02 -1.874851e-02 6.238619e-03 2.290361e-02 +> Transition dipole moment: 0 -> 12 -1.939920e-03 -2.362220e-03 -4.614930e-02 4.625042e-02 -4.930785e-03 -6.004166e-03 -1.172998e-01 1.175569e-01 +> Transition dipole moment: 0 -> 13 1.313951e-01 6.608731e-01 -2.661622e-02 6.743340e-01 3.339730e-01 1.679772e+00 -6.765169e-02 1.713986e+00 +> Transition dipole moment: 0 -> 14 3.305073e-03 6.517143e-02 -6.444680e-03 6.557265e-02 8.400660e-03 1.656493e-01 -1.638075e-02 1.666691e-01 +> Transition dipole moment: 0 -> 15 -5.460125e-03 1.391713e-01 -3.048283e-03 1.393117e-01 -1.387826e-02 3.537383e-01 -7.747965e-03 3.540952e-01 +> Transition dipole moment: 0 -> 16 1.891409e-02 -7.576571e-03 1.854266e-02 2.754955e-02 4.807484e-02 -1.925773e-02 4.713074e-02 7.002397e-02 +> Transition dipole moment: 0 -> 17 -2.713510e-02 6.784933e-03 2.466705e-02 3.729360e-02 -6.897057e-02 1.724558e-02 6.269739e-02 9.479088e-02 +> Transition dipole moment: 0 -> 18 9.485695e-03 -2.592784e-03 6.430984e-03 1.174983e-02 2.411024e-02 -6.590202e-03 1.634593e-02 2.986509e-02 +> Transition dipole moment: 0 -> 19 1.134256e-02 -3.866795e-03 2.228157e-02 2.529968e-02 2.882991e-02 -9.828414e-03 5.663411e-02 6.430539e-02 +> Transition dipole moment: 0 -> 20 -1.256463e-01 2.587266e-01 -7.406221e-02 2.970045e-01 -3.193611e-01 6.576176e-01 -1.882474e-01 7.549103e-01 +> Transition dipole moment: 0 -> 21 -5.639326e-02 7.012890e-02 2.641472e-01 2.790555e-01 -1.433374e-01 1.782499e-01 6.713953e-01 7.092885e-01 +> Transition dipole moment: 0 -> 22 4.457092e-01 -1.121419e-01 -8.646036e-03 4.596817e-01 1.132880e+00 -2.850363e-01 -2.197604e-02 1.168395e+00 +> Transition dipole moment: 0 -> 23 -4.589762e-03 -1.628220e-03 1.419258e-01 1.420094e-01 -1.166601e-02 -4.138524e-03 3.607396e-01 3.609519e-01 +> Transition dipole moment: 0 -> 24 -2.119607e-02 4.847758e-03 4.207934e-02 4.736502e-02 -5.387505e-02 1.232177e-02 1.069550e-01 1.203899e-01 +> Transition dipole moment: 0 -> 25 1.254144e-02 -8.656590e-02 -4.791999e-03 8.760083e-02 3.187718e-02 -2.200286e-01 -1.218005e-02 2.226591e-01 +> Transition dipole moment: 0 -> 26 2.983739e-01 -1.224225e-01 -9.774147e-03 3.226605e-01 7.583910e-01 -3.111671e-01 -2.484341e-02 8.201213e-01 +> Transition dipole moment: 0 -> 27 6.419180e-02 1.971890e-02 1.921278e-03 6.717971e-02 1.631593e-01 5.012045e-02 4.883402e-03 1.707538e-01 +> Transition dipole moment: 0 -> 28 4.309623e-03 -3.172200e-03 -8.208943e-02 8.226367e-02 1.095397e-02 -8.062930e-03 -2.086506e-01 2.090934e-01 +> Transition dipole moment: 0 -> 29 3.183772e-01 -1.164879e-02 4.843808e-03 3.186270e-01 8.092343e-01 -2.960827e-02 1.231174e-02 8.098693e-01 +> Transition dipole moment: 0 -> 30 3.627623e-02 -4.031070e-03 -5.176472e-03 3.686476e-02 9.220501e-02 -1.024596e-02 -1.315728e-02 9.370089e-02 +> Transition dipole moment: 0 -> 31 3.321245e-02 -2.565733e-03 6.595082e-03 3.395799e-02 8.441764e-02 -6.521445e-03 1.676303e-02 8.631261e-02 +> Transition dipole moment: 0 -> 32 -6.355358e-03 2.012870e-04 8.222905e-02 8.247453e-02 -1.615371e-02 5.116206e-04 2.090054e-01 2.096294e-01 +> Transition dipole moment: 0 -> 33 6.804030e-02 -7.078189e-02 -5.018383e-04 9.818254e-02 1.729412e-01 -1.799097e-01 -1.275546e-03 2.495552e-01 +> Transition dipole moment: 0 -> 34 -5.868095e-04 5.157883e-03 -1.219569e-01 1.220674e-01 -1.491521e-03 1.311003e-02 -3.099837e-01 3.102644e-01 +> Transition dipole moment: 0 -> 35 1.900331e-02 3.762073e-02 2.242212e-02 4.774093e-02 4.830161e-02 9.562238e-02 5.699135e-02 1.213454e-01 +> Transition dipole moment: 0 -> 36 -6.976450e-02 -2.872786e-02 4.429604e-03 7.557776e-02 -1.773237e-01 -7.301896e-02 1.125893e-02 1.920995e-01 +> Transition dipole moment: 0 -> 37 1.869765e-02 6.796424e-03 1.489377e-02 2.485192e-02 4.752469e-02 1.727479e-02 3.785621e-02 6.316729e-02 +> Transition dipole moment: 0 -> 38 -7.214317e-03 3.196109e-03 4.293804e-03 8.983220e-03 -1.833697e-02 8.123699e-03 1.091376e-02 2.283307e-02 +> Transition dipole moment: 0 -> 39 -3.134850e-02 1.847712e-02 -1.444501e-04 3.638891e-02 -7.967994e-02 4.696415e-02 -3.671556e-04 9.249140e-02 +> Transition dipole moment: 0 -> 40 -6.743065e-01 -5.170480e-02 7.143202e-03 6.763236e-01 -1.713917e+00 -1.314205e-01 1.815621e-02 1.719044e+00 +> Transition dipole moment: 0 -> 41 1.866392e-02 -1.548225e-03 -2.070690e-01 2.079142e-01 4.743895e-02 -3.935195e-03 -5.263170e-01 5.284653e-01 +> Transition dipole moment: 0 -> 42 -2.387534e-01 3.051102e-01 -9.870581e-04 3.874228e-01 -6.068509e-01 7.755130e-01 -2.508852e-03 9.847307e-01 +> Transition dipole moment: 0 -> 43 3.948804e-01 -2.012261e-02 -5.497667e-03 3.954310e-01 1.003686e+00 -5.114659e-02 -1.397368e-02 1.005086e+00 +> Transition dipole moment: 0 -> 44 -3.881229e-03 2.759800e-02 1.467417e-01 1.493648e-01 -9.865101e-03 7.014714e-02 3.729803e-01 3.796476e-01 +> Transition dipole moment: 0 -> 45 -8.914081e-03 1.478737e-01 -3.741622e-02 1.527942e-01 -2.265734e-02 3.758575e-01 -9.510255e-02 3.883642e-01 +> Transition dipole moment: 0 -> 46 1.409577e-02 1.507870e-02 5.041645e-01 5.045868e-01 3.582789e-02 3.832625e-02 1.281459e+00 1.282532e+00 +> Transition dipole moment: 0 -> 47 -4.304294e-01 -3.897151e-02 2.751542e-03 4.321988e-01 -1.094043e+00 -9.905573e-02 6.993724e-03 1.098540e+00 +> Transition dipole moment: 0 -> 48 1.164538e-02 -9.698251e-04 -1.485862e-01 1.490450e-01 2.959961e-02 -2.465050e-03 -3.776686e-01 3.788347e-01 +> Transition dipole moment: 0 -> 49 -1.227974e-01 2.086475e-01 -2.501568e-03 2.421141e-01 -3.121199e-01 5.303293e-01 -6.358354e-03 6.153929e-01 < Core kinetic: 2.165782e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 @@ -77418,7 +77485,7 @@ < Error: -1.324453e-07 -3.604048e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 -> Error: 2.656388e-02 7.228457e-01 +> Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 @@ -77427,14 +77494,14 @@ < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07 -> Atom coordinates: 0 C -1.885271e-05 3.785092e-02 -2.104609e-06 -9.976424e-06 2.002984e-02 -1.113711e-06 +> Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 -> Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860142e-03 -3.529502e-01 1.044703e+00 9.843445e-04 -> Atom coordinates: 3 H -7.013397e-01 -9.872068e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 +> Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 +> Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 -> Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.496297e-06 1.862281e+00 -1.045779e+00 -5.025224e-06 +> Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02 @@ -77445,14 +77512,14 @@ < Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03 < Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03 < Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04 -> Atom momenta: 0 C -1.144442e-03 3.590461e-03 -1.312024e-04 -9.535913e-02 2.991705e-01 -1.093227e-02 -> Atom momenta: 1 C 2.561906e-02 -1.424346e-03 -2.417674e-05 2.134674e+00 -1.186818e-01 -2.014495e-03 -> Atom momenta: 2 H -2.968773e-02 3.621100e-02 -1.568511e-04 -2.473691e+00 3.017234e+00 -1.306941e-02 -> Atom momenta: 3 H -3.052615e-02 -1.917503e-02 -2.827575e-02 -2.543551e+00 -1.597734e+00 -2.356040e+00 -> Atom momenta: 4 H -3.104793e-02 -1.981505e-02 2.827954e-02 -2.587028e+00 -1.651063e+00 2.356355e+00 -> Atom momenta: 5 H 2.241752e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 -> Atom momenta: 6 H 2.143093e-02 2.896685e-02 4.845061e-02 1.785704e+00 2.413625e+00 4.037083e+00 -> Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092719e-05 1.911341e+00 -4.760024e+00 -4.243441e-03 +> Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 +> Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 +> Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 +> Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 +> Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 +> Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 +> Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 +> Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 @@ -77486,11 +77553,11 @@ < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 -> Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813688e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609936e-02 1.728269e+01 +> Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 -> Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022974e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022538e-02 1.736437e+01 +> Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02 -> Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411390e-02 3.728894e-02 -8.248099e-02 -2.988334e-02 -3.587397e-02 9.477905e-02 +> Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 @@ -77499,7 +77566,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867627e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -77556,45 +77623,45 @@ < Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11) < Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12) < Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13) -> Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313871e-03 (6 -> 7) -> Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083219e-02 (6 -> 7) +> Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) +> Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) -> Excitation energies: 4 2.635616e-02 7.171935e-01 9.779867e-01 (6 -> 7) -> Excitation energies: 5 5.935073e-02 1.615029e+00 9.215948e-01 (6 -> 8) -> Excitation energies: 6 6.045521e-02 1.645083e+00 9.219920e-01 (6 -> 9) -> Excitation energies: 7 9.558890e-02 2.601127e+00 2.024233e-02 (6 -> 7) -> Excitation energies: 8 9.825290e-02 2.673619e+00 7.571399e-02 (6 -> 7) -> Excitation energies: 9 1.582862e-01 4.307222e+00 8.429880e-02 (6 -> 11) -> Excitation energies: 10 2.086358e-01 5.677313e+00 4.949302e-02 (6 -> 8) -> Excitation energies: 11 2.101509e-01 5.718544e+00 5.084523e-02 (6 -> 9) +> Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) +> Excitation energies: 5 5.935074e-02 1.615029e+00 9.215949e-01 (6 -> 8) +> Excitation energies: 6 6.045520e-02 1.645083e+00 9.219921e-01 (6 -> 9) +> Excitation energies: 7 9.558891e-02 2.601127e+00 2.024218e-02 (6 -> 7) +> Excitation energies: 8 9.825290e-02 2.673619e+00 7.571403e-02 (6 -> 7) +> Excitation energies: 9 1.582862e-01 4.307222e+00 8.429881e-02 (6 -> 11) +> Excitation energies: 10 2.086358e-01 5.677313e+00 4.949301e-02 (6 -> 8) +> Excitation energies: 11 2.101509e-01 5.718544e+00 5.084524e-02 (6 -> 9) > Excitation energies: 12 2.129048e-01 5.793481e+00 1.879199e-01 (6 -> 10) > Excitation energies: 13 2.680367e-01 7.293709e+00 9.263542e-01 (5 -> 11) -> Excitation energies: 14 2.794330e-01 7.603820e+00 8.663043e-02 (5 -> 11) -> Excitation energies: 15 2.824202e-01 7.685106e+00 1.745607e-01 (5 -> 11) -> Excitation energies: 16 3.159658e-01 8.597936e+00 5.745387e-02 (5 -> 12) -> Excitation energies: 17 3.178279e-01 8.648607e+00 7.090173e-02 (5 -> 12) -> Excitation energies: 18 3.178775e-01 8.649956e+00 2.752429e-02 (5 -> 9) -> Excitation energies: 19 3.197438e-01 8.700743e+00 7.433085e-02 (5 -> 12) -> Excitation energies: 20 3.223875e-01 8.772681e+00 6.552010e-01 (5 -> 13) -> Excitation energies: 21 3.234486e-01 8.801554e+00 9.079239e-01 (5 -> 12) +> Excitation energies: 14 2.794330e-01 7.603820e+00 8.663031e-02 (5 -> 11) +> Excitation energies: 15 2.824202e-01 7.685106e+00 1.745608e-01 (5 -> 11) +> Excitation energies: 16 3.159658e-01 8.597937e+00 5.745381e-02 (5 -> 12) +> Excitation energies: 17 3.178279e-01 8.648607e+00 7.090209e-02 (5 -> 12) +> Excitation energies: 18 3.178775e-01 8.649956e+00 2.752435e-02 (5 -> 9) +> Excitation energies: 19 3.197438e-01 8.700742e+00 7.433061e-02 (5 -> 12) +> Excitation energies: 20 3.223875e-01 8.772682e+00 6.552037e-01 (5 -> 13) +> Excitation energies: 21 3.234486e-01 8.801554e+00 9.079273e-01 (5 -> 12) > Excitation energies: 22 3.485608e-01 9.484898e+00 4.750399e-01 (6 -> 11) > Excitation energies: 23 3.680388e-01 1.001493e+01 9.079936e-01 (6 -> 12) -> Excitation energies: 24 3.700624e-01 1.006999e+01 1.068567e-01 (6 -> 12) +> Excitation energies: 24 3.700624e-01 1.006999e+01 1.068565e-01 (6 -> 12) > Excitation energies: 25 3.866929e-01 1.052253e+01 8.853777e-01 (6 -> 13) > Excitation energies: 26 4.210314e-01 1.145694e+01 5.949310e-01 (6 -> 11) > Excitation energies: 27 5.116643e-01 1.392321e+01 2.691984e-01 (4 -> 11) > Excitation energies: 28 5.554539e-01 1.511479e+01 1.448860e-01 (4 -> 10) > Excitation energies: 29 5.783427e-01 1.573763e+01 9.246588e-01 (4 -> 11) -> Excitation energies: 30 5.852527e-01 1.592566e+01 9.794941e-02 (4 -> 11) -> Excitation energies: 31 5.861770e-01 1.595082e+01 8.924874e-02 (4 -> 11) +> Excitation energies: 30 5.852527e-01 1.592567e+01 9.794949e-02 (4 -> 11) +> Excitation energies: 31 5.861770e-01 1.595082e+01 8.924846e-02 (4 -> 11) > Excitation energies: 32 6.197113e-01 1.686334e+01 9.245190e-01 (4 -> 12) > Excitation energies: 33 6.367923e-01 1.732814e+01 9.271405e-01 (4 -> 13) -> Excitation energies: 34 7.150619e-01 1.945798e+01 7.533360e-01 (3 -> 11) -> Excitation energies: 35 7.203779e-01 1.960264e+01 7.521818e-01 (2 -> 11) -> Excitation energies: 36 7.851296e-01 2.136463e+01 8.050312e-01 (3 -> 12) -> Excitation energies: 37 7.887219e-01 2.146239e+01 8.039613e-01 (2 -> 12) -> Excitation energies: 38 8.025136e-01 2.183768e+01 7.474037e-01 (3 -> 13) -> Excitation energies: 39 8.081104e-01 2.198998e+01 7.460775e-01 (2 -> 13) +> Excitation energies: 34 7.150619e-01 1.945798e+01 7.533356e-01 (3 -> 11) +> Excitation energies: 35 7.203779e-01 1.960264e+01 7.521815e-01 (2 -> 11) +> Excitation energies: 36 7.851296e-01 2.136463e+01 8.050308e-01 (3 -> 12) +> Excitation energies: 37 7.887219e-01 2.146239e+01 8.039609e-01 (2 -> 12) +> Excitation energies: 38 8.025136e-01 2.183768e+01 7.474033e-01 (3 -> 13) +> Excitation energies: 39 8.081104e-01 2.198998e+01 7.460772e-01 (2 -> 13) > Excitation energies: 40 9.006391e-01 2.450783e+01 9.451914e-01 (1 -> 11) > Excitation energies: 41 9.355756e-01 2.545851e+01 9.469898e-01 (1 -> 12) > Excitation energies: 42 9.534396e-01 2.594462e+01 9.346883e-01 (1 -> 13) @@ -77655,56 +77722,56 @@ < Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01 < Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01 < Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01 -> Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813688e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609936e-02 1.728269e+01 -> Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813687e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609934e-02 1.728269e+01 -> Total dipole moment: 2 6.798481e+00 -1.698694e-01 -1.813268e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608868e-02 1.728547e+01 -> Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814475e-02 6.800912e+00 1.728074e+01 -4.318236e-01 -4.611936e-02 1.728620e+01 -> Total dipole moment: 4 7.897106e+00 -1.839167e-01 -1.389278e-02 7.899260e+00 2.007245e+01 -4.674697e-01 -3.531194e-02 2.007792e+01 -> Total dipole moment: 5 7.940731e+00 -2.021572e-01 -2.483031e-02 7.943343e+00 2.018333e+01 -5.138325e-01 -6.311237e-02 2.018997e+01 -> Total dipole moment: 6 7.934185e+00 -2.026713e-01 -2.101179e-02 7.936801e+00 2.016669e+01 -5.151392e-01 -5.340664e-02 2.017334e+01 -> Total dipole moment: 7 6.797878e+00 -1.698851e-01 -1.813739e-02 6.800025e+00 1.727849e+01 -4.318048e-01 -4.610064e-02 1.728394e+01 -> Total dipole moment: 8 6.803933e+00 -1.702817e-01 -1.813669e-02 6.806087e+00 1.729387e+01 -4.328130e-01 -4.609889e-02 1.729935e+01 -> Total dipole moment: 9 6.793678e+00 -1.726931e-01 -1.834875e-02 6.795898e+00 1.726781e+01 -4.389423e-01 -4.663788e-02 1.727345e+01 -> Total dipole moment: 10 6.800499e+00 -1.699484e-01 -1.815610e-02 6.802647e+00 1.728515e+01 -4.319658e-01 -4.614821e-02 1.729061e+01 -> Total dipole moment: 11 6.800689e+00 -1.699685e-01 -1.814320e-02 6.802837e+00 1.728563e+01 -4.320170e-01 -4.611542e-02 1.729109e+01 -> Total dipole moment: 12 6.761666e+00 -1.781275e-01 -1.982849e-02 6.764041e+00 1.718644e+01 -4.527550e-01 -5.039901e-02 1.719248e+01 -> Total dipole moment: 13 6.667677e+00 -5.326094e-01 -4.070861e-02 6.689040e+00 1.694755e+01 -1.353758e+00 -1.034710e-01 1.700185e+01 -> Total dipole moment: 14 6.796205e+00 -1.728051e-01 -1.833342e-02 6.798426e+00 1.727423e+01 -4.392267e-01 -4.659892e-02 1.727988e+01 -> Total dipole moment: 15 6.794082e+00 -1.801510e-01 -1.890452e-02 6.796497e+00 1.726884e+01 -4.578982e-01 -4.805050e-02 1.727497e+01 -> Total dipole moment: 16 6.799316e+00 -1.715711e-01 -1.813023e-02 6.801505e+00 1.728214e+01 -4.360902e-01 -4.608246e-02 1.728770e+01 -> Total dipole moment: 17 6.799374e+00 -1.724781e-01 -1.813848e-02 6.801586e+00 1.728229e+01 -4.383958e-01 -4.610343e-02 1.728791e+01 -> Total dipole moment: 18 6.798537e+00 -1.701971e-01 -1.814558e-02 6.800691e+00 1.728016e+01 -4.325980e-01 -4.612146e-02 1.728564e+01 -> Total dipole moment: 19 6.799483e+00 -1.731248e-01 -1.813301e-02 6.801711e+00 1.728257e+01 -4.400393e-01 -4.608952e-02 1.728823e+01 -> Total dipole moment: 20 6.578806e+00 1.059092e-01 -2.515908e-02 6.579707e+00 1.672166e+01 2.691944e-01 -6.394801e-02 1.672395e+01 -> Total dipole moment: 21 6.936519e+00 -6.371133e-01 -1.560591e-02 6.965734e+00 1.763088e+01 -1.619381e+00 -3.966627e-02 1.770513e+01 -> Total dipole moment: 22 6.659713e+00 -1.301991e-01 -2.380605e-02 6.661028e+00 1.692731e+01 -3.309332e-01 -6.050894e-02 1.693065e+01 -> Total dipole moment: 23 6.584478e+00 -6.932978e-01 -1.791471e-02 6.620901e+00 1.673608e+01 -1.762188e+00 -4.553465e-02 1.682866e+01 -> Total dipole moment: 24 6.790079e+00 -1.775202e-01 -1.846487e-02 6.792424e+00 1.725866e+01 -4.512115e-01 -4.693303e-02 1.726462e+01 -> Total dipole moment: 25 6.489035e+00 7.668266e-01 -1.105092e-02 6.534196e+00 1.649348e+01 1.949079e+00 -2.808864e-02 1.660827e+01 -> Total dipole moment: 26 6.358322e+00 -1.755996e-01 -3.356122e-02 6.360835e+00 1.616125e+01 -4.463298e-01 -8.530412e-02 1.616763e+01 -> Total dipole moment: 27 6.706287e+00 -2.039585e-01 -2.067456e-02 6.709420e+00 1.704569e+01 -5.184110e-01 -5.254951e-02 1.705365e+01 -> Total dipole moment: 28 6.745235e+00 -1.915249e-01 -1.912798e-02 6.747981e+00 1.714468e+01 -4.868079e-01 -4.861849e-02 1.715166e+01 -> Total dipole moment: 29 5.766364e+00 -5.345516e-01 -4.275192e-02 5.791246e+00 1.465664e+01 -1.358695e+00 -1.086646e-01 1.471988e+01 -> Total dipole moment: 30 6.785863e+00 -1.742058e-01 -1.842732e-02 6.788124e+00 1.724795e+01 -4.427871e-01 -4.683758e-02 1.725369e+01 -> Total dipole moment: 31 6.788051e+00 -1.733218e-01 -1.838114e-02 6.790288e+00 1.725351e+01 -4.405402e-01 -4.672020e-02 1.725919e+01 -> Total dipole moment: 32 6.104641e+00 -6.634477e-01 -1.631550e-02 6.140608e+00 1.551645e+01 -1.686316e+00 -4.146987e-02 1.560787e+01 -> Total dipole moment: 33 5.970603e+00 7.446224e-01 -9.899703e-03 6.016864e+00 1.517576e+01 1.892642e+00 -2.516254e-02 1.529335e+01 -> Total dipole moment: 34 5.399317e+00 -5.915993e-01 -4.499767e-02 5.431818e+00 1.372370e+01 -1.503696e+00 -1.143727e-01 1.380631e+01 -> Total dipole moment: 35 5.406363e+00 -5.917616e-01 -4.456106e-02 5.438835e+00 1.374161e+01 -1.504108e+00 -1.132630e-01 1.382414e+01 -> Total dipole moment: 36 5.807181e+00 -6.831817e-01 -1.466098e-02 5.847247e+00 1.476038e+01 -1.736475e+00 -3.726449e-02 1.486222e+01 -> Total dipole moment: 37 5.814361e+00 -6.851572e-01 -1.358663e-02 5.854607e+00 1.477863e+01 -1.741496e+00 -3.453377e-02 1.488093e+01 -> Total dipole moment: 38 5.675172e+00 8.208902e-01 -7.309250e-03 5.734238e+00 1.442485e+01 2.086495e+00 -1.857826e-02 1.457498e+01 -> Total dipole moment: 39 5.683524e+00 8.212462e-01 -6.890746e-03 5.742555e+00 1.444608e+01 2.087400e+00 -1.751453e-02 1.459612e+01 -> Total dipole moment: 40 6.117512e+00 -5.612953e-01 -4.264909e-02 6.143356e+00 1.554917e+01 -1.426671e+00 -1.084032e-01 1.561486e+01 -> Total dipole moment: 41 6.449072e+00 -6.762181e-01 -1.467415e-02 6.484444e+00 1.639191e+01 -1.718775e+00 -3.729798e-02 1.648182e+01 -> Total dipole moment: 42 6.329617e+00 7.407788e-01 -8.458508e-03 6.372823e+00 1.608829e+01 1.882872e+00 -2.149939e-02 1.619810e+01 -> Total dipole moment: 43 7.458001e+00 -1.760998e-01 -1.117934e-02 7.460088e+00 1.895635e+01 -4.476013e-01 -2.841504e-02 1.896166e+01 -> Total dipole moment: 44 7.512562e+00 -1.874257e-01 -2.182098e-02 7.514931e+00 1.909503e+01 -4.763888e-01 -5.546340e-02 1.910105e+01 -> Total dipole moment: 45 7.509976e+00 -1.882043e-01 -1.649307e-02 7.512352e+00 1.908846e+01 -4.783676e-01 -4.192120e-02 1.909450e+01 -> Total dipole moment: 46 5.401449e+00 -3.333032e-01 -6.172992e-02 5.412075e+00 1.372912e+01 -8.471725e-01 -1.569018e-01 1.375612e+01 -> Total dipole moment: 47 5.750379e+00 -6.001664e-01 -4.511372e-02 5.781790e+00 1.461601e+01 -1.525471e+00 -1.146677e-01 1.469585e+01 -> Total dipole moment: 48 6.158628e+00 -6.953118e-01 -1.449225e-02 6.197771e+00 1.565367e+01 -1.767307e+00 -3.683564e-02 1.575317e+01 -> Total dipole moment: 49 6.029311e+00 8.103063e-01 -7.515214e-03 6.083523e+00 1.532498e+01 2.059594e+00 -1.910177e-02 1.546278e+01 +> Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 +> Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 +> Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 +> Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 +> Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 +> Total dipole moment: 5 7.940731e+00 -2.021572e-01 -2.482979e-02 7.943343e+00 2.018333e+01 -5.138324e-01 -6.311105e-02 2.018997e+01 +> Total dipole moment: 6 7.934185e+00 -2.026713e-01 -2.101131e-02 7.936801e+00 2.016669e+01 -5.151391e-01 -5.340544e-02 2.017334e+01 +> Total dipole moment: 7 6.797878e+00 -1.698851e-01 -1.813707e-02 6.800025e+00 1.727849e+01 -4.318048e-01 -4.609984e-02 1.728394e+01 +> Total dipole moment: 8 6.803933e+00 -1.702817e-01 -1.813638e-02 6.806087e+00 1.729387e+01 -4.328130e-01 -4.609808e-02 1.729935e+01 +> Total dipole moment: 9 6.793678e+00 -1.726931e-01 -1.834843e-02 6.795898e+00 1.726781e+01 -4.389422e-01 -4.663707e-02 1.727345e+01 +> Total dipole moment: 10 6.800499e+00 -1.699484e-01 -1.815578e-02 6.802647e+00 1.728515e+01 -4.319658e-01 -4.614741e-02 1.729061e+01 +> Total dipole moment: 11 6.800689e+00 -1.699685e-01 -1.814288e-02 6.802837e+00 1.728563e+01 -4.320170e-01 -4.611461e-02 1.729109e+01 +> Total dipole moment: 12 6.761666e+00 -1.781275e-01 -1.982814e-02 6.764041e+00 1.718644e+01 -4.527550e-01 -5.039810e-02 1.719248e+01 +> Total dipole moment: 13 6.667677e+00 -5.326094e-01 -4.070798e-02 6.689040e+00 1.694755e+01 -1.353758e+00 -1.034694e-01 1.700185e+01 +> Total dipole moment: 14 6.796205e+00 -1.728050e-01 -1.833310e-02 6.798426e+00 1.727423e+01 -4.392267e-01 -4.659811e-02 1.727988e+01 +> Total dipole moment: 15 6.794082e+00 -1.801510e-01 -1.890419e-02 6.796497e+00 1.726884e+01 -4.578982e-01 -4.804967e-02 1.727497e+01 +> Total dipole moment: 16 6.799316e+00 -1.715710e-01 -1.812991e-02 6.801505e+00 1.728214e+01 -4.360902e-01 -4.608165e-02 1.728770e+01 +> Total dipole moment: 17 6.799374e+00 -1.724781e-01 -1.813816e-02 6.801586e+00 1.728229e+01 -4.383958e-01 -4.610262e-02 1.728791e+01 +> Total dipole moment: 18 6.798536e+00 -1.701971e-01 -1.814526e-02 6.800691e+00 1.728016e+01 -4.325979e-01 -4.612066e-02 1.728564e+01 +> Total dipole moment: 19 6.799483e+00 -1.731247e-01 -1.813269e-02 6.801711e+00 1.728257e+01 -4.400393e-01 -4.608872e-02 1.728823e+01 +> Total dipole moment: 20 6.578803e+00 1.059152e-01 -2.515889e-02 6.579704e+00 1.672165e+01 2.692097e-01 -6.394753e-02 1.672394e+01 +> Total dipole moment: 21 6.936522e+00 -6.371194e-01 -1.560564e-02 6.965738e+00 1.763088e+01 -1.619396e+00 -3.966560e-02 1.770514e+01 +> Total dipole moment: 22 6.659713e+00 -1.301991e-01 -2.380568e-02 6.661028e+00 1.692731e+01 -3.309331e-01 -6.050802e-02 1.693065e+01 +> Total dipole moment: 23 6.584478e+00 -6.932980e-01 -1.791440e-02 6.620901e+00 1.673608e+01 -1.762188e+00 -4.553387e-02 1.682866e+01 +> Total dipole moment: 24 6.790079e+00 -1.775202e-01 -1.846455e-02 6.792424e+00 1.725866e+01 -4.512114e-01 -4.693221e-02 1.726462e+01 +> Total dipole moment: 25 6.489035e+00 7.668267e-01 -1.105100e-02 6.534196e+00 1.649348e+01 1.949080e+00 -2.808886e-02 1.660827e+01 +> Total dipole moment: 26 6.358322e+00 -1.755996e-01 -3.356066e-02 6.360835e+00 1.616125e+01 -4.463297e-01 -8.530271e-02 1.616763e+01 +> Total dipole moment: 27 6.706287e+00 -2.039585e-01 -2.067421e-02 6.709420e+00 1.704569e+01 -5.184110e-01 -5.254861e-02 1.705365e+01 +> Total dipole moment: 28 6.745235e+00 -1.915249e-01 -1.912765e-02 6.747981e+00 1.714468e+01 -4.868079e-01 -4.861764e-02 1.715166e+01 +> Total dipole moment: 29 5.766364e+00 -5.345516e-01 -4.275126e-02 5.791246e+00 1.465664e+01 -1.358695e+00 -1.086629e-01 1.471988e+01 +> Total dipole moment: 30 6.785863e+00 -1.742058e-01 -1.842700e-02 6.788124e+00 1.724795e+01 -4.427871e-01 -4.683676e-02 1.725369e+01 +> Total dipole moment: 31 6.788051e+00 -1.733218e-01 -1.838081e-02 6.790288e+00 1.725351e+01 -4.405401e-01 -4.671938e-02 1.725919e+01 +> Total dipole moment: 32 6.104641e+00 -6.634478e-01 -1.631530e-02 6.140608e+00 1.551645e+01 -1.686316e+00 -4.146935e-02 1.560787e+01 +> Total dipole moment: 33 5.970603e+00 7.446224e-01 -9.899874e-03 6.016864e+00 1.517576e+01 1.892642e+00 -2.516297e-02 1.529335e+01 +> Total dipole moment: 34 5.399317e+00 -5.915993e-01 -4.499696e-02 5.431818e+00 1.372370e+01 -1.503696e+00 -1.143709e-01 1.380631e+01 +> Total dipole moment: 35 5.406363e+00 -5.917616e-01 -4.456037e-02 5.438835e+00 1.374161e+01 -1.504108e+00 -1.132612e-01 1.382414e+01 +> Total dipole moment: 36 5.807181e+00 -6.831817e-01 -1.466081e-02 5.847247e+00 1.476038e+01 -1.736475e+00 -3.726407e-02 1.486222e+01 +> Total dipole moment: 37 5.814361e+00 -6.851572e-01 -1.358647e-02 5.854607e+00 1.477863e+01 -1.741496e+00 -3.453336e-02 1.488093e+01 +> Total dipole moment: 38 5.675172e+00 8.208903e-01 -7.309480e-03 5.734238e+00 1.442485e+01 2.086495e+00 -1.857885e-02 1.457498e+01 +> Total dipole moment: 39 5.683524e+00 8.212463e-01 -6.890980e-03 5.742555e+00 1.444608e+01 2.087400e+00 -1.751513e-02 1.459612e+01 +> Total dipole moment: 40 6.117512e+00 -5.612953e-01 -4.264842e-02 6.143356e+00 1.554917e+01 -1.426671e+00 -1.084015e-01 1.561486e+01 +> Total dipole moment: 41 6.449072e+00 -6.762181e-01 -1.467398e-02 6.484445e+00 1.639191e+01 -1.718775e+00 -3.729753e-02 1.648182e+01 +> Total dipole moment: 42 6.329617e+00 7.407789e-01 -8.458696e-03 6.372823e+00 1.608829e+01 1.882873e+00 -2.149987e-02 1.619810e+01 +> Total dipole moment: 43 7.458001e+00 -1.760998e-01 -1.117908e-02 7.460088e+00 1.895635e+01 -4.476012e-01 -2.841439e-02 1.896166e+01 +> Total dipole moment: 44 7.512562e+00 -1.874257e-01 -2.182060e-02 7.514931e+00 1.909503e+01 -4.763887e-01 -5.546245e-02 1.910105e+01 +> Total dipole moment: 45 7.509976e+00 -1.882043e-01 -1.649276e-02 7.512352e+00 1.908846e+01 -4.783677e-01 -4.192042e-02 1.909450e+01 +> Total dipole moment: 46 5.401449e+00 -3.333032e-01 -6.172864e-02 5.412075e+00 1.372912e+01 -8.471724e-01 -1.568986e-01 1.375612e+01 +> Total dipole moment: 47 5.750379e+00 -6.001664e-01 -4.511302e-02 5.781790e+00 1.461601e+01 -1.525471e+00 -1.146659e-01 1.469585e+01 +> Total dipole moment: 48 6.158628e+00 -6.953119e-01 -1.449209e-02 6.197771e+00 1.565367e+01 -1.767307e+00 -3.683522e-02 1.575317e+01 +> Total dipole moment: 49 6.029311e+00 8.103064e-01 -7.515443e-03 6.083523e+00 1.532498e+01 2.059594e+00 -1.910235e-02 1.546278e+01 < Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 < Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02 @@ -77755,56 +77822,56 @@ < Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01 < Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01 < Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01 -> Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022974e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022538e-02 1.736437e+01 -> Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022966e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022536e-02 1.736437e+01 -> Electronic dipole moment: 2 6.830931e+00 -1.581124e-01 -4.018772e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021470e-02 1.736715e+01 -> Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030846e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024539e-02 1.736788e+01 -> Electronic dipole moment: 4 7.929557e+00 -1.721597e-01 2.211211e-04 7.931425e+00 2.015493e+01 -4.375863e-01 5.620340e-04 2.015968e+01 -> Electronic dipole moment: 5 7.973181e+00 -1.904002e-01 -1.071641e-02 7.975462e+00 2.026581e+01 -4.839491e-01 -2.723839e-02 2.027161e+01 -> Electronic dipole moment: 6 7.966636e+00 -1.909143e-01 -6.897882e-03 7.968926e+00 2.024917e+01 -4.852559e-01 -1.753267e-02 2.025499e+01 -> Electronic dipole moment: 7 6.830329e+00 -1.581281e-01 -4.023481e-03 6.832160e+00 1.736097e+01 -4.019215e-01 -1.022667e-02 1.736562e+01 -> Electronic dipole moment: 8 6.836383e+00 -1.585247e-01 -4.022790e-03 6.838222e+00 1.737636e+01 -4.029297e-01 -1.022492e-02 1.738103e+01 -> Electronic dipole moment: 9 6.826129e+00 -1.609361e-01 -4.234846e-03 6.828027e+00 1.735029e+01 -4.090589e-01 -1.076391e-02 1.735512e+01 -> Electronic dipole moment: 10 6.832950e+00 -1.581914e-01 -4.042196e-03 6.834782e+00 1.736763e+01 -4.020825e-01 -1.027424e-02 1.737229e+01 -> Electronic dipole moment: 11 6.833139e+00 -1.582115e-01 -4.029293e-03 6.834972e+00 1.736811e+01 -4.021337e-01 -1.024144e-02 1.737277e+01 -> Electronic dipole moment: 12 6.794117e+00 -1.663705e-01 -5.714588e-03 6.796156e+00 1.726893e+01 -4.228717e-01 -1.452504e-02 1.727411e+01 -> Electronic dipole moment: 13 6.700128e+00 -5.208524e-01 -2.659471e-02 6.720395e+00 1.703003e+01 -1.323875e+00 -6.759702e-02 1.708154e+01 -> Electronic dipole moment: 14 6.828656e+00 -1.610481e-01 -4.219518e-03 6.830556e+00 1.735671e+01 -4.093434e-01 -1.072495e-02 1.736154e+01 -> Electronic dipole moment: 15 6.826533e+00 -1.683940e-01 -4.790612e-03 6.828611e+00 1.735132e+01 -4.280149e-01 -1.217652e-02 1.735660e+01 -> Electronic dipole moment: 16 6.831767e+00 -1.598141e-01 -4.016326e-03 6.833637e+00 1.736462e+01 -4.062069e-01 -1.020848e-02 1.736938e+01 -> Electronic dipole moment: 17 6.831825e+00 -1.607211e-01 -4.024576e-03 6.833716e+00 1.736477e+01 -4.085124e-01 -1.022945e-02 1.736958e+01 -> Electronic dipole moment: 18 6.830987e+00 -1.584401e-01 -4.031672e-03 6.832825e+00 1.736264e+01 -4.027147e-01 -1.024749e-02 1.736731e+01 -> Electronic dipole moment: 19 6.831934e+00 -1.613677e-01 -4.019104e-03 6.833840e+00 1.736505e+01 -4.101560e-01 -1.021555e-02 1.736989e+01 -> Electronic dipole moment: 20 6.611257e+00 1.176662e-01 -1.104517e-02 6.612313e+00 1.680414e+01 2.990777e-01 -2.807404e-02 1.680683e+01 -> Electronic dipole moment: 21 6.968970e+00 -6.253563e-01 -1.492006e-03 6.996972e+00 1.771336e+01 -1.589498e+00 -3.792301e-03 1.778453e+01 -> Electronic dipole moment: 22 6.692164e+00 -1.184421e-01 -9.692141e-03 6.693219e+00 1.700979e+01 -3.010498e-01 -2.463497e-02 1.701247e+01 -> Electronic dipole moment: 23 6.616929e+00 -6.815408e-01 -3.800801e-03 6.651936e+00 1.681856e+01 -1.732304e+00 -9.660674e-03 1.690754e+01 -> Electronic dipole moment: 24 6.822529e+00 -1.657632e-01 -4.350968e-03 6.824544e+00 1.734114e+01 -4.213281e-01 -1.105906e-02 1.734626e+01 -> Electronic dipole moment: 25 6.521485e+00 7.785836e-01 3.062985e-03 6.567798e+00 1.657597e+01 1.978962e+00 7.785334e-03 1.669368e+01 -> Electronic dipole moment: 26 6.390773e+00 -1.638426e-01 -1.944731e-02 6.392902e+00 1.624373e+01 -4.164465e-01 -4.943015e-02 1.624914e+01 -> Electronic dipole moment: 27 6.738738e+00 -1.922015e-01 -6.560660e-03 6.741481e+00 1.712817e+01 -4.885277e-01 -1.667554e-02 1.713514e+01 -> Electronic dipole moment: 28 6.777686e+00 -1.797679e-01 -5.014078e-03 6.780071e+00 1.722716e+01 -4.569246e-01 -1.274452e-02 1.723323e+01 -> Electronic dipole moment: 29 5.798815e+00 -5.227946e-01 -2.863801e-02 5.822404e+00 1.473912e+01 -1.328812e+00 -7.279058e-02 1.479908e+01 -> Electronic dipole moment: 30 6.818314e+00 -1.624488e-01 -4.313412e-03 6.820250e+00 1.733043e+01 -4.129038e-01 -1.096360e-02 1.733535e+01 -> Electronic dipole moment: 31 6.820502e+00 -1.615648e-01 -4.267232e-03 6.822416e+00 1.733599e+01 -4.106569e-01 -1.084622e-02 1.734086e+01 -> Electronic dipole moment: 32 6.137091e+00 -6.516907e-01 -2.201593e-03 6.171596e+00 1.559893e+01 -1.656433e+00 -5.595893e-03 1.568663e+01 -> Electronic dipole moment: 33 6.003053e+00 7.563794e-01 4.214201e-03 6.050518e+00 1.525824e+01 1.922525e+00 1.071143e-02 1.537889e+01 -> Electronic dipole moment: 34 5.431768e+00 -5.798423e-01 -3.088376e-02 5.462717e+00 1.380618e+01 -1.473812e+00 -7.849871e-02 1.388484e+01 -> Electronic dipole moment: 35 5.438813e+00 -5.800046e-01 -3.044716e-02 5.469737e+00 1.382409e+01 -1.474225e+00 -7.738898e-02 1.390269e+01 -> Electronic dipole moment: 36 5.839631e+00 -6.714247e-01 -5.470714e-04 5.878104e+00 1.484287e+01 -1.706592e+00 -1.390517e-03 1.494065e+01 -> Electronic dipole moment: 37 5.846811e+00 -6.734002e-01 5.272761e-04 5.885463e+00 1.486112e+01 -1.711613e+00 1.340202e-03 1.495936e+01 -> Electronic dipole moment: 38 5.707622e+00 8.326472e-01 6.804655e-03 5.768041e+00 1.450733e+01 2.116379e+00 1.729571e-02 1.466090e+01 -> Electronic dipole moment: 39 5.715975e+00 8.330032e-01 7.223159e-03 5.776358e+00 1.452856e+01 2.117283e+00 1.835944e-02 1.468204e+01 -> Electronic dipole moment: 40 6.149963e+00 -5.495383e-01 -2.853518e-02 6.174532e+00 1.563165e+01 -1.396787e+00 -7.252922e-02 1.569410e+01 -> Electronic dipole moment: 41 6.481523e+00 -6.644611e-01 -5.602468e-04 6.515493e+00 1.647439e+01 -1.688892e+00 -1.424006e-03 1.656073e+01 -> Electronic dipole moment: 42 6.362068e+00 7.525358e-01 5.655397e-03 6.406422e+00 1.617077e+01 1.912756e+00 1.437459e-02 1.628350e+01 -> Electronic dipole moment: 43 7.490452e+00 -1.643428e-01 2.934569e-03 7.492255e+00 1.903883e+01 -4.177179e-01 7.458931e-03 1.904342e+01 -> Electronic dipole moment: 44 7.545012e+00 -1.756687e-01 -7.707071e-03 7.547061e+00 1.917751e+01 -4.465055e-01 -1.958942e-02 1.918272e+01 -> Electronic dipole moment: 45 7.542426e+00 -1.764473e-01 -2.379162e-03 7.544490e+00 1.917094e+01 -4.484843e-01 -6.047227e-03 1.917619e+01 -> Electronic dipole moment: 46 5.433899e+00 -3.215462e-01 -4.761602e-02 5.443613e+00 1.381160e+01 -8.172892e-01 -1.210279e-01 1.383629e+01 -> Electronic dipole moment: 47 5.782829e+00 -5.884094e-01 -3.099982e-02 5.812771e+00 1.469849e+01 -1.495588e+00 -7.879369e-02 1.477459e+01 -> Electronic dipole moment: 48 6.191078e+00 -6.835548e-01 -3.783477e-04 6.228700e+00 1.573615e+01 -1.737423e+00 -9.616640e-04 1.583178e+01 -> Electronic dipole moment: 49 6.061762e+00 8.220634e-01 6.598691e-03 6.117253e+00 1.540746e+01 2.089477e+00 1.677220e-02 1.554851e+01 +> Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 +> Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 +> Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 +> Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 +> Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 +> Electronic dipole moment: 5 7.973181e+00 -1.904002e-01 -1.071587e-02 7.975462e+00 2.026581e+01 -4.839490e-01 -2.723704e-02 2.027161e+01 +> Electronic dipole moment: 6 7.966636e+00 -1.909143e-01 -6.897395e-03 7.968926e+00 2.024917e+01 -4.852558e-01 -1.753143e-02 2.025499e+01 +> Electronic dipole moment: 7 6.830329e+00 -1.581280e-01 -4.023151e-03 6.832160e+00 1.736097e+01 -4.019215e-01 -1.022583e-02 1.736562e+01 +> Electronic dipole moment: 8 6.836383e+00 -1.585247e-01 -4.022460e-03 6.838222e+00 1.737636e+01 -4.029297e-01 -1.022407e-02 1.738103e+01 +> Electronic dipole moment: 9 6.826129e+00 -1.609361e-01 -4.234513e-03 6.828027e+00 1.735029e+01 -4.090589e-01 -1.076306e-02 1.735512e+01 +> Electronic dipole moment: 10 6.832950e+00 -1.581914e-01 -4.041866e-03 6.834782e+00 1.736763e+01 -4.020825e-01 -1.027340e-02 1.737229e+01 +> Electronic dipole moment: 11 6.833139e+00 -1.582115e-01 -4.028963e-03 6.834972e+00 1.736811e+01 -4.021337e-01 -1.024060e-02 1.737277e+01 +> Electronic dipole moment: 12 6.794117e+00 -1.663705e-01 -5.714218e-03 6.796156e+00 1.726893e+01 -4.228716e-01 -1.452410e-02 1.727411e+01 +> Electronic dipole moment: 13 6.700128e+00 -5.208524e-01 -2.659406e-02 6.720395e+00 1.703003e+01 -1.323875e+00 -6.759537e-02 1.708154e+01 +> Electronic dipole moment: 14 6.828656e+00 -1.610480e-01 -4.219186e-03 6.830556e+00 1.735671e+01 -4.093433e-01 -1.072410e-02 1.736154e+01 +> Electronic dipole moment: 15 6.826533e+00 -1.683940e-01 -4.790273e-03 6.828611e+00 1.735132e+01 -4.280149e-01 -1.217566e-02 1.735660e+01 +> Electronic dipole moment: 16 6.831767e+00 -1.598140e-01 -4.015997e-03 6.833637e+00 1.736462e+01 -4.062069e-01 -1.020765e-02 1.736938e+01 +> Electronic dipole moment: 17 6.831825e+00 -1.607211e-01 -4.024246e-03 6.833716e+00 1.736477e+01 -4.085125e-01 -1.022862e-02 1.736958e+01 +> Electronic dipole moment: 18 6.830987e+00 -1.584401e-01 -4.031342e-03 6.832825e+00 1.736264e+01 -4.027146e-01 -1.024665e-02 1.736731e+01 +> Electronic dipole moment: 19 6.831934e+00 -1.613677e-01 -4.018776e-03 6.833840e+00 1.736505e+01 -4.101559e-01 -1.021471e-02 1.736989e+01 +> Electronic dipole moment: 20 6.611254e+00 1.176722e-01 -1.104497e-02 6.612310e+00 1.680413e+01 2.990930e-01 -2.807353e-02 1.680682e+01 +> Electronic dipole moment: 21 6.968973e+00 -6.253624e-01 -1.491725e-03 6.996975e+00 1.771337e+01 -1.589513e+00 -3.791588e-03 1.778454e+01 +> Electronic dipole moment: 22 6.692164e+00 -1.184421e-01 -9.691766e-03 6.693219e+00 1.700979e+01 -3.010498e-01 -2.463402e-02 1.701247e+01 +> Electronic dipole moment: 23 6.616929e+00 -6.815410e-01 -3.800484e-03 6.651936e+00 1.681856e+01 -1.732305e+00 -9.659868e-03 1.690754e+01 +> Electronic dipole moment: 24 6.822529e+00 -1.657632e-01 -4.350631e-03 6.824544e+00 1.734114e+01 -4.213280e-01 -1.105820e-02 1.734626e+01 +> Electronic dipole moment: 25 6.521485e+00 7.785837e-01 3.062912e-03 6.567798e+00 1.657597e+01 1.978963e+00 7.785148e-03 1.669368e+01 +> Electronic dipole moment: 26 6.390773e+00 -1.638426e-01 -1.944675e-02 6.392902e+00 1.624373e+01 -4.164463e-01 -4.942871e-02 1.624914e+01 +> Electronic dipole moment: 27 6.738738e+00 -1.922015e-01 -6.560294e-03 6.741481e+00 1.712817e+01 -4.885276e-01 -1.667461e-02 1.713514e+01 +> Electronic dipole moment: 28 6.777686e+00 -1.797679e-01 -5.013729e-03 6.780071e+00 1.722716e+01 -4.569245e-01 -1.274363e-02 1.723322e+01 +> Electronic dipole moment: 29 5.798815e+00 -5.227946e-01 -2.863734e-02 5.822404e+00 1.473912e+01 -1.328812e+00 -7.278887e-02 1.479908e+01 +> Electronic dipole moment: 30 6.818314e+00 -1.624488e-01 -4.313079e-03 6.820250e+00 1.733043e+01 -4.129038e-01 -1.096276e-02 1.733535e+01 +> Electronic dipole moment: 31 6.820502e+00 -1.615648e-01 -4.266897e-03 6.822416e+00 1.733599e+01 -4.106568e-01 -1.084537e-02 1.734086e+01 +> Electronic dipole moment: 32 6.137091e+00 -6.516907e-01 -2.201379e-03 6.171596e+00 1.559893e+01 -1.656433e+00 -5.595348e-03 1.568663e+01 +> Electronic dipole moment: 33 6.003053e+00 7.563794e-01 4.214044e-03 6.050518e+00 1.525824e+01 1.922525e+00 1.071103e-02 1.537889e+01 +> Electronic dipole moment: 34 5.431768e+00 -5.798423e-01 -3.088305e-02 5.462717e+00 1.380618e+01 -1.473812e+00 -7.849689e-02 1.388484e+01 +> Electronic dipole moment: 35 5.438813e+00 -5.800046e-01 -3.044645e-02 5.469737e+00 1.382409e+01 -1.474225e+00 -7.738717e-02 1.390269e+01 +> Electronic dipole moment: 36 5.839631e+00 -6.714247e-01 -5.468918e-04 5.878104e+00 1.484287e+01 -1.706592e+00 -1.390061e-03 1.494065e+01 +> Electronic dipole moment: 37 5.846811e+00 -6.734002e-01 5.274509e-04 5.885463e+00 1.486112e+01 -1.711613e+00 1.340647e-03 1.495936e+01 +> Electronic dipole moment: 38 5.707622e+00 8.326473e-01 6.804437e-03 5.768041e+00 1.450733e+01 2.116379e+00 1.729516e-02 1.466090e+01 +> Electronic dipole moment: 39 5.715975e+00 8.330033e-01 7.222938e-03 5.776358e+00 1.452856e+01 2.117284e+00 1.835888e-02 1.468204e+01 +> Electronic dipole moment: 40 6.149963e+00 -5.495383e-01 -2.853450e-02 6.174532e+00 1.563165e+01 -1.396787e+00 -7.252749e-02 1.569410e+01 +> Electronic dipole moment: 41 6.481523e+00 -6.644611e-01 -5.600579e-04 6.515493e+00 1.647439e+01 -1.688892e+00 -1.423525e-03 1.656073e+01 +> Electronic dipole moment: 42 6.362068e+00 7.525359e-01 5.655221e-03 6.406422e+00 1.617077e+01 1.912756e+00 1.437414e-02 1.628350e+01 +> Electronic dipole moment: 43 7.490452e+00 -1.643428e-01 2.934839e-03 7.492255e+00 1.903883e+01 -4.177179e-01 7.459619e-03 1.904342e+01 +> Electronic dipole moment: 44 7.545012e+00 -1.756687e-01 -7.706685e-03 7.547061e+00 1.917751e+01 -4.465054e-01 -1.958844e-02 1.918272e+01 +> Electronic dipole moment: 45 7.542426e+00 -1.764473e-01 -2.378842e-03 7.544490e+00 1.917094e+01 -4.484843e-01 -6.046414e-03 1.917619e+01 +> Electronic dipole moment: 46 5.433900e+00 -3.215462e-01 -4.761472e-02 5.443613e+00 1.381160e+01 -8.172891e-01 -1.210246e-01 1.383629e+01 +> Electronic dipole moment: 47 5.782829e+00 -5.884094e-01 -3.099910e-02 5.812771e+00 1.469849e+01 -1.495588e+00 -7.879188e-02 1.477459e+01 +> Electronic dipole moment: 48 6.191078e+00 -6.835549e-01 -3.781687e-04 6.228700e+00 1.573615e+01 -1.737424e+00 -9.612091e-04 1.583178e+01 +> Electronic dipole moment: 49 6.061762e+00 8.220634e-01 6.598474e-03 6.117253e+00 1.540746e+01 2.089477e+00 1.677165e-02 1.554851e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01 < Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00 @@ -77854,55 +77921,55 @@ < Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00 < Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02 < Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 -> Transition dipole moment: 0 -> 1 -1.472336e-03 2.523342e-05 -1.299915e-06 1.472553e-03 -3.742306e-03 6.413696e-05 -3.304054e-06 3.742857e-03 -> Transition dipole moment: 0 -> 2 -3.450722e-02 5.443571e-04 -2.591355e-04 3.451248e-02 -8.770861e-02 1.383618e-03 -6.586570e-04 8.772200e-02 -> Transition dipole moment: 0 -> 3 -9.615556e-03 -1.021897e-04 -4.615088e-03 1.066623e-02 -2.444031e-02 -2.597403e-04 -1.173039e-02 2.711085e-02 -> Transition dipole moment: 0 -> 4 -1.096279e+00 1.936108e-02 -4.360285e-03 1.096459e+00 -2.786464e+00 4.921096e-02 -1.108274e-02 2.786920e+00 -> Transition dipole moment: 0 -> 5 4.514922e-02 -8.537802e-02 -1.273276e-01 1.598130e-01 1.147579e-01 -2.170093e-01 -3.236346e-01 4.062041e-01 -> Transition dipole moment: 0 -> 6 3.735891e-02 -1.311428e-01 7.623567e-02 1.562242e-01 9.495690e-02 -3.333318e-01 1.937718e-01 3.970824e-01 -> Transition dipole moment: 0 -> 7 -2.651984e-02 5.789774e-04 -1.215422e-03 2.655399e-02 -6.740673e-02 1.471614e-03 -3.089296e-03 6.749353e-02 -> Transition dipole moment: 0 -> 8 -1.003627e-01 1.023002e-03 8.542104e-04 1.003715e-01 -2.550965e-01 2.600213e-03 2.171187e-03 2.551190e-01 -> Transition dipole moment: 0 -> 9 3.120293e-02 1.650765e-04 -9.680537e-04 3.121837e-02 7.930994e-02 4.195826e-04 -2.460547e-03 7.934921e-02 -> Transition dipole moment: 0 -> 10 1.257088e-03 -2.126554e-03 -7.619244e-03 8.009705e-03 3.195200e-03 -5.405162e-03 -1.936619e-02 2.035864e-02 -> Transition dipole moment: 0 -> 11 4.473522e-03 -7.451252e-03 2.167757e-03 8.957272e-03 1.137056e-02 -1.893920e-02 5.509890e-03 2.276712e-02 -> Transition dipole moment: 0 -> 12 -1.975268e-03 -2.308001e-03 -4.712246e-02 4.722028e-02 -5.020632e-03 -5.866355e-03 -1.197734e-01 1.200220e-01 -> Transition dipole moment: 0 -> 13 1.314603e-01 6.600228e-01 -2.642125e-02 6.735058e-01 3.341389e-01 1.677611e+00 -6.715614e-02 1.711881e+00 -> Transition dipole moment: 0 -> 14 3.343474e-03 6.808858e-02 -6.488787e-03 6.847874e-02 8.498265e-03 1.730640e-01 -1.649285e-02 1.740556e-01 -> Transition dipole moment: 0 -> 15 -5.296117e-03 1.442948e-01 -3.203476e-03 1.444275e-01 -1.346139e-02 3.667610e-01 -8.142427e-03 3.670982e-01 -> Transition dipole moment: 0 -> 16 1.803801e-02 -6.888487e-03 1.697550e-02 2.570970e-02 4.584805e-02 -1.750879e-02 4.314742e-02 6.534754e-02 -> Transition dipole moment: 0 -> 17 -2.584914e-02 5.687056e-03 2.222509e-02 3.456119e-02 -6.570198e-02 1.445506e-02 5.649056e-02 8.784579e-02 -> Transition dipole moment: 0 -> 18 9.081777e-03 -1.847697e-03 5.796860e-03 1.093143e-02 2.308358e-02 -4.696378e-03 1.473415e-02 2.778494e-02 -> Transition dipole moment: 0 -> 19 1.093450e-02 -2.269313e-03 1.965823e-02 2.260883e-02 2.779272e-02 -5.768019e-03 4.996625e-02 5.746592e-02 -> Transition dipole moment: 0 -> 20 -1.217851e-01 2.595527e-01 -6.431921e-02 2.938302e-01 -3.095470e-01 6.597172e-01 -1.634832e-01 7.468419e-01 -> Transition dipole moment: 0 -> 21 -4.936905e-02 5.838831e-02 2.686123e-01 2.792831e-01 -1.254836e-01 1.484083e-01 6.827444e-01 7.098670e-01 -> Transition dipole moment: 0 -> 22 4.514490e-01 -1.158208e-01 -8.825270e-03 4.661529e-01 1.147469e+00 -2.943871e-01 -2.243160e-02 1.184843e+00 -> Transition dipole moment: 0 -> 23 -5.754432e-03 -1.333003e-03 1.428227e-01 1.429447e-01 -1.462631e-02 -3.388155e-03 3.630190e-01 3.633294e-01 -> Transition dipole moment: 0 -> 24 -2.099324e-02 5.013721e-03 3.490339e-02 4.103779e-02 -5.335951e-02 1.274361e-02 8.871558e-02 1.043077e-01 -> Transition dipole moment: 0 -> 25 1.233115e-02 -8.533739e-02 -4.747263e-03 8.635429e-02 3.134266e-02 -2.169061e-01 -1.206634e-02 2.194908e-01 -> Transition dipole moment: 0 -> 26 3.008944e-01 -1.226501e-01 -9.766514e-03 3.250783e-01 7.647975e-01 -3.117456e-01 -2.482401e-02 8.262668e-01 -> Transition dipole moment: 0 -> 27 6.270403e-02 1.996254e-02 1.915652e-03 6.583288e-02 1.593778e-01 5.073974e-02 4.869102e-03 1.673305e-01 -> Transition dipole moment: 0 -> 28 4.404386e-03 -3.137655e-03 -8.229951e-02 8.247698e-02 1.119484e-02 -7.975126e-03 -2.091845e-01 2.096356e-01 -> Transition dipole moment: 0 -> 29 3.206046e-01 -1.124797e-02 4.868630e-03 3.208388e-01 8.148957e-01 -2.858950e-02 1.237482e-02 8.154910e-01 -> Transition dipole moment: 0 -> 30 3.781625e-02 -4.067245e-03 -5.257171e-03 3.839595e-02 9.611934e-02 -1.033791e-02 -1.336240e-02 9.759279e-02 -> Transition dipole moment: 0 -> 31 3.403356e-02 -2.547841e-03 6.796892e-03 3.479903e-02 8.650471e-02 -6.475966e-03 1.727598e-02 8.845034e-02 -> Transition dipole moment: 0 -> 32 -6.516683e-03 2.565630e-04 8.285056e-02 8.310685e-02 -1.656376e-02 6.521182e-04 2.105852e-01 2.112366e-01 -> Transition dipole moment: 0 -> 33 6.853179e-02 -7.133214e-02 -4.391257e-04 9.891953e-02 1.741905e-01 -1.813083e-01 -1.116146e-03 2.514284e-01 -> Transition dipole moment: 0 -> 34 -6.377643e-04 5.125565e-03 -1.216751e-01 1.217847e-01 -1.621035e-03 1.302789e-02 -3.092673e-01 3.095459e-01 -> Transition dipole moment: 0 -> 35 1.901380e-02 3.752109e-02 2.232489e-02 4.762098e-02 4.832828e-02 9.536913e-02 5.674423e-02 1.210405e-01 -> Transition dipole moment: 0 -> 36 -6.990593e-02 -2.870909e-02 4.423170e-03 7.570082e-02 -1.776832e-01 -7.297124e-02 1.124258e-02 1.924123e-01 -> Transition dipole moment: 0 -> 37 1.864867e-02 6.727419e-03 1.485582e-02 2.477350e-02 4.740020e-02 1.709940e-02 3.775974e-02 6.296798e-02 -> Transition dipole moment: 0 -> 38 -7.241984e-03 3.183480e-03 4.247088e-03 8.978788e-03 -1.840729e-02 8.091600e-03 1.079502e-02 2.282181e-02 -> Transition dipole moment: 0 -> 39 -3.129958e-02 1.845318e-02 -1.348237e-04 3.633458e-02 -7.955561e-02 4.690331e-02 -3.426877e-04 9.235330e-02 -> Transition dipole moment: 0 -> 40 -6.741382e-01 -5.208998e-02 7.095965e-03 6.761850e-01 -1.713489e+00 -1.323995e-01 1.803615e-02 1.718691e+00 -> Transition dipole moment: 0 -> 41 1.904638e-02 -1.688678e-03 -2.072080e-01 2.080884e-01 4.841108e-02 -4.292193e-03 -5.266704e-01 5.289081e-01 -> Transition dipole moment: 0 -> 42 -2.365830e-01 3.049950e-01 -1.162638e-03 3.859985e-01 -6.013341e-01 7.752201e-01 -2.955131e-03 9.811104e-01 -> Transition dipole moment: 0 -> 43 3.955702e-01 -2.121185e-02 -5.588197e-03 3.961779e-01 1.005439e+00 -5.391516e-02 -1.420378e-02 1.006984e+00 -> Transition dipole moment: 0 -> 44 -3.935121e-03 2.780189e-02 1.456610e-01 1.483427e-01 -1.000208e-02 7.066538e-02 3.702335e-01 3.770497e-01 -> Transition dipole moment: 0 -> 45 -8.710048e-03 1.476861e-01 -3.729522e-02 1.525712e-01 -2.213874e-02 3.753806e-01 -9.479502e-02 3.877974e-01 -> Transition dipole moment: 0 -> 46 1.419709e-02 1.497047e-02 5.039967e-01 5.044189e-01 3.608540e-02 3.805115e-02 1.281032e+00 1.282105e+00 -> Transition dipole moment: 0 -> 47 -4.307468e-01 -3.909181e-02 2.713893e-03 4.325256e-01 -1.094849e+00 -9.936149e-02 6.898030e-03 1.099371e+00 -> Transition dipole moment: 0 -> 48 1.185307e-02 -1.076600e-03 -1.488089e-01 1.492841e-01 3.012749e-02 -2.736446e-03 -3.782346e-01 3.794424e-01 -> Transition dipole moment: 0 -> 49 -1.228610e-01 2.086929e-01 -2.580582e-03 2.421863e-01 -3.122815e-01 5.304446e-01 -6.559188e-03 6.155764e-01 +> Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 +> Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 +> Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 +> Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 +> Transition dipole moment: 0 -> 5 4.514882e-02 -8.537772e-02 -1.273278e-01 1.598128e-01 1.147569e-01 -2.170086e-01 -3.236350e-01 4.062037e-01 +> Transition dipole moment: 0 -> 6 3.735909e-02 -1.311430e-01 7.623541e-02 1.562243e-01 9.495735e-02 -3.333323e-01 1.937711e-01 3.970826e-01 +> Transition dipole moment: 0 -> 7 -2.651965e-02 5.789726e-04 -1.215425e-03 2.655380e-02 -6.740624e-02 1.471602e-03 -3.089303e-03 6.749304e-02 +> Transition dipole moment: 0 -> 8 -1.003627e-01 1.023003e-03 8.541834e-04 1.003716e-01 -2.550966e-01 2.600215e-03 2.171118e-03 2.551191e-01 +> Transition dipole moment: 0 -> 9 3.120293e-02 1.650852e-04 -9.680240e-04 3.121838e-02 7.930995e-02 4.196047e-04 -2.460472e-03 7.934921e-02 +> Transition dipole moment: 0 -> 10 1.257083e-03 -2.126536e-03 -7.619254e-03 8.009709e-03 3.195187e-03 -5.405117e-03 -1.936621e-02 2.035865e-02 +> Transition dipole moment: 0 -> 11 4.473530e-03 -7.451257e-03 2.167732e-03 8.957275e-03 1.137058e-02 -1.893921e-02 5.509825e-03 2.276713e-02 +> Transition dipole moment: 0 -> 12 -1.975279e-03 -2.308046e-03 -4.712245e-02 4.722027e-02 -5.020660e-03 -5.866469e-03 -1.197733e-01 1.200220e-01 +> Transition dipole moment: 0 -> 13 1.314604e-01 6.600228e-01 -2.642123e-02 6.735058e-01 3.341390e-01 1.677611e+00 -6.715608e-02 1.711881e+00 +> Transition dipole moment: 0 -> 14 3.343420e-03 6.808852e-02 -6.488789e-03 6.847868e-02 8.498128e-03 1.730638e-01 -1.649286e-02 1.740555e-01 +> Transition dipole moment: 0 -> 15 -5.296090e-03 1.442949e-01 -3.203499e-03 1.444276e-01 -1.346132e-02 3.667610e-01 -8.142483e-03 3.670983e-01 +> Transition dipole moment: 0 -> 16 1.803801e-02 -6.888430e-03 1.697549e-02 2.570968e-02 4.584806e-02 -1.750864e-02 4.314739e-02 6.534749e-02 +> Transition dipole moment: 0 -> 17 -2.584907e-02 5.687129e-03 2.222518e-02 3.456120e-02 -6.570181e-02 1.445524e-02 5.649079e-02 8.784583e-02 +> Transition dipole moment: 0 -> 18 9.081985e-03 -1.847708e-03 5.796654e-03 1.093150e-02 2.308411e-02 -4.696407e-03 1.473363e-02 2.778510e-02 +> Transition dipole moment: 0 -> 19 1.093449e-02 -2.269174e-03 1.965818e-02 2.260876e-02 2.779270e-02 -5.767667e-03 4.996612e-02 5.746575e-02 +> Transition dipole moment: 0 -> 20 -1.217858e-01 2.595534e-01 -6.431507e-02 2.938302e-01 -3.095487e-01 6.597190e-01 -1.634726e-01 7.468419e-01 +> Transition dipole moment: 0 -> 21 -4.936688e-02 5.838431e-02 2.686133e-01 2.792828e-01 -1.254781e-01 1.483981e-01 6.827470e-01 7.098663e-01 +> Transition dipole moment: 0 -> 22 4.514490e-01 -1.158208e-01 -8.825028e-03 4.661529e-01 1.147469e+00 -2.943872e-01 -2.243099e-02 1.184843e+00 +> Transition dipole moment: 0 -> 23 -5.754146e-03 -1.332911e-03 1.428227e-01 1.429447e-01 -1.462558e-02 -3.387924e-03 3.630191e-01 3.633294e-01 +> Transition dipole moment: 0 -> 24 -2.099317e-02 5.013681e-03 3.490335e-02 4.103772e-02 -5.335934e-02 1.274351e-02 8.871549e-02 1.043075e-01 +> Transition dipole moment: 0 -> 25 1.233114e-02 -8.533739e-02 -4.747309e-03 8.635429e-02 3.134264e-02 -2.169060e-01 -1.206646e-02 2.194908e-01 +> Transition dipole moment: 0 -> 26 3.008945e-01 -1.226502e-01 -9.766178e-03 3.250783e-01 7.647976e-01 -3.117457e-01 -2.482315e-02 8.262669e-01 +> Transition dipole moment: 0 -> 27 6.270404e-02 1.996255e-02 1.915627e-03 6.583289e-02 1.593778e-01 5.073975e-02 4.869039e-03 1.673306e-01 +> Transition dipole moment: 0 -> 28 4.404367e-03 -3.137668e-03 -8.229951e-02 8.247698e-02 1.119479e-02 -7.975158e-03 -2.091845e-01 2.096356e-01 +> Transition dipole moment: 0 -> 29 3.206046e-01 -1.124799e-02 4.868631e-03 3.208388e-01 8.148958e-01 -2.858953e-02 1.237483e-02 8.154910e-01 +> Transition dipole moment: 0 -> 30 3.781628e-02 -4.067249e-03 -5.257167e-03 3.839598e-02 9.611942e-02 -1.033792e-02 -1.336239e-02 9.759288e-02 +> Transition dipole moment: 0 -> 31 3.403345e-02 -2.547838e-03 6.796894e-03 3.479893e-02 8.650443e-02 -6.475960e-03 1.727599e-02 8.845006e-02 +> Transition dipole moment: 0 -> 32 -6.516531e-03 2.564750e-04 8.285056e-02 8.310683e-02 -1.656337e-02 6.518947e-04 2.105852e-01 2.112365e-01 +> Transition dipole moment: 0 -> 33 6.853180e-02 -7.133215e-02 -4.391819e-04 9.891954e-02 1.741905e-01 -1.813083e-01 -1.116289e-03 2.514284e-01 +> Transition dipole moment: 0 -> 34 -6.377398e-04 5.125559e-03 -1.216751e-01 1.217847e-01 -1.620973e-03 1.302787e-02 -3.092674e-01 3.095459e-01 +> Transition dipole moment: 0 -> 35 1.901380e-02 3.752109e-02 2.232485e-02 4.762096e-02 4.832826e-02 9.536913e-02 5.674411e-02 1.210404e-01 +> Transition dipole moment: 0 -> 36 -6.990594e-02 -2.870909e-02 4.423130e-03 7.570084e-02 -1.776832e-01 -7.297123e-02 1.124248e-02 1.924124e-01 +> Transition dipole moment: 0 -> 37 1.864862e-02 6.727435e-03 1.485583e-02 2.477348e-02 4.740008e-02 1.709944e-02 3.775977e-02 6.296792e-02 +> Transition dipole moment: 0 -> 38 -7.241903e-03 3.183488e-03 4.247084e-03 8.978724e-03 -1.840709e-02 8.091621e-03 1.079501e-02 2.282164e-02 +> Transition dipole moment: 0 -> 39 -3.129959e-02 1.845318e-02 -1.348345e-04 3.633459e-02 -7.955564e-02 4.690330e-02 -3.427152e-04 9.235333e-02 +> Transition dipole moment: 0 -> 40 -6.741383e-01 -5.208998e-02 7.095841e-03 6.761850e-01 -1.713489e+00 -1.323996e-01 1.803583e-02 1.718691e+00 +> Transition dipole moment: 0 -> 41 1.904574e-02 -1.688451e-03 -2.072080e-01 2.080883e-01 4.840945e-02 -4.291615e-03 -5.266704e-01 5.289079e-01 +> Transition dipole moment: 0 -> 42 -2.365830e-01 3.049950e-01 -1.162497e-03 3.859985e-01 -6.013342e-01 7.752201e-01 -2.954773e-03 9.811104e-01 +> Transition dipole moment: 0 -> 43 3.955702e-01 -2.121183e-02 -5.587970e-03 3.961779e-01 1.005439e+00 -5.391510e-02 -1.420321e-02 1.006984e+00 +> Transition dipole moment: 0 -> 44 -3.935086e-03 2.780161e-02 1.456611e-01 1.483427e-01 -1.000199e-02 7.066465e-02 3.702336e-01 3.770497e-01 +> Transition dipole moment: 0 -> 45 -8.710054e-03 1.476861e-01 -3.729491e-02 1.525712e-01 -2.213875e-02 3.753808e-01 -9.479424e-02 3.877974e-01 +> Transition dipole moment: 0 -> 46 1.419660e-02 1.497047e-02 5.039968e-01 5.044189e-01 3.608416e-02 3.805114e-02 1.281032e+00 1.282105e+00 +> Transition dipole moment: 0 -> 47 -4.307469e-01 -3.909181e-02 2.713852e-03 4.325256e-01 -1.094850e+00 -9.936149e-02 6.897926e-03 1.099371e+00 +> Transition dipole moment: 0 -> 48 1.185276e-02 -1.076445e-03 -1.488089e-01 1.492841e-01 3.012671e-02 -2.736051e-03 -3.782346e-01 3.794423e-01 +> Transition dipole moment: 0 -> 49 -1.228610e-01 2.086929e-01 -2.580469e-03 2.421863e-01 -3.122815e-01 5.304446e-01 -6.558898e-03 6.155764e-01 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 @@ -77912,7 +77979,7 @@ < Error: -1.510670e-07 -4.110776e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 -> Error: 4.166374e-02 1.133737e+00 +> Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04 @@ -77921,14 +77988,14 @@ < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07 -> Atom coordinates: 0 C -2.879816e-05 3.788272e-02 -3.257471e-06 -1.523933e-05 2.004667e-02 -1.723780e-06 +> Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 -> Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843628e-03 -3.546071e-01 1.046723e+00 9.756059e-04 -> Atom coordinates: 3 H -7.045596e-01 -9.892285e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 +> Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 +> Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 -> Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.488256e-05 1.863561e+00 -1.048967e+00 -7.875511e-06 +> Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02 @@ -77939,14 +78006,14 @@ < Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03 < Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03 < Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04 -> Atom momenta: 0 C -1.363166e-03 4.496609e-03 -1.610081e-04 -1.135840e-01 3.746740e-01 -1.341579e-02 -> Atom momenta: 1 C 3.199211e-02 -1.783572e-03 -3.039851e-05 2.665701e+00 -1.486138e-01 -2.532916e-03 -> Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.948844e-04 -3.088803e+00 3.762202e+00 -1.623848e-02 -> Atom momenta: 3 H -3.812302e-02 -2.392035e-02 -3.526598e-02 -3.176550e+00 -1.993132e+00 -2.938492e+00 -> Atom momenta: 4 H -3.877383e-02 -2.471601e-02 3.526748e-02 -3.230779e+00 -2.059429e+00 2.938617e+00 -> Atom momenta: 5 H 2.797370e-02 3.591819e-02 -6.003325e-02 2.330872e+00 2.992836e+00 -5.002192e+00 -> Atom momenta: 6 H 2.674215e-02 3.616088e-02 6.048209e-02 2.228255e+00 3.013058e+00 5.039590e+00 -> Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.404489e-05 2.384889e+00 -5.941595e+00 -5.336456e-03 +> Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 +> Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 +> Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 +> Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 +> Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 +> Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 +> Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 +> Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 @@ -81731,17 +81798,17 @@ > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 -> Energy of MO: 9 unocc -2.455334e+00 -6.681358e+01 -> Energy of MO: 10 unocc -2.403986e+00 -6.541631e+01 +> Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 +> Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 -> Electronic energy(SCF): 3.868414e+00 1.052657e+02 +> Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 -> Total Dipole moment(SCF): 6.742153e+00 -1.677271e-01 -1.802021e-02 6.744263e+00 1.713685e+01 -4.263199e-01 -4.580282e-02 1.714221e+01 +> Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 -> Electronic Dipole moment(SCF): 6.769840e+00 -1.563915e-01 -3.875813e-03 6.771647e+00 1.720722e+01 -3.975077e-01 -9.851335e-03 1.721181e+01 +> Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 @@ -81750,7 +81817,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585805e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -81771,42 +81838,42 @@ < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) -> Excitation energies: 1 -5.249040e-02 -1.428348e+00 1.331241e-03 (6 -> 7) -> Excitation energies: 2 -3.473711e-02 -9.452525e-01 2.885378e-02 (6 -> 7) -> Excitation energies: 3 -1.892485e-02 -5.149754e-01 2.741326e-02 (6 -> 8) -> Excitation energies: 4 2.728472e-02 7.424608e-01 9.774370e-01 (6 -> 7) +> Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) +> Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) +> Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) +> Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 -> Total dipole moment: 0 6.742153e+00 -1.677271e-01 -1.802021e-02 6.744263e+00 1.713685e+01 -4.263199e-01 -4.580282e-02 1.714221e+01 -> Total dipole moment: 1 6.742155e+00 -1.677271e-01 -1.802021e-02 6.744265e+00 1.713685e+01 -4.263199e-01 -4.580280e-02 1.714222e+01 -> Total dipole moment: 2 6.743090e+00 -1.677384e-01 -1.801650e-02 6.745200e+00 1.713923e+01 -4.263486e-01 -4.579339e-02 1.714459e+01 -> Total dipole moment: 3 6.743121e+00 -1.677526e-01 -1.802542e-02 6.745232e+00 1.713931e+01 -4.263845e-01 -4.581606e-02 1.714467e+01 -> Total dipole moment: 4 7.813465e+00 -1.806380e-01 -1.374582e-02 7.815565e+00 1.985985e+01 -4.591362e-01 -3.493839e-02 1.986519e+01 +> Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 +> Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 +> Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 +> Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 +> Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 -> Electronic dipole moment: 0 6.769840e+00 -1.563915e-01 -3.875813e-03 6.771647e+00 1.720722e+01 -3.975077e-01 -9.851335e-03 1.721181e+01 -> Electronic dipole moment: 1 6.769842e+00 -1.563915e-01 -3.875805e-03 6.771649e+00 1.720723e+01 -3.975077e-01 -9.851315e-03 1.721182e+01 -> Electronic dipole moment: 2 6.770777e+00 -1.564028e-01 -3.872103e-03 6.772584e+00 1.720960e+01 -3.975364e-01 -9.841905e-03 1.721419e+01 -> Electronic dipole moment: 3 6.770808e+00 -1.564170e-01 -3.881020e-03 6.772616e+00 1.720968e+01 -3.975724e-01 -9.864572e-03 1.721428e+01 -> Electronic dipole moment: 4 7.841152e+00 -1.693024e-01 3.985849e-04 7.842979e+00 1.993022e+01 -4.303240e-01 1.013102e-03 1.993487e+01 +> Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 +> Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 +> Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 +> Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 +> Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 -> Transition dipole moment: 0 -> 1 -1.510862e-03 2.552347e-05 -1.538820e-06 1.511078e-03 -3.840229e-03 6.487421e-05 -3.911292e-06 3.840779e-03 -> Transition dipole moment: 0 -> 2 -3.270654e-02 5.078177e-04 -2.590469e-04 3.271151e-02 -8.313175e-02 1.290744e-03 -6.584316e-04 8.314438e-02 -> Transition dipole moment: 0 -> 3 -1.011518e-02 -8.816844e-05 -3.970090e-03 1.086675e-02 -2.571024e-02 -2.241019e-04 -1.009096e-02 2.762054e-02 -> Transition dipole moment: 0 -> 4 -1.109669e+00 1.934633e-02 -4.661826e-03 1.109848e+00 -2.820498e+00 4.917348e-02 -1.184918e-02 2.820952e+00 +> Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 +> Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 +> Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 +> Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 -> (inc. core rep.): 3.815923e+00 1.038374e+02 -> Total: 3.815923e+00 1.038374e+02 +> (inc. core rep.): 3.815926e+00 1.038375e+02 +> Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 @@ -81821,30 +81888,30 @@ < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 -> Energy of MO: 0 occ -3.526483e+00 -9.596126e+01 -> Energy of MO: 1 occ -3.075687e+00 -8.369436e+01 -> Energy of MO: 2 occ -2.775984e+00 -7.553897e+01 +> Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 +> Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 +> Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 -> Energy of MO: 4 occ -2.679879e+00 -7.292380e+01 -> Energy of MO: 5 occ -2.614653e+00 -7.114890e+01 -> Energy of MO: 6 occ -2.554014e+00 -6.949881e+01 -> Energy of MO: 7 unocc -2.490689e+00 -6.777564e+01 -> Energy of MO: 8 unocc -2.456841e+00 -6.685459e+01 -> Energy of MO: 9 unocc -2.454911e+00 -6.680206e+01 -> Energy of MO: 10 unocc -2.403526e+00 -6.540381e+01 -> Energy of MO: 11 unocc -2.054003e+00 -5.589270e+01 -> Energy of MO: 12 unocc -1.985426e+00 -5.402663e+01 -> Energy of MO: 13 unocc -1.966428e+00 -5.350967e+01 +> Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 +> Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 +> Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 +> Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 +> Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 +> Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 +> Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 +> Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 +> Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 +> Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 -> Electronic energy(SCF): 3.864659e+00 1.051636e+02 +> Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 -> Total Dipole moment(SCF): 6.744363e+00 -1.678113e-01 -1.799826e-02 6.746474e+00 1.714246e+01 -4.265340e-01 -4.574702e-02 1.714783e+01 +> Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 -> Electronic Dipole moment(SCF): 6.772240e+00 -1.564589e-01 -3.855108e-03 6.774048e+00 1.721332e+01 -3.976791e-01 -9.798708e-03 1.721792e+01 +> Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 -> Core Dipole moment: -2.787715e-02 -1.135240e-02 -1.414315e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 +> Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 @@ -81853,7 +81920,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597028e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -81874,48 +81941,48 @@ < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8) -> Excitation energies: 1 -5.247106e-02 -1.427822e+00 1.331931e-03 (6 -> 7) -> Excitation energies: 2 -3.466722e-02 -9.433507e-01 2.893300e-02 (6 -> 7) -> Excitation energies: 3 -1.897149e-02 -5.162446e-01 2.765079e-02 (6 -> 8) -> Excitation energies: 4 2.724788e-02 7.414586e-01 9.774591e-01 (6 -> 7) +> Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) +> Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) +> Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) +> Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905972e-03 2.947829e-02 -4.992504e-02 -5.498076e-02 9.927994e-03 7.492635e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022836e-02 -3.957786e-02 8.362406e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 -> Total dipole moment: 0 6.744363e+00 -1.678113e-01 -1.799826e-02 6.746474e+00 1.714246e+01 -4.265340e-01 -4.574702e-02 1.714783e+01 -> Total dipole moment: 1 6.744365e+00 -1.678114e-01 -1.799825e-02 6.746476e+00 1.714247e+01 -4.265340e-01 -4.574700e-02 1.714784e+01 -> Total dipole moment: 2 6.745306e+00 -1.678228e-01 -1.799453e-02 6.747417e+00 1.714486e+01 -4.265630e-01 -4.573753e-02 1.715023e+01 -> Total dipole moment: 3 6.745346e+00 -1.678372e-01 -1.800355e-02 6.747458e+00 1.714496e+01 -4.265998e-01 -4.576048e-02 1.715033e+01 -> Total dipole moment: 4 7.816813e+00 -1.807704e-01 -1.371902e-02 7.818915e+00 1.986836e+01 -4.594727e-01 -3.487029e-02 1.987370e+01 +> Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 +> Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 +> Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 +> Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 +> Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663990e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268874e-01 < Electronic dipole moment: 4 7.010021e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464961e-02 2.266599e-01 -> Electronic dipole moment: 0 6.772240e+00 -1.564589e-01 -3.855108e-03 6.774048e+00 1.721332e+01 -3.976791e-01 -9.798708e-03 1.721792e+01 -> Electronic dipole moment: 1 6.772242e+00 -1.564590e-01 -3.855100e-03 6.774050e+00 1.721333e+01 -3.976791e-01 -9.798688e-03 1.721792e+01 -> Electronic dipole moment: 2 6.773183e+00 -1.564704e-01 -3.851373e-03 6.774991e+00 1.721572e+01 -3.977081e-01 -9.789216e-03 1.722031e+01 -> Electronic dipole moment: 3 6.773224e+00 -1.564848e-01 -3.860400e-03 6.775032e+00 1.721582e+01 -3.977449e-01 -9.812161e-03 1.722042e+01 -> Electronic dipole moment: 4 7.844690e+00 -1.694180e-01 4.241290e-04 7.846519e+00 1.993922e+01 -4.306178e-01 1.078029e-03 1.994387e+01 +> Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 +> Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 +> Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 +> Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 +> Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 < Transition dipole moment: 0 -> 1 -1.337156e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398713e-01 -5.339514e-01 -1.840760e-01 6.591665e-01 < Transition dipole moment: 0 -> 2 -3.073793e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812804e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129499e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01 -> Transition dipole moment: 0 -> 1 -1.510918e-03 2.554126e-05 -1.539244e-06 1.511134e-03 -3.840371e-03 6.491942e-05 -3.912369e-06 3.840921e-03 -> Transition dipole moment: 0 -> 2 -3.278063e-02 5.094707e-04 -2.589000e-04 3.278561e-02 -8.332007e-02 1.294946e-03 -6.580583e-04 8.333273e-02 -> Transition dipole moment: 0 -> 3 -1.009938e-02 -8.851253e-05 -3.998247e-03 1.086238e-02 -2.567008e-02 -2.249765e-04 -1.016253e-02 2.760943e-02 -> Transition dipole moment: 0 -> 4 -1.109160e+00 1.934896e-02 -4.655737e-03 1.109338e+00 -2.819203e+00 4.918015e-02 -1.183371e-02 2.819657e+00 +> Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 +> Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 +> Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 +> Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 -> Core kinetic: 2.088166e-03 5.682233e-02 +> Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760287e-06 -> (inc. core rep.): 3.812188e+00 1.037357e+02 -> Total: 3.814276e+00 1.037926e+02 -> Error: 1.647578e-03 4.483325e-02 +> (inc. core rep.): 3.812190e+00 1.037358e+02 +> Total: 3.814278e+00 1.037926e+02 +> Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190872e-06 3.779228e-02 -2.719618e-07 2.217714e-06 1.999882e-02 -1.439160e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996223e-04 @@ -81924,14 +81991,14 @@ < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.054235e-08 1.860006e+00 -1.040105e+00 2.145409e-08 -> Atom coordinates: 0 C -1.222010e-06 3.779804e-02 -1.341256e-07 -6.466598e-07 2.000186e-02 -7.097622e-08 +> Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 -> Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887874e-03 -3.501845e-01 1.041326e+00 9.990199e-04 +> Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 -> Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.913526e-07 1.860143e+00 -1.040455e+00 -3.129303e-07 +> Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03 < Atom momenta: 1 C -1.153312e-03 3.515914e-04 1.631255e-05 -9.609822e-02 2.929589e-02 1.359222e-03 < Atom momenta: 2 H -2.814228e-04 3.214692e-04 -1.521317e-05 -2.344918e-02 2.678600e-02 -1.267618e-03 @@ -81940,14 +82007,14 @@ < Atom momenta: 5 H 2.122389e-04 -1.406589e-05 -1.740592e-05 1.768452e-02 -1.172022e-03 -1.450325e-03 < Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03 < Atom momenta: 7 H 2.237639e-04 -2.108896e-04 8.606623e-07 1.864483e-02 -1.757210e-02 7.171356e-05 -> Atom momenta: 0 C -3.083985e-04 8.947077e-04 -3.405416e-05 -2.569690e-02 7.455035e-02 -2.837519e-03 -> Atom momenta: 1 C 6.414933e-03 -3.550043e-04 -5.986051e-06 5.345158e-01 -2.958026e-02 -4.987798e-04 -> Atom momenta: 2 H -7.435220e-03 9.090418e-03 -3.942920e-05 -6.195299e-01 7.574471e-01 -3.285386e-03 -> Atom momenta: 3 H -7.643059e-03 -4.810090e-03 -7.095322e-03 -6.368478e-01 -4.007944e-01 -5.912084e-01 -> Atom momenta: 4 H -7.774103e-03 -4.971415e-03 7.097436e-03 -6.477669e-01 -4.142367e-01 5.913845e-01 -> Atom momenta: 5 H 5.620559e-03 7.209487e-03 -1.205011e-02 4.683257e-01 6.007210e-01 -1.004059e+00 -> Atom momenta: 6 H 5.373325e-03 7.257844e-03 1.214008e-02 4.477253e-01 6.047503e-01 1.011557e+00 -> Atom momenta: 7 H 5.751962e-03 -1.431595e-02 -1.262329e-05 4.792747e-01 -1.192858e+00 -1.051819e-03 +> Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 +> Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 +> Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 +> Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 +> Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 +> Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 +> Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 +> Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 @@ -81962,30 +82029,30 @@ < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 -> Energy of MO: 0 occ -3.524627e+00 -9.591076e+01 +> Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 -> Energy of MO: 2 occ -2.774712e+00 -7.550437e+01 +> Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 -> Energy of MO: 4 occ -2.678578e+00 -7.288840e+01 +> Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 -> Energy of MO: 7 unocc -2.489542e+00 -6.774444e+01 -> Energy of MO: 8 unocc -2.455570e+00 -6.682001e+01 -> Energy of MO: 9 unocc -2.453642e+00 -6.676752e+01 -> Energy of MO: 10 unocc -2.402151e+00 -6.536638e+01 -> Energy of MO: 11 unocc -2.052532e+00 -5.585268e+01 +> Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 +> Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 +> Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 +> Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 +> Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 -> Energy of MO: 13 unocc -1.964941e+00 -5.346919e+01 +> Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 -> Electronic energy(SCF): 3.853391e+00 1.048569e+02 +> Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 -> Total Dipole moment(SCF): 6.750989e+00 -1.680663e-01 -1.800607e-02 6.753105e+00 1.715931e+01 -4.271819e-01 -4.576688e-02 1.716468e+01 +> Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 -> Electronic Dipole moment(SCF): 6.779437e+00 -1.566634e-01 -3.866661e-03 6.781248e+00 1.723161e+01 -3.981987e-01 -9.828075e-03 1.723622e+01 +> Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 -> Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413941e-02 3.375261e-02 -7.230769e-02 -2.898317e-02 -3.593880e-02 8.579058e-02 +> Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 @@ -81994,8 +82061,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630721e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547219e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -82015,48 +82082,48 @@ < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8) -> Excitation energies: 1 -5.241515e-02 -1.426300e+00 1.331352e-03 (6 -> 7) -> Excitation energies: 2 -3.445763e-02 -9.376473e-01 2.916096e-02 (6 -> 7) -> Excitation energies: 3 -1.911226e-02 -5.200753e-01 2.835765e-02 (6 -> 8) -> Excitation energies: 4 2.713722e-02 7.384473e-01 9.775259e-01 (6 -> 7) +> Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) +> Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) +> Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) +> Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02 < Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 -> Total dipole moment: 0 6.750989e+00 -1.680663e-01 -1.800607e-02 6.753105e+00 1.715931e+01 -4.271819e-01 -4.576688e-02 1.716468e+01 -> Total dipole moment: 1 6.750991e+00 -1.680663e-01 -1.800606e-02 6.753107e+00 1.715931e+01 -4.271820e-01 -4.576686e-02 1.716469e+01 -> Total dipole moment: 2 6.751950e+00 -1.680780e-01 -1.800228e-02 6.754065e+00 1.716175e+01 -4.272117e-01 -4.575724e-02 1.716713e+01 -> Total dipole moment: 3 6.752020e+00 -1.680935e-01 -1.801166e-02 6.754136e+00 1.716193e+01 -4.272511e-01 -4.578109e-02 1.716730e+01 -> Total dipole moment: 4 7.826854e+00 -1.811636e-01 -1.372770e-02 7.828962e+00 1.989388e+01 -4.604720e-01 -3.489235e-02 1.989924e+01 +> Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 +> Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 +> Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 +> Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 +> Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 < Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01 -> Electronic dipole moment: 0 6.779437e+00 -1.566634e-01 -3.866661e-03 6.781248e+00 1.723161e+01 -3.981987e-01 -9.828075e-03 1.723622e+01 -> Electronic dipole moment: 1 6.779439e+00 -1.566634e-01 -3.866653e-03 6.781250e+00 1.723162e+01 -3.981988e-01 -9.828055e-03 1.723622e+01 -> Electronic dipole moment: 2 6.780398e+00 -1.566751e-01 -3.862869e-03 6.782209e+00 1.723406e+01 -3.982285e-01 -9.818436e-03 1.723866e+01 -> Electronic dipole moment: 3 6.780468e+00 -1.566906e-01 -3.872254e-03 6.782279e+00 1.723423e+01 -3.982679e-01 -9.842290e-03 1.723884e+01 -> Electronic dipole moment: 4 7.855302e+00 -1.697608e-01 4.117070e-04 7.857136e+00 1.996619e+01 -4.314889e-01 1.046455e-03 1.997085e+01 +> Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 +> Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 +> Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 +> Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 +> Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00 < Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 -> Transition dipole moment: 0 -> 1 -1.508061e-03 2.553815e-05 -1.514945e-06 1.508278e-03 -3.833110e-03 6.491152e-05 -3.850606e-06 3.833662e-03 -> Transition dipole moment: 0 -> 2 -3.299066e-02 5.136987e-04 -2.590872e-04 3.299568e-02 -8.385392e-02 1.305692e-03 -6.585340e-04 8.386667e-02 -> Transition dipole moment: 0 -> 3 -1.003899e-02 -9.047809e-05 -4.081349e-03 1.083729e-02 -2.551658e-02 -2.299724e-04 -1.037376e-02 2.754566e-02 -> Transition dipole moment: 0 -> 4 -1.107619e+00 1.935270e-02 -4.620935e-03 1.107798e+00 -2.815288e+00 4.918967e-02 -1.174525e-02 2.815742e+00 +> Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 +> Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 +> Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 +> Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 -> Core kinetic: 8.344037e-03 2.270546e-01 +> Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536696e-07 -4.181595e-06 -> (inc. core rep.): 3.800976e+00 1.034306e+02 -> Total: 3.809320e+00 1.036577e+02 -> Error: 6.603657e-03 1.796961e-01 +> (inc. core rep.): 3.800978e+00 1.034307e+02 +> Total: 3.809322e+00 1.036577e+02 +> Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 @@ -82065,14 +82132,14 @@ < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614483e-07 1.860022e+00 -1.040121e+00 8.543475e-08 -> Atom coordinates: 0 C -4.853132e-06 3.780860e-02 -5.358955e-07 -2.568167e-06 2.000745e-02 -2.835837e-07 +> Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 -> Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882330e-03 -3.507381e-01 1.042002e+00 9.960860e-04 +> Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 -> Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.367954e-06 1.860571e+00 -1.041521e+00 -1.253067e-06 +> Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02 @@ -82083,14 +82150,14 @@ < Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03 < Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03 < Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04 -> Atom momenta: 0 C -6.079159e-04 1.790595e-03 -6.768724e-05 -5.065379e-02 1.491990e-01 -5.639950e-03 -> Atom momenta: 1 C 1.282588e-02 -7.104457e-04 -1.199860e-05 1.068700e+00 -5.919696e-02 -9.997675e-04 -> Atom momenta: 2 H -1.486511e-02 1.816571e-02 -7.872936e-05 -1.238616e+00 1.513634e+00 -6.560021e-03 -> Atom momenta: 3 H -1.528149e-02 -9.613635e-03 -1.418003e-02 -1.273310e+00 -8.010435e-01 -1.181532e+00 -> Atom momenta: 4 H -1.554336e-02 -9.935740e-03 1.418383e-02 -1.295130e+00 -8.278825e-01 1.181849e+00 -> Atom momenta: 5 H 1.123463e-02 1.441243e-02 -2.408922e-02 9.361109e-01 1.200897e+00 -2.007202e+00 -> Atom momenta: 6 H 1.074039e-02 1.450919e-02 2.426912e-02 8.949287e-01 1.208959e+00 2.022193e+00 -> Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.529327e-05 9.579715e-01 -2.384566e+00 -2.107529e-03 +> Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 +> Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 +> Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 +> Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 +> Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 +> Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 +> Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 +> Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 @@ -82112,23 +82179,23 @@ > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 -> Energy of MO: 7 unocc -2.487629e+00 -6.769236e+01 +> Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 -> Energy of MO: 13 unocc -1.962462e+00 -5.340172e+01 +> Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 -> Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.802284e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.580949e-02 1.719278e+01 +> Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 -> Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.889617e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.886422e-03 1.726673e+01 +> Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02 -> Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413322e-02 3.458409e-02 -7.472736e-02 -2.919711e-02 -3.592307e-02 8.790402e-02 +> Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 @@ -82158,48 +82225,48 @@ < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8) -> Excitation energies: 1 -5.232209e-02 -1.423768e+00 1.329443e-03 (6 -> 7) -> Excitation energies: 2 -3.410530e-02 -9.280597e-01 2.954650e-02 (6 -> 7) -> Excitation energies: 3 -1.934668e-02 -5.264541e-01 2.952324e-02 (6 -> 8) -> Excitation energies: 4 2.695224e-02 7.334137e-01 9.776368e-01 (6 -> 7) +> Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) +> Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) +> Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) +> Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02 < Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01 -> Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.802284e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.580949e-02 1.719278e+01 -> Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.802283e-02 6.764160e+00 1.718739e+01 -4.282635e-01 -4.580947e-02 1.719278e+01 -> Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.801895e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.579961e-02 1.719530e+01 -> Total dipole moment: 3 6.763145e+00 -1.685212e-01 -1.802894e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.582501e-02 1.719560e+01 -> Total dipole moment: 4 7.843588e+00 -1.818188e-01 -1.374754e-02 7.845707e+00 1.993642e+01 -4.621373e-01 -3.494277e-02 1.994180e+01 +> Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 +> Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 +> Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 +> Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 +> Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 < Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 < Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01 -> Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.889617e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.886422e-03 1.726673e+01 -> Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.889609e-03 6.793253e+00 1.726212e+01 -3.990664e-01 -9.886402e-03 1.726673e+01 -> Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.885728e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.876536e-03 1.726924e+01 -> Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.895723e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.901942e-03 1.726955e+01 -> Electronic dipole moment: 4 7.872988e+00 -1.703317e-01 3.856788e-04 7.874831e+00 2.001114e+01 -4.329402e-01 9.802979e-04 2.001583e+01 +> Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 +> Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 +> Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 +> Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 +> Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 -> Transition dipole moment: 0 -> 1 -1.502179e-03 2.551220e-05 -1.471658e-06 1.502396e-03 -3.818159e-03 6.484555e-05 -3.740583e-06 3.818712e-03 -> Transition dipole moment: 0 -> 2 -3.334408e-02 5.208254e-04 -2.592745e-04 3.334915e-02 -8.475221e-02 1.323806e-03 -6.590101e-04 8.476511e-02 -> Transition dipole moment: 0 -> 3 -9.938604e-03 -9.362211e-05 -4.215971e-03 1.079625e-02 -2.526142e-02 -2.379637e-04 -1.071593e-02 2.744134e-02 -> Transition dipole moment: 0 -> 4 -1.105007e+00 1.935687e-02 -4.562168e-03 1.105186e+00 -2.808649e+00 4.920025e-02 -1.159588e-02 2.809104e+00 +> Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 +> Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 +> Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 +> Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 -> Core kinetic: 1.874187e-02 5.099962e-01 +> Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159960e-07 -3.156437e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 -> Error: 1.489323e-02 4.052686e-01 +> Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 @@ -82208,14 +82275,14 @@ < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07 -> Atom coordinates: 0 C -1.078852e-05 3.782622e-02 -1.199290e-06 -5.709037e-06 2.001677e-02 -6.346370e-07 +> Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 -> Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873105e-03 -3.516602e-01 1.043129e+00 9.912047e-04 -> Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698066e-01 -5.215737e-01 -9.215837e-01 +> Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 +> Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 -> Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.336018e-06 1.861284e+00 -1.043296e+00 -2.823699e-06 +> Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02 @@ -82226,14 +82293,14 @@ < Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03 < Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03 < Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04 -> Atom momenta: 0 C -8.896146e-04 2.688817e-03 -1.003488e-04 -7.412597e-02 2.240422e-01 -8.361435e-03 -> Atom momenta: 1 C 1.922872e-02 -1.066757e-03 -1.805405e-05 1.602208e+00 -8.888617e-02 -1.504330e-03 -> Atom momenta: 2 H -2.228438e-02 2.721084e-02 -1.178289e-04 -1.856816e+00 2.267308e+00 -9.817937e-03 -> Atom momenta: 3 H -2.291070e-02 -1.440412e-02 -2.124361e-02 -1.909004e+00 -1.200205e+00 -1.770096e+00 -> Atom momenta: 4 H -2.330294e-02 -1.488592e-02 2.124817e-02 -1.941687e+00 -1.240350e+00 1.770476e+00 -> Atom momenta: 5 H 1.683575e-02 2.160238e-02 -3.610646e-02 1.402817e+00 1.799990e+00 -3.008524e+00 -> Atom momenta: 6 H 1.609497e-02 2.174763e-02 3.637618e-02 1.341092e+00 1.812092e+00 3.030998e+00 -> Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.805437e-05 1.435516e+00 -3.573991e+00 -3.170831e-03 +> Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 +> Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 +> Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 +> Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 +> Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 +> Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 +> Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 +> Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 @@ -82250,28 +82317,28 @@ < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 -> Energy of MO: 2 occ -2.769617e+00 -7.536571e+01 -> Energy of MO: 3 occ -2.767767e+00 -7.531539e+01 -> Energy of MO: 4 occ -2.673369e+00 -7.274666e+01 +> Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 +> Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 +> Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 -> Energy of MO: 7 unocc -2.484944e+00 -6.761932e+01 -> Energy of MO: 8 unocc -2.450482e+00 -6.668153e+01 +> Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 +> Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 -> Energy of MO: 10 unocc -2.396637e+00 -6.521634e+01 -> Energy of MO: 11 unocc -2.046644e+00 -5.569246e+01 +> Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 +> Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 -> Energy of MO: 13 unocc -1.958990e+00 -5.330725e+01 +> Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 -> Electronic energy(SCF): 3.808316e+00 1.036304e+02 +> Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 -> Total Dipole moment(SCF): 6.777501e+00 -1.690877e-01 -1.806691e-02 6.779634e+00 1.722669e+01 -4.297782e-01 -4.592152e-02 1.723212e+01 +> Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 -> Electronic Dipole moment(SCF): 6.808235e+00 -1.574827e-01 -3.942258e-03 6.810057e+00 1.730481e+01 -4.002811e-01 -1.002022e-02 1.730944e+01 +> Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 -> Core Dipole moment: -3.073381e-02 -1.160503e-02 -1.412465e-02 3.575961e-02 -7.811758e-02 -2.949704e-02 -3.590129e-02 9.089188e-02 +> Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 @@ -82280,7 +82347,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765884e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -82301,48 +82368,48 @@ < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) -> Excitation energies: 1 -5.219236e-02 -1.420238e+00 1.324001e-03 (6 -> 7) -> Excitation energies: 2 -3.360610e-02 -9.144758e-01 3.009706e-02 (6 -> 7) -> Excitation energies: 3 -1.967423e-02 -5.353672e-01 3.112883e-02 (6 -> 8) -> Excitation energies: 4 2.669217e-02 7.263368e-01 9.777908e-01 (6 -> 7) +> Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) +> Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) +> Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) +> Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02 < Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 -> Total dipole moment: 0 6.777501e+00 -1.690877e-01 -1.806691e-02 6.779634e+00 1.722669e+01 -4.297782e-01 -4.592152e-02 1.723212e+01 -> Total dipole moment: 1 6.777503e+00 -1.690877e-01 -1.806690e-02 6.779636e+00 1.722670e+01 -4.297782e-01 -4.592150e-02 1.723212e+01 -> Total dipole moment: 2 6.778537e+00 -1.691007e-01 -1.806289e-02 6.780670e+00 1.722933e+01 -4.298112e-01 -4.591129e-02 1.723475e+01 -> Total dipole moment: 3 6.778727e+00 -1.691204e-01 -1.807377e-02 6.780861e+00 1.722981e+01 -4.298614e-01 -4.593895e-02 1.723523e+01 -> Total dipole moment: 4 7.867011e+00 -1.827357e-01 -1.380263e-02 7.869145e+00 1.999595e+01 -4.644679e-01 -3.508280e-02 2.000138e+01 +> Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 +> Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 +> Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 +> Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 +> Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 < Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01 -> Electronic dipole moment: 0 6.808235e+00 -1.574827e-01 -3.942258e-03 6.810057e+00 1.730481e+01 -4.002811e-01 -1.002022e-02 1.730944e+01 -> Electronic dipole moment: 1 6.808237e+00 -1.574827e-01 -3.942251e-03 6.810059e+00 1.730482e+01 -4.002812e-01 -1.002020e-02 1.730945e+01 -> Electronic dipole moment: 2 6.809271e+00 -1.574957e-01 -3.938234e-03 6.811093e+00 1.730744e+01 -4.003142e-01 -1.001000e-02 1.731207e+01 -> Electronic dipole moment: 3 6.809461e+00 -1.575154e-01 -3.949117e-03 6.811284e+00 1.730793e+01 -4.003643e-01 -1.003766e-02 1.731256e+01 -> Electronic dipole moment: 4 7.897745e+00 -1.711307e-01 3.220206e-04 7.899599e+00 2.007407e+01 -4.349709e-01 8.184949e-04 2.007878e+01 +> Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 +> Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 +> Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 +> Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 +> Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01 < Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 -> Transition dipole moment: 0 -> 1 -1.490722e-03 2.541909e-05 -1.399981e-06 1.490940e-03 -3.789039e-03 6.460890e-05 -3.558398e-06 3.789591e-03 -> Transition dipole moment: 0 -> 2 -3.384457e-02 5.309281e-04 -2.593243e-04 3.384973e-02 -8.602434e-02 1.349485e-03 -6.591369e-04 8.603745e-02 -> Transition dipole moment: 0 -> 3 -9.797794e-03 -9.762851e-05 -4.396459e-03 1.073942e-02 -2.490351e-02 -2.481470e-04 -1.117469e-02 2.729689e-02 -> Transition dipole moment: 0 -> 4 -1.101259e+00 1.936062e-02 -4.475121e-03 1.101438e+00 -2.799121e+00 4.920980e-02 -1.137462e-02 2.799576e+00 +> Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 +> Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 +> Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 +> Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 < Core kinetic: 2.165783e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 -> Core kinetic: 3.323918e-02 9.044914e-01 +> Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324459e-07 -3.604065e-06 -> (inc. core rep.): 3.756124e+00 1.022101e+02 -> Total: 3.789363e+00 1.031146e+02 -> Error: 2.656046e-02 7.227526e-01 +> (inc. core rep.): 3.756123e+00 1.022101e+02 +> Total: 3.789362e+00 1.031146e+02 +> Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 @@ -82351,14 +82418,14 @@ < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07 -> Atom coordinates: 0 C -1.885261e-05 3.785092e-02 -2.115041e-06 -9.976371e-06 2.002984e-02 -1.119232e-06 +> Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 -> Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860227e-03 -3.529502e-01 1.044703e+00 9.843896e-04 -> Atom coordinates: 3 H -7.013397e-01 -9.872068e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 -> Atom coordinates: 4 H -7.050283e-01 -9.878943e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 -> Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228600e-01 -9.054803e-01 +> Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 +> Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 +> Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 +> Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 -> Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.506425e-06 1.862281e+00 -1.045779e+00 -5.030584e-06 +> Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02 @@ -82369,14 +82436,14 @@ < Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03 < Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03 < Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04 -> Atom momenta: 0 C -1.144437e-03 3.590484e-03 -1.316840e-04 -9.535870e-02 2.991723e-01 -1.097239e-02 -> Atom momenta: 1 C 2.561906e-02 -1.424344e-03 -2.417719e-05 2.134674e+00 -1.186816e-01 -2.014533e-03 -> Atom momenta: 2 H -2.968772e-02 3.621100e-02 -1.565399e-04 -2.473691e+00 3.017234e+00 -1.304348e-02 -> Atom momenta: 3 H -3.052605e-02 -1.917515e-02 -2.827565e-02 -2.543543e+00 -1.597744e+00 -2.356031e+00 -> Atom momenta: 4 H -3.104804e-02 -1.981495e-02 2.827962e-02 -2.587037e+00 -1.651055e+00 2.356362e+00 -> Atom momenta: 5 H 2.241754e-02 2.877299e-02 -4.809122e-02 1.867912e+00 2.397472e+00 -4.007138e+00 -> Atom momenta: 6 H 2.143091e-02 2.896688e-02 4.845061e-02 1.785702e+00 2.413627e+00 4.037083e+00 -> Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.096131e-05 1.911341e+00 -4.760024e+00 -4.246284e-03 +> Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 +> Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 +> Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 +> Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 +> Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 +> Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 +> Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 +> Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 @@ -82391,30 +82458,30 @@ < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 -> Energy of MO: 0 occ -3.511643e+00 -9.555742e+01 +> Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 -> Energy of MO: 2 occ -2.765785e+00 -7.526145e+01 -> Energy of MO: 3 occ -2.763945e+00 -7.521138e+01 -> Energy of MO: 4 occ -2.669457e+00 -7.264020e+01 -> Energy of MO: 5 occ -2.604021e+00 -7.085957e+01 +> Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 +> Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 +> Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 +> Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 -> Energy of MO: 7 unocc -2.481485e+00 -6.752519e+01 -> Energy of MO: 8 unocc -2.446660e+00 -6.657754e+01 +> Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 +> Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 -> Energy of MO: 10 unocc -2.392489e+00 -6.510347e+01 -> Energy of MO: 11 unocc -2.042223e+00 -5.557216e+01 -> Energy of MO: 12 unocc -1.973804e+00 -5.371036e+01 -> Energy of MO: 13 unocc -1.954525e+00 -5.318575e+01 +> Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 +> Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 +> Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 +> Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 -> Electronic energy(SCF): 3.774510e+00 1.027105e+02 +> Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 -> Total Dipole moment(SCF): 6.797385e+00 -1.698543e-01 -1.812586e-02 6.799531e+00 1.727723e+01 -4.317267e-01 -4.607136e-02 1.728269e+01 +> Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 -> Electronic Dipole moment(SCF): 6.829836e+00 -1.580973e-01 -4.012070e-03 6.831666e+00 1.735971e+01 -4.018434e-01 -1.019767e-02 1.736437e+01 +> Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02 -> Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411379e-02 3.728890e-02 -8.248099e-02 -2.988335e-02 -3.587369e-02 9.477895e-02 +> Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 @@ -82423,8 +82490,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867631e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554952e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -82444,48 +82511,48 @@ < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8) -> Excitation energies: 1 -5.202644e-02 -1.415723e+00 1.312845e-03 (6 -> 7) -> Excitation energies: 2 -3.295387e-02 -8.967276e-01 3.083156e-02 (6 -> 7) -> Excitation energies: 3 -2.009422e-02 -5.467960e-01 3.314838e-02 (6 -> 8) -> Excitation energies: 4 2.635613e-02 7.171927e-01 9.779868e-01 (6 -> 7) +> Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) +> Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) +> Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) +> Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02 < Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 -> Total dipole moment: 0 6.797385e+00 -1.698543e-01 -1.812586e-02 6.799531e+00 1.727723e+01 -4.317267e-01 -4.607136e-02 1.728269e+01 -> Total dipole moment: 1 6.797387e+00 -1.698544e-01 -1.812586e-02 6.799533e+00 1.727724e+01 -4.317268e-01 -4.607134e-02 1.728269e+01 -> Total dipole moment: 2 6.798481e+00 -1.698684e-01 -1.812166e-02 6.800627e+00 1.728002e+01 -4.317624e-01 -4.606068e-02 1.728547e+01 -> Total dipole moment: 3 6.798766e+00 -1.698915e-01 -1.813372e-02 6.800913e+00 1.728074e+01 -4.318211e-01 -4.609134e-02 1.728620e+01 -> Total dipole moment: 4 7.897108e+00 -1.839151e-01 -1.388073e-02 7.899262e+00 2.007245e+01 -4.674658e-01 -3.528130e-02 2.007792e+01 +> Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 +> Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 +> Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 +> Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 +> Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 < Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 < Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01 -> Electronic dipole moment: 0 6.829836e+00 -1.580973e-01 -4.012070e-03 6.831666e+00 1.735971e+01 -4.018434e-01 -1.019767e-02 1.736437e+01 -> Electronic dipole moment: 1 6.829838e+00 -1.580973e-01 -4.012062e-03 6.831668e+00 1.735972e+01 -4.018435e-01 -1.019765e-02 1.736437e+01 -> Electronic dipole moment: 2 6.830932e+00 -1.581114e-01 -4.007868e-03 6.832763e+00 1.736250e+01 -4.018791e-01 -1.018699e-02 1.736715e+01 -> Electronic dipole moment: 3 6.831217e+00 -1.581344e-01 -4.019931e-03 6.833048e+00 1.736322e+01 -4.019377e-01 -1.021765e-02 1.736788e+01 -> Electronic dipole moment: 4 7.929559e+00 -1.721581e-01 2.330640e-04 7.931427e+00 2.015493e+01 -4.375824e-01 5.923898e-04 2.015968e+01 +> Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 +> Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 +> Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 +> Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 +> Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01 < Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 -> Transition dipole moment: 0 -> 1 -1.471186e-03 2.521287e-05 -1.300006e-06 1.471402e-03 -3.739382e-03 6.408474e-05 -3.304286e-06 3.739933e-03 -> Transition dipole moment: 0 -> 2 -3.450662e-02 5.444850e-04 -2.587243e-04 3.451189e-02 -8.770710e-02 1.383943e-03 -6.576116e-04 8.772048e-02 -> Transition dipole moment: 0 -> 3 -9.621102e-03 -1.017593e-04 -4.615011e-03 1.067119e-02 -2.445441e-02 -2.586463e-04 -1.173019e-02 2.712346e-02 -> Transition dipole moment: 0 -> 4 -1.096278e+00 1.936057e-02 -4.362023e-03 1.096458e+00 -2.786463e+00 4.920966e-02 -1.108716e-02 2.786919e+00 +> Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 +> Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 +> Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 +> Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 -> Core kinetic: 5.177741e-02 1.408946e+00 +> Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510680e-07 -4.110801e-06 -> (inc. core rep.): 3.722483e+00 1.012947e+02 -> Total: 3.774261e+00 1.027037e+02 -> Error: 4.166279e-02 1.133711e+00 +> (inc. core rep.): 3.722485e+00 1.012948e+02 +> Total: 3.774262e+00 1.027037e+02 +> Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04 @@ -82494,14 +82561,14 @@ < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07 -> Atom coordinates: 0 C -2.879802e-05 3.788272e-02 -3.271543e-06 -1.523926e-05 2.004667e-02 -1.731226e-06 -> Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778860e-03 1.494134e+00 -1.501852e-02 1.999686e-03 -> Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843741e-03 -3.546071e-01 1.046723e+00 9.756656e-04 -> Atom coordinates: 3 H -7.045595e-01 -9.892285e-01 -1.746845e+00 -3.728368e-01 -5.234772e-01 -9.243906e-01 -> Atom coordinates: 4 H -7.083032e-01 -9.899834e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 +> Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 +> Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 +> Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 +> Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 +> Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 -> Atom coordinates: 6 H 3.464486e+00 9.987125e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 -> Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.489565e-05 1.863561e+00 -1.048967e+00 -7.882439e-06 +> Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 +> Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02 @@ -82512,14 +82579,14 @@ < Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03 < Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03 < Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04 -> Atom momenta: 0 C -1.363160e-03 4.496638e-03 -1.616123e-04 -1.135835e-01 3.746765e-01 -1.346613e-02 -> Atom momenta: 1 C 3.199211e-02 -1.783570e-03 -3.040388e-05 2.665701e+00 -1.486136e-01 -2.533364e-03 -> Atom momenta: 2 H -3.706992e-02 4.515164e-02 -1.945069e-04 -3.088802e+00 3.762201e+00 -1.620703e-02 -> Atom momenta: 3 H -3.812290e-02 -2.392049e-02 -3.526584e-02 -3.176541e+00 -1.993143e+00 -2.938480e+00 -> Atom momenta: 4 H -3.877396e-02 -2.471591e-02 3.526760e-02 -3.230789e+00 -2.059421e+00 2.938626e+00 -> Atom momenta: 5 H 2.797373e-02 3.591817e-02 -6.003324e-02 2.330874e+00 2.992834e+00 -5.002191e+00 -> Atom momenta: 6 H 2.674212e-02 3.616091e-02 6.048209e-02 2.228252e+00 3.013060e+00 5.039590e+00 -> Atom momenta: 7 H 2.862197e-02 -7.130739e-02 -6.408427e-05 2.384888e+00 -5.941595e+00 -5.339738e-03 +> Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 +> Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 +> Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 +> Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 +> Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 +> Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 +> Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 +> Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 @@ -85024,16 +85091,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x51d8da] -> ../src/molds(+0xd9fe) [0x51d9fe] -> ../src/molds(+0x57c6c) [0x567c6c] -> ../src/molds(+0x8b06c) [0x59b06c] -> ../src/molds(+0x8d3e2) [0x59d3e2] -> ../src/molds(+0x8b414) [0x59b414] -> ../src/molds(+0x939c6) [0x5a39c6] -> ../src/molds(+0x93e5a) [0x5a3e5a] -> ../src/molds(+0xcdd0) [0x51cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf732da20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x8b06c) [0x53b06c] +> ../src/molds(+0x8d3e2) [0x53d3e2] +> ../src/molds(+0x8b414) [0x53b414] +> ../src/molds(+0x939c6) [0x5439c6] +> ../src/molds(+0x93e5a) [0x543e5a] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6398a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -86713,16 +86780,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x94d8da] -> ../src/molds(+0xd9fe) [0x94d9fe] -> ../src/molds(+0x57c6c) [0x997c6c] -> ../src/molds(+0x8b06c) [0x9cb06c] -> ../src/molds(+0x8d3e2) [0x9cd3e2] -> ../src/molds(+0x8b414) [0x9cb414] -> ../src/molds(+0x939c6) [0x9d39c6] -> ../src/molds(+0x93e5a) [0x9d3e5a] -> ../src/molds(+0xcdd0) [0x94cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6d29a20] +> ../src/molds(+0xd8da) [0x4cd8da] +> ../src/molds(+0xd9fe) [0x4cd9fe] +> ../src/molds(+0x57c6c) [0x517c6c] +> ../src/molds(+0x8b06c) [0x54b06c] +> ../src/molds(+0x8d3e2) [0x54d3e2] +> ../src/molds(+0x8b414) [0x54b414] +> ../src/molds(+0x939c6) [0x5539c6] +> ../src/molds(+0x93e5a) [0x553e5a] +> ../src/molds(+0xcdd0) [0x4ccdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63fca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -88402,16 +88469,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x8ad8da] -> ../src/molds(+0xd9fe) [0x8ad9fe] -> ../src/molds(+0x57c6c) [0x8f7c6c] -> ../src/molds(+0x8b06c) [0x92b06c] -> ../src/molds(+0x8d3e2) [0x92d3e2] -> ../src/molds(+0x8b414) [0x92b414] -> ../src/molds(+0x939c6) [0x9339c6] -> ../src/molds(+0x93e5a) [0x933e5a] -> ../src/molds(+0xcdd0) [0x8acdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf72a6a20] +> ../src/molds(+0xd8da) [0x40d8da] +> ../src/molds(+0xd9fe) [0x40d9fe] +> ../src/molds(+0x57c6c) [0x457c6c] +> ../src/molds(+0x8b06c) [0x48b06c] +> ../src/molds(+0x8d3e2) [0x48d3e2] +> ../src/molds(+0x8b414) [0x48b414] +> ../src/molds(+0x939c6) [0x4939c6] +> ../src/molds(+0x93e5a) [0x493e5a] +> ../src/molds(+0xcdd0) [0x40cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6406a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -89117,16 +89184,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xbfd8da] -> ../src/molds(+0xd9fe) [0xbfd9fe] -> ../src/molds(+0x57c6c) [0xc47c6c] -> ../src/molds(+0x8b06c) [0xc7b06c] -> ../src/molds(+0x8c500) [0xc7c500] -> ../src/molds(+0x8b414) [0xc7b414] -> ../src/molds(+0x939c6) [0xc839c6] -> ../src/molds(+0x93e5a) [0xc83e5a] -> ../src/molds(+0xcdd0) [0xbfcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6feda20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x8b06c) [0x53b06c] +> ../src/molds(+0x8c500) [0x53c500] +> ../src/molds(+0x8b414) [0x53b414] +> ../src/molds(+0x939c6) [0x5439c6] +> ../src/molds(+0x93e5a) [0x543e5a] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb631da20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -89826,16 +89893,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xaed8da] -> ../src/molds(+0xd9fe) [0xaed9fe] -> ../src/molds(+0x57c6c) [0xb37c6c] -> ../src/molds(+0x8b06c) [0xb6b06c] -> ../src/molds(+0x8c500) [0xb6c500] -> ../src/molds(+0x8b414) [0xb6b414] -> ../src/molds(+0x939c6) [0xb739c6] -> ../src/molds(+0x93e5a) [0xb73e5a] -> ../src/molds(+0xcdd0) [0xaecdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e7ea20] +> ../src/molds(+0xd8da) [0x41d8da] +> ../src/molds(+0xd9fe) [0x41d9fe] +> ../src/molds(+0x57c6c) [0x467c6c] +> ../src/molds(+0x8b06c) [0x49b06c] +> ../src/molds(+0x8c500) [0x49c500] +> ../src/molds(+0x8b414) [0x49b414] +> ../src/molds(+0x939c6) [0x4a39c6] +> ../src/molds(+0x93e5a) [0x4a3e5a] +> ../src/molds(+0xcdd0) [0x41cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6383a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -90535,16 +90602,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xb1d8da] -> ../src/molds(+0xd9fe) [0xb1d9fe] -> ../src/molds(+0x57c6c) [0xb67c6c] -> ../src/molds(+0x8b06c) [0xb9b06c] -> ../src/molds(+0x8c500) [0xb9c500] -> ../src/molds(+0x8b414) [0xb9b414] -> ../src/molds(+0x939c6) [0xba39c6] -> ../src/molds(+0x93e5a) [0xba3e5a] -> ../src/molds(+0xcdd0) [0xb1cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c60a20] +> ../src/molds(+0xd8da) [0x43d8da] +> ../src/molds(+0xd9fe) [0x43d9fe] +> ../src/molds(+0x57c6c) [0x487c6c] +> ../src/molds(+0x8b06c) [0x4bb06c] +> ../src/molds(+0x8c500) [0x4bc500] +> ../src/molds(+0x8b414) [0x4bb414] +> ../src/molds(+0x939c6) [0x4c39c6] +> ../src/molds(+0x93e5a) [0x4c3e5a] +> ../src/molds(+0xcdd0) [0x43cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6339a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -92316,16 +92383,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x94d8da] -> ../src/molds(+0xd9fe) [0x94d9fe] -> ../src/molds(+0x57c6c) [0x997c6c] -> ../src/molds(+0x8b06c) [0x9cb06c] -> ../src/molds(+0x8fb1e) [0x9cfb1e] -> ../src/molds(+0x8b414) [0x9cb414] -> ../src/molds(+0x939c6) [0x9d39c6] -> ../src/molds(+0x93e5a) [0x9d3e5a] -> ../src/molds(+0xcdd0) [0x94cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6dada20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x57c6c) [0x497c6c] +> ../src/molds(+0x8b06c) [0x4cb06c] +> ../src/molds(+0x8fb1e) [0x4cfb1e] +> ../src/molds(+0x8b414) [0x4cb414] +> ../src/molds(+0x939c6) [0x4d39c6] +> ../src/molds(+0x93e5a) [0x4d3e5a] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6377a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -94091,16 +94158,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x40d8da] -> ../src/molds(+0xd9fe) [0x40d9fe] -> ../src/molds(+0x57c6c) [0x457c6c] -> ../src/molds(+0x8b06c) [0x48b06c] -> ../src/molds(+0x8fb1e) [0x48fb1e] -> ../src/molds(+0x8b414) [0x48b414] -> ../src/molds(+0x939c6) [0x4939c6] -> ../src/molds(+0x93e5a) [0x493e5a] -> ../src/molds(+0xcdd0) [0x40cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf729fa20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x8b06c) [0x4eb06c] +> ../src/molds(+0x8fb1e) [0x4efb1e] +> ../src/molds(+0x8b414) [0x4eb414] +> ../src/molds(+0x939c6) [0x4f39c6] +> ../src/molds(+0x93e5a) [0x4f3e5a] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6375a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -95875,7 +95942,7 @@ > ../src/molds(+0x939c6) [0x5139c6] > ../src/molds(+0x93e5a) [0x513e5a] > ../src/molds(+0xcdd0) [0x48cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e0aa20] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6361a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -97610,16 +97677,16 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xa8d8da] -> ../src/molds(+0xd9fe) [0xa8d9fe] -> ../src/molds(+0x57c6c) [0xad7c6c] -> ../src/molds(+0x8b06c) [0xb0b06c] -> ../src/molds(+0x917ac) [0xb117ac] -> ../src/molds(+0x8b414) [0xb0b414] -> ../src/molds(+0x939c6) [0xb139c6] -> ../src/molds(+0x93e5a) [0xb13e5a] -> ../src/molds(+0xcdd0) [0xa8cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6d44a20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x57c6c) [0x507c6c] +> ../src/molds(+0x8b06c) [0x53b06c] +> ../src/molds(+0x917ac) [0x5417ac] +> ../src/molds(+0x8b414) [0x53b414] +> ../src/molds(+0x939c6) [0x5439c6] +> ../src/molds(+0x93e5a) [0x543e5a] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63eea20] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.000000[MB]. < >>>>> The MolDS finished normally! <<<<< @@ -97632,6 +97699,13 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] +< +< +< +< PM3/PDDG-SCF met convergence criterion(^^b +< +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 @@ -97646,26 +97720,24 @@ < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 -> Energy of MO: 0 occ -3.765679e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058397e+01 -> Energy of MO: 2 occ -3.019175e+00 -8.215660e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935362e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489067e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316454e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309898e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245352e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203006e+01 -> Energy of MO: 11 unocc -2.374934e+00 -6.462577e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243220e+00 -6.104161e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | +< Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 -> Total Dipole moment(SCF): 5.129840e+00 -4.497767e-01 -3.104231e-01 5.158868e+00 1.303875e+01 -1.143219e+00 -7.890170e-01 1.311254e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 -> Electronic Dipole moment(SCF): 5.373505e+00 -3.073295e-01 -3.104231e-01 5.391230e+00 1.365809e+01 -7.811539e-01 -7.890170e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +< Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 @@ -97674,31 +97746,25 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466724e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470938e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< ********** DONE: PM3/PDDG-SCF ********** +< +< +< +< ========== START: GEDIIS step 1 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.041555 -> Lowest eigenvalue of the augmented Hessian = -1.138507 +< 2nd lowest eigenvalue of the augmented Hessian = 1.000000 +< 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 -> Calculated RFO step size = 2246.718235 -> Trust radius is 0.300000 -> Scaling factor is increased to 8.237967e+03. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560296 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000121 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000121 -> Calculated RFO step size = 0.000064 +< Trust radius is 0.300000 +< < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 -> actual energy change = 1.619700e-04 -> expected energy change = -9.879922e-06 -> actual/expected energy change = -16.393858 +< | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 @@ -97707,18 +97773,14 @@ < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 -> Atom coordinates: 0 C -1.890276e-01 1.889731e-01 3.630917e-07 -1.000291e-01 1.000003e-01 1.921398e-07 -> Atom coordinates: 1 C 3.200831e+00 -5.058579e-07 -1.889730e-01 1.693807e+00 -2.676885e-07 -1.000002e-01 -> Atom coordinates: 2 H -7.199726e-01 2.156367e+00 5.026731e-07 -3.809931e-01 1.141100e+00 2.660032e-07 -> Atom coordinates: 3 H -5.066238e-01 -9.836019e-01 -1.703777e+00 -2.680937e-01 -5.204997e-01 -9.015998e-01 -> Atom coordinates: 4 H -6.955956e-01 -8.928950e-01 1.514805e+00 -3.680933e-01 -4.724997e-01 8.016002e-01 -> Atom coordinates: 5 H 3.688569e+00 9.826570e-01 -1.702077e+00 1.951907e+00 5.199997e-01 -9.007003e-01 -> Atom coordinates: 6 H 3.499597e+00 1.001554e+00 1.513103e+00 1.851907e+00 5.299997e-01 8.006998e-01 -> Atom coordinates: 7 H 3.310623e+00 -1.965505e+00 -1.889731e-01 1.751906e+00 -1.040100e+00 -1.000002e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 -> Center of Mass: 1.490522e+00 8.549127e-02 -9.448632e-02 7.887501e-01 4.524003e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 -> Center of Core: 1.490526e+00 8.549387e-02 -9.448632e-02 7.887525e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 @@ -97733,30 +97795,24 @@ < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 -> Energy of MO: 0 occ -3.765688e+00 -1.024704e+02 -> Energy of MO: 1 occ -3.328890e+00 -9.058442e+01 -> Energy of MO: 2 occ -3.019189e+00 -8.215696e+01 -> Energy of MO: 3 occ -3.004765e+00 -8.176448e+01 -> Energy of MO: 4 occ -2.916182e+00 -7.935400e+01 -> Energy of MO: 5 occ -2.865142e+00 -7.796511e+01 -> Energy of MO: 6 occ -2.752172e+00 -7.489100e+01 -> Energy of MO: 7 unocc -2.688740e+00 -7.316491e+01 -> Energy of MO: 8 unocc -2.686330e+00 -7.309935e+01 -> Energy of MO: 9 unocc -2.662607e+00 -7.245379e+01 -> Energy of MO: 10 unocc -2.647040e+00 -7.203019e+01 -> Energy of MO: 11 unocc -2.374953e+00 -6.462629e+01 -> Energy of MO: 12 unocc -2.301566e+00 -6.262931e+01 -> Energy of MO: 13 unocc -2.243241e+00 -6.104217e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 -> Electronic energy(SCF): 6.339057e+00 1.724959e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 -> Core repulsion energy: 2.142355e+01 5.829692e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 -> Total Dipole moment(SCF): 5.129937e+00 -4.497685e-01 -3.104158e-01 5.158964e+00 1.303900e+01 -1.143198e+00 -7.889985e-01 1.311278e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 -> Electronic Dipole moment(SCF): 5.373495e+00 -3.073214e-01 -3.104159e-01 5.391220e+00 1.365806e+01 -7.811332e-01 -7.889986e-01 1.370312e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 -> Core Dipole moment: -2.435574e-01 -1.424471e-01 5.219721e-08 2.821548e-01 -6.190612e-01 -3.620645e-01 1.326721e-07 7.171662e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 @@ -97765,45 +97821,29 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.467363e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470940e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] -> Energy difference: 1.619700e-04 [a.u.] -> Max gradient: 6.565053e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< +< ========== START: GEDIIS step 2 +< +< GEDIIS coefficients contains negative value. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 -> Lowest eigenvalue of the augmented Hessian = -1.169291 -> 2nd lowest eigenvalue of the augmented Hessian = 0.206826 -> 3rd lowest eigenvalue of the augmented Hessian = 0.980840 -> Calculated RFO step size = 2247.167395 -> Trust radius is 0.075000 -> Scaling factor is increased to 3.295846e+04. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560350 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000001 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000006 -> Calculated RFO step size = 0.000014 -> Trust radius is 0.075000 +< < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 -> actual energy change = 3.173548e-05 -> expected energy change = -2.137851e-06 -> actual/expected energy change = -14.844569 +< | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 @@ -97812,18 +97852,14 @@ < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 -> Atom coordinates: 0 C -1.889864e-01 1.889726e-01 2.233847e-08 -1.000073e-01 1.000000e-01 1.182101e-08 -> Atom coordinates: 1 C 3.200819e+00 -3.163204e-08 -1.889726e-01 1.693800e+00 -1.673896e-08 -1.000000e-01 -> Atom coordinates: 2 H -7.199848e-01 2.156367e+00 3.129795e-08 -3.809996e-01 1.141100e+00 1.656216e-08 -> Atom coordinates: 3 H -5.066348e-01 -9.836024e-01 -1.703777e+00 -2.680996e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956074e-01 -8.928956e-01 1.514805e+00 -3.680996e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688557e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499585e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310612e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 -> Center of Mass: 1.490531e+00 8.549128e-02 -9.448631e-02 7.887551e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 -> Center of Core: 1.490536e+00 8.549388e-02 -9.448631e-02 7.887575e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 @@ -97838,30 +97874,24 @@ < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 -> Energy of MO: 0 occ -3.765682e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328877e+00 -9.058409e+01 -> Energy of MO: 2 occ -3.019179e+00 -8.215670e+01 -> Energy of MO: 3 occ -3.004756e+00 -8.176422e+01 -> Energy of MO: 4 occ -2.916172e+00 -7.935372e+01 -> Energy of MO: 5 occ -2.865135e+00 -7.796491e+01 -> Energy of MO: 6 occ -2.752163e+00 -7.489076e+01 -> Energy of MO: 7 unocc -2.688730e+00 -7.316465e+01 -> Energy of MO: 8 unocc -2.686320e+00 -7.309908e+01 -> Energy of MO: 9 unocc -2.662599e+00 -7.245360e+01 -> Energy of MO: 10 unocc -2.647037e+00 -7.203012e+01 -> Energy of MO: 11 unocc -2.374939e+00 -6.462590e+01 -> Energy of MO: 12 unocc -2.301551e+00 -6.262889e+01 -> Energy of MO: 13 unocc -2.243225e+00 -6.104175e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 -> Electronic energy(SCF): 6.338927e+00 1.724924e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 -> Core repulsion energy: 2.142361e+01 5.829706e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 -> Total Dipole moment(SCF): 5.129860e+00 -4.497769e-01 -3.104199e-01 5.158887e+00 1.303880e+01 -1.143219e+00 -7.890089e-01 1.311259e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 -> Electronic Dipole moment(SCF): 5.373501e+00 -3.073297e-01 -3.104199e-01 5.391227e+00 1.365808e+01 -7.811544e-01 -7.890089e-01 1.370313e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 -> Core Dipole moment: -2.436418e-01 -1.424472e-01 3.946323e-09 2.822277e-01 -6.192757e-01 -3.620646e-01 1.003056e-08 7.173515e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 @@ -97870,22 +97900,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466859e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470938e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] -> Energy difference: 3.173548e-05 [a.u.] -> Max gradient: 6.565056e-01 [a.u.] -> Rms gradient: 3.185081e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< +< ========== START: GEDIIS step 3 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 @@ -97904,35 +97931,14 @@ < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 -> Lowest eigenvalue of the augmented Hessian = -1.111463 -> 2nd lowest eigenvalue of the augmented Hessian = 0.966888 -> 3rd lowest eigenvalue of the augmented Hessian = 0.994349 -> Calculated RFO step size = 2245.106808 -> Trust radius is 0.018750 -> Scaling factor is increased to 1.317129e+05. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560354 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000007 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000008 -> Calculated RFO step size = 0.000003 -> Trust radius is 0.018750 -> -> actual energy change = 7.210420e-06 -> expected energy change = -5.133957e-07 -> actual/expected energy change = -14.044566 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889761e-01 1.889726e-01 1.514783e-09 -1.000018e-01 1.000000e-01 8.015885e-10 -> Atom coordinates: 1 C 3.200818e+00 -1.978744e-09 -1.889726e-01 1.693800e+00 -1.047106e-09 -1.000000e-01 -> Atom coordinates: 2 H -7.199856e-01 2.156367e+00 1.963933e-09 -3.810000e-01 1.141100e+00 1.039268e-09 -> Atom coordinates: 3 H -5.066355e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688557e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 -> Center of Mass: 1.490535e+00 8.549128e-02 -9.448631e-02 7.887571e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 -> Center of Core: 1.490539e+00 8.549388e-02 -9.448631e-02 7.887594e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 @@ -97947,30 +97953,24 @@ < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 -> Energy of MO: 0 occ -3.765683e+00 -1.024703e+02 -> Energy of MO: 1 occ -3.328877e+00 -9.058407e+01 -> Energy of MO: 2 occ -3.019178e+00 -8.215668e+01 -> Energy of MO: 3 occ -3.004755e+00 -8.176420e+01 -> Energy of MO: 4 occ -2.916172e+00 -7.935371e+01 -> Energy of MO: 5 occ -2.865136e+00 -7.796494e+01 -> Energy of MO: 6 occ -2.752162e+00 -7.489075e+01 -> Energy of MO: 7 unocc -2.688729e+00 -7.316462e+01 -> Energy of MO: 8 unocc -2.686320e+00 -7.309906e+01 -> Energy of MO: 9 unocc -2.662600e+00 -7.245362e+01 -> Energy of MO: 10 unocc -2.647038e+00 -7.203015e+01 -> Energy of MO: 11 unocc -2.374939e+00 -6.462589e+01 -> Energy of MO: 12 unocc -2.301550e+00 -6.262887e+01 -> Energy of MO: 13 unocc -2.243225e+00 -6.104174e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 -> Electronic energy(SCF): 6.338902e+00 1.724917e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 -> Core repulsion energy: 2.142362e+01 5.829709e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 -> Total Dipole moment(SCF): 5.129843e+00 -4.497770e-01 -3.104209e-01 5.158871e+00 1.303876e+01 -1.143219e+00 -7.890113e-01 1.311254e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 -> Electronic Dipole moment(SCF): 5.373502e+00 -3.073299e-01 -3.104209e-01 5.391228e+00 1.365808e+01 -7.811548e-01 -7.890113e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 -> Core Dipole moment: -2.436593e-01 -1.424472e-01 2.357287e-11 2.822429e-01 -6.193204e-01 -3.620646e-01 5.991626e-11 7.173901e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 @@ -97979,22 +97979,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466758e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] -> Energy difference: 7.210420e-06 [a.u.] -> Max gradient: 6.565053e-01 [a.u.] -> Rms gradient: 3.185068e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< +< ========== START: GEDIIS step 4 +< +< GEDIIS coefficients contains negative value. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 @@ -98013,35 +98010,14 @@ < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 -> Lowest eigenvalue of the augmented Hessian = -1.103784 -> 2nd lowest eigenvalue of the augmented Hessian = 0.962960 -> 3rd lowest eigenvalue of the augmented Hessian = 0.995216 -> Calculated RFO step size = 2243.202028 -> Trust radius is 0.004687 -> Scaling factor is increased to 5.264047e+05. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560356 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000002 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000002 -> Calculated RFO step size = 0.000001 -> Trust radius is 0.004687 -> -> actual energy change = 1.600672e-06 -> expected energy change = -1.272316e-07 -> actual/expected energy change = -12.580781 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889735e-01 1.889726e-01 1.009643e-10 -1.000005e-01 1.000000e-01 5.342803e-11 -> Atom coordinates: 1 C 3.200818e+00 -1.229851e-10 -1.889726e-01 1.693800e+00 -6.508093e-11 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 1.231941e-10 -3.810000e-01 1.141100e+00 6.519152e-11 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688557e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887576e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 -> Center of Core: 1.490540e+00 8.549388e-02 -9.448631e-02 7.887600e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 @@ -98056,30 +98032,24 @@ < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328874e+00 -9.058400e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215662e+01 -> Energy of MO: 3 occ -3.004753e+00 -8.176414e+01 -> Energy of MO: 4 occ -2.916170e+00 -7.935365e+01 -> Energy of MO: 5 occ -2.865133e+00 -7.796487e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489069e+01 -> Energy of MO: 7 unocc -2.688727e+00 -7.316457e+01 -> Energy of MO: 8 unocc -2.686318e+00 -7.309901e+01 -> Energy of MO: 9 unocc -2.662598e+00 -7.245355e+01 -> Energy of MO: 10 unocc -2.647036e+00 -7.203009e+01 -> Energy of MO: 11 unocc -2.374936e+00 -6.462581e+01 -> Energy of MO: 12 unocc -2.301547e+00 -6.262878e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104165e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 -> Electronic energy(SCF): 6.338897e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 -> Total Dipole moment(SCF): 5.129839e+00 -4.497770e-01 -3.104211e-01 5.158867e+00 1.303875e+01 -1.143219e+00 -7.890118e-01 1.311254e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 -> Electronic Dipole moment(SCF): 5.373503e+00 -3.073299e-01 -3.104211e-01 5.391229e+00 1.365808e+01 -7.811547e-01 -7.890118e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 -> Core Dipole moment: -2.436635e-01 -1.424472e-01 -1.043995e-11 2.822465e-01 -6.193310e-01 -3.620646e-01 -2.653572e-11 7.173993e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 @@ -98088,22 +98058,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466735e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] -> Energy difference: 1.600672e-06 [a.u.] -> Max gradient: 6.565053e-01 [a.u.] -> Rms gradient: 3.185066e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< +< ========== START: GEDIIS step 5 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 @@ -98122,35 +98089,14 @@ < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 -> Lowest eigenvalue of the augmented Hessian = -1.103330 -> 2nd lowest eigenvalue of the augmented Hessian = 0.958635 -> 3rd lowest eigenvalue of the augmented Hessian = 0.995221 -> Calculated RFO step size = 2241.344846 -> Trust radius is 0.001172 -> Scaling factor is increased to 2.103876e+06. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560356 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.001172 -> -> actual energy change = 1.266519e-07 -> expected energy change = -3.176130e-08 -> actual/expected energy change = -3.987618 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889728e-01 1.889726e-01 6.783922e-12 -1.000001e-01 1.000000e-01 3.589897e-12 -> Atom coordinates: 1 C 3.200818e+00 -7.538657e-12 -1.889726e-01 1.693800e+00 -3.989286e-12 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 7.691934e-12 -3.810000e-01 1.141100e+00 4.070396e-12 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887577e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 @@ -98165,30 +98111,24 @@ < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328874e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176413e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865133e+00 -7.796485e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647036e+00 -7.203008e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462579e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262876e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104163e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 -> Total Dipole moment(SCF): 5.129839e+00 -4.497762e-01 -3.104212e-01 5.158866e+00 1.303875e+01 -1.143217e+00 -7.890121e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 -> Electronic Dipole moment(SCF): 5.373503e+00 -3.073290e-01 -3.104212e-01 5.391229e+00 1.365809e+01 -7.811526e-01 -7.890121e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 -> Core Dipole moment: -2.436646e-01 -1.424472e-01 -1.562264e-12 2.822474e-01 -6.193336e-01 -3.620646e-01 -3.970880e-12 7.174015e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 @@ -98197,22 +98137,17 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466729e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] -> Energy difference: 1.266519e-07 [a.u.] -> Max gradient: 6.565053e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< +< ========== START: GEDIIS step 6 +< < Taking GEDIIS step. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000626 @@ -98292,6 +98227,8 @@ < < ========== START: GEDIIS step 7 < +< GEDIIS coefficients contains negative value. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.001494 < 2nd lowest eigenvalue of the augmented Hessian = 0.102788 < 3rd lowest eigenvalue of the augmented Hessian = 0.584121 @@ -98468,35 +98405,14 @@ < Atom coordinates: 5 H 3.682265e+00 9.957974e-01 -1.736431e+00 1.948571e+00 5.269533e-01 -9.188797e-01 < Atom coordinates: 6 H 3.675934e+00 9.297352e-01 1.575241e+00 1.945220e+00 4.919947e-01 8.335817e-01 < Atom coordinates: 7 H 3.535247e+00 -1.908836e+00 -1.386863e-01 1.870772e+00 -1.010112e+00 -7.338963e-02 -> Lowest eigenvalue of the augmented Hessian = -1.103394 -> 2nd lowest eigenvalue of the augmented Hessian = 0.955125 -> 3rd lowest eigenvalue of the augmented Hessian = 0.996374 -> Calculated RFO step size = 2239.059742 -> Trust radius is 0.000293 -> Scaling factor is increased to 8.406923e+06. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000293 -> -> actual energy change = -1.924475e-07 -> expected energy change = -7.943990e-09 -> actual/expected energy change = 24.225544 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.744277e-13 -1.000000e-01 1.000000e-01 2.510563e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.312357e-13 -1.889726e-01 1.693800e+00 -2.282001e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.721271e-13 -3.810000e-01 1.141100e+00 2.498389e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447291e+00 6.521772e-02 -9.527662e-02 7.658732e-01 3.451173e-02 -5.041821e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447291e+00 6.521818e-02 -9.527670e-02 7.658732e-01 3.451197e-02 -5.041826e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.292441e+00 -3.516939e+01 < Energy of MO: 1 occ -8.688024e-01 -2.364151e+01 < Energy of MO: 2 occ -5.593718e-01 -1.522140e+01 @@ -98511,30 +98427,24 @@ < Energy of MO: 11 unocc 1.847479e-01 5.027286e+00 < Energy of MO: 12 unocc 1.935864e-01 5.267795e+00 < Energy of MO: 13 unocc 1.943734e-01 5.289212e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176413e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796485e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203007e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104163e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.182098e+01 5.937837e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.203188e-02 1.840856e-02 -9.984715e-04 3.695826e-02 -8.141693e-02 4.678990e-02 -2.537862e-03 9.393855e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497757e-01 -3.104212e-01 5.158866e+00 1.303875e+01 -1.143216e+00 -7.890121e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.931605e-02 4.321044e-02 -5.584564e-03 5.868629e-02 -9.993145e-02 1.098300e-01 -1.419455e-02 1.491657e-01 -> Electronic Dipole moment(SCF): 5.373503e+00 -3.073285e-01 -3.104212e-01 5.391229e+00 1.365809e+01 -7.811514e-01 -7.890121e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 7.284171e-03 -2.480188e-02 4.586093e-03 2.625309e-02 1.851452e-02 -6.304010e-02 1.165669e-02 6.672870e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.914857e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.867082e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560605e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571719e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476458e-02 @@ -98543,22 +98453,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.595427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616283e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393705e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466728e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -1.967718e-04 [a.u.] < Max gradient: 8.189068e-03 [a.u.] < Rms gradient: 2.765758e-03 [a.u.] -> Energy difference: -1.924475e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] +< +< +< < ========== START: GEDIIS step 10 -> ========== START: GEDIIS step 7 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000090 < 2nd lowest eigenvalue of the augmented Hessian = 0.072268 < 3rd lowest eigenvalue of the augmented Hessian = 0.376901 @@ -98577,35 +98484,14 @@ < Atom coordinates: 5 H 3.682853e+00 9.980993e-01 -1.740745e+00 1.948882e+00 5.281714e-01 -9.211626e-01 < Atom coordinates: 6 H 3.678855e+00 9.298130e-01 1.579677e+00 1.946766e+00 4.920358e-01 8.359291e-01 < Atom coordinates: 7 H 3.544382e+00 -1.913154e+00 -1.371590e-01 1.875606e+00 -1.012398e+00 -7.258143e-02 -> Lowest eigenvalue of the augmented Hessian = -1.102442 -> 2nd lowest eigenvalue of the augmented Hessian = 0.951817 -> 3rd lowest eigenvalue of the augmented Hessian = 0.997039 -> Calculated RFO step size = 2235.232435 -> Trust radius is 0.000146 -> Scaling factor is increased to 1.678511e+07. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000146 -> -> actual energy change = 1.299060e-07 -> expected energy change = -3.978428e-09 -> actual/expected energy change = -32.652585 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 6.254470e-13 -1.000000e-01 1.000000e-01 3.309723e-13 -> Atom coordinates: 1 C 3.200818e+00 -5.086127e-13 -1.889726e-01 1.693800e+00 -2.691463e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 5.798906e-13 -3.810000e-01 1.141100e+00 3.068649e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446425e+00 6.505144e-02 -9.439053e-02 7.654153e-01 3.442374e-02 -4.994932e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446425e+00 6.505188e-02 -9.439052e-02 7.654151e-01 3.442397e-02 -4.994931e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290228e+00 -3.510916e+01 < Energy of MO: 1 occ -8.689269e-01 -2.364489e+01 < Energy of MO: 2 occ -5.583779e-01 -1.519436e+01 @@ -98620,30 +98506,24 @@ < Energy of MO: 11 unocc 1.842503e-01 5.013747e+00 < Energy of MO: 12 unocc 1.934348e-01 5.263671e+00 < Energy of MO: 13 unocc 1.940290e-01 5.279840e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203007e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104163e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347724e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.179297e+01 5.930216e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859257e-02 1.457951e-02 -2.995250e-03 2.381633e-02 -4.725762e-02 3.705743e-02 -7.613169e-03 6.053508e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497751e-01 -3.104212e-01 5.158866e+00 1.303875e+01 -1.143215e+00 -7.890121e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.089898e-02 3.841647e-02 -2.439464e-03 4.936115e-02 -7.853738e-02 9.764494e-02 -6.200500e-03 1.254635e-01 -> Electronic Dipole moment(SCF): 5.373503e+00 -3.073280e-01 -3.104212e-01 5.391229e+00 1.365808e+01 -7.811499e-01 -7.890121e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.230640e-02 -2.383696e-02 -5.557863e-04 2.683201e-02 3.127976e-02 -6.058751e-02 -1.412668e-03 6.820019e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -3.030215e-13 2.822476e-01 -6.193342e-01 -3.620646e-01 -7.702040e-13 7.174020e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558773e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573844e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.461988e-02 @@ -98652,24 +98532,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606392e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.617068e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.382964e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466728e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -6.043489e-05 [a.u.] < Max gradient: 3.320527e-03 [a.u.] < Rms gradient: 1.614915e-03 [a.u.] -> Energy difference: 1.299060e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 11 -> ========== START: GEDIIS step 8 +< +< GEDIIS coefficients contains negative value. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000037 < 2nd lowest eigenvalue of the augmented Hessian = 0.074216 < 3rd lowest eigenvalue of the augmented Hessian = 0.302528 @@ -98688,35 +98563,14 @@ < Atom coordinates: 5 H 3.681713e+00 9.988815e-01 -1.742955e+00 1.948278e+00 5.285853e-01 -9.223319e-01 < Atom coordinates: 6 H 3.680074e+00 9.315275e-01 1.583716e+00 1.947411e+00 4.929431e-01 8.380664e-01 < Atom coordinates: 7 H 3.549232e+00 -1.917380e+00 -1.371308e-01 1.878173e+00 -1.014634e+00 -7.256648e-02 -> Lowest eigenvalue of the augmented Hessian = -1.101165 -> 2nd lowest eigenvalue of the augmented Hessian = 0.500778 -> 3rd lowest eigenvalue of the augmented Hessian = 0.947905 -> Calculated RFO step size = 2233.408114 -> Trust radius is 0.000037 -> Scaling factor is increased to 6.708562e+07. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000037 -> -> actual energy change = 1.129549e-07 -> expected energy change = -9.953544e-10 -> actual/expected energy change = -113.482064 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.868476e-13 -1.000000e-01 1.000000e-01 2.576286e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.325852e-13 -1.889726e-01 1.693800e+00 -2.289142e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.775292e-13 -3.810000e-01 1.141100e+00 2.526976e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446262e+00 6.515306e-02 -9.424005e-02 7.653287e-01 3.447752e-02 -4.986968e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446261e+00 6.515351e-02 -9.424002e-02 7.653286e-01 3.447775e-02 -4.986967e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289118e+00 -3.507897e+01 < Energy of MO: 1 occ -8.687065e-01 -2.363890e+01 < Energy of MO: 2 occ -5.578910e-01 -1.518111e+01 @@ -98731,30 +98585,24 @@ < Energy of MO: 11 unocc 1.840282e-01 5.007701e+00 < Energy of MO: 12 unocc 1.933561e-01 5.261531e+00 < Energy of MO: 13 unocc 1.937864e-01 5.273239e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203007e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104163e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230259e+01 -3.347731e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.177841e+01 5.926253e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.998606e-03 1.379354e-02 -2.581753e-03 1.568144e-02 -1.778868e-02 3.505968e-02 -6.562163e-03 3.985825e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497748e-01 -3.104212e-01 5.158866e+00 1.303875e+01 -1.143214e+00 -7.890120e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.025374e-02 3.822020e-02 -1.152734e-03 4.327039e-02 -5.147988e-02 9.714608e-02 -2.929959e-03 1.099824e-01 -> Electronic Dipole moment(SCF): 5.373503e+00 -3.073276e-01 -3.104212e-01 5.391228e+00 1.365808e+01 -7.811490e-01 -7.890120e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.325513e-02 -2.442666e-02 -1.429019e-03 2.782809e-02 3.369120e-02 -6.208640e-02 -3.632204e-03 7.073196e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -2.041145e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -5.188074e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559126e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574281e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476279e-02 @@ -98763,24 +98611,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.613345e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.612087e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.394503e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466729e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -2.504858e-05 [a.u.] < Max gradient: 2.185597e-03 [a.u.] < Rms gradient: 1.128586e-03 [a.u.] -> Energy difference: 1.129549e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 12 -> ========== START: GEDIIS step 9 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000020 < 2nd lowest eigenvalue of the augmented Hessian = 0.073644 < 3rd lowest eigenvalue of the augmented Hessian = 0.245777 @@ -98799,35 +98642,14 @@ < Atom coordinates: 5 H 3.679676e+00 9.987614e-01 -1.743987e+00 1.947201e+00 5.285218e-01 -9.228782e-01 < Atom coordinates: 6 H 3.680331e+00 9.326987e-01 1.586535e+00 1.947547e+00 4.935629e-01 8.395583e-01 < Atom coordinates: 7 H 3.553202e+00 -1.919807e+00 -1.371379e-01 1.880273e+00 -1.015918e+00 -7.257026e-02 -> Lowest eigenvalue of the augmented Hessian = -1.099541 -> 2nd lowest eigenvalue of the augmented Hessian = 0.943843 -> 3rd lowest eigenvalue of the augmented Hessian = 0.999964 -> Calculated RFO step size = 2227.478152 -> Trust radius is 0.000009 -> Scaling factor is increased to 2.676300e+08. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000009 -> -> actual energy change = 1.633553e-07 -> expected energy change = -2.494968e-10 -> actual/expected energy change = -654.739331 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.759661e-13 -1.000000e-01 1.000000e-01 2.518704e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.306722e-13 -1.889726e-01 1.693800e+00 -2.279019e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.721402e-13 -3.810000e-01 1.141100e+00 2.498458e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446796e+00 6.509121e-02 -9.443723e-02 7.656113e-01 3.444478e-02 -4.997403e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446795e+00 6.509165e-02 -9.443723e-02 7.656112e-01 3.444502e-02 -4.997403e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288666e+00 -3.506666e+01 < Energy of MO: 1 occ -8.685071e-01 -2.363347e+01 < Energy of MO: 2 occ -5.576634e-01 -1.517492e+01 @@ -98842,30 +98664,24 @@ < Energy of MO: 11 unocc 1.840264e-01 5.007653e+00 < Energy of MO: 12 unocc 1.932818e-01 5.259508e+00 < Energy of MO: 13 unocc 1.936683e-01 5.270024e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203007e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104163e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.177214e+01 5.924550e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497744e-01 -3.104211e-01 5.158866e+00 1.303875e+01 -1.143213e+00 -7.890120e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.016726e-02 3.779556e-02 -1.061109e-03 3.915359e-02 -2.584259e-02 9.606676e-02 -2.697070e-03 9.951852e-02 -> Electronic Dipole moment(SCF): 5.373503e+00 -3.073272e-01 -3.104211e-01 5.391228e+00 1.365808e+01 -7.811481e-01 -7.890120e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.015709e-02 -2.406773e-02 -2.847788e-04 2.612476e-02 2.581675e-02 -6.117407e-02 -7.238357e-04 6.640253e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.937894e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.925637e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560471e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571992e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.489719e-02 @@ -98874,24 +98690,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.615312e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.604960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.411458e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466729e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -1.476561e-05 [a.u.] < Max gradient: 2.540788e-03 [a.u.] < Rms gradient: 9.198483e-04 [a.u.] -> Energy difference: 1.633553e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 13 -> ========== START: GEDIIS step 10 +< +< GEDIIS coefficients contains negative value. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070070 < 3rd lowest eigenvalue of the augmented Hessian = 0.185482 @@ -98910,35 +98721,14 @@ < Atom coordinates: 5 H 3.676276e+00 9.980596e-01 -1.744910e+00 1.945402e+00 5.281504e-01 -9.233667e-01 < Atom coordinates: 6 H 3.679752e+00 9.332109e-01 1.589048e+00 1.947241e+00 4.938339e-01 8.408878e-01 < Atom coordinates: 7 H 3.559316e+00 -1.921285e+00 -1.367225e-01 1.883509e+00 -1.016700e+00 -7.235042e-02 -> Lowest eigenvalue of the augmented Hessian = -1.099442 -> 2nd lowest eigenvalue of the augmented Hessian = 0.940877 -> 3rd lowest eigenvalue of the augmented Hessian = 0.999999 -> Calculated RFO step size = 2270.203350 -> Trust radius is 0.000002 -> Scaling factor is increased to 1.091054e+09. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000002 -> -> actual energy change = 1.943687e-07 -> expected energy change = -6.120005e-11 -> actual/expected energy change = -3175.956484 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.746856e-13 -1.000000e-01 1.000000e-01 2.511928e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.310650e-13 -1.889726e-01 1.693800e+00 -2.281098e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.720535e-13 -3.810000e-01 1.141100e+00 2.498000e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448098e+00 6.476524e-02 -9.477082e-02 7.663002e-01 3.427229e-02 -5.015056e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448097e+00 6.476565e-02 -9.477085e-02 7.663002e-01 3.427250e-02 -5.015057e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288425e+00 -3.506011e+01 < Energy of MO: 1 occ -8.683982e-01 -2.363051e+01 < Energy of MO: 2 occ -5.575681e-01 -1.517232e+01 @@ -98953,30 +98743,24 @@ < Energy of MO: 11 unocc 1.841556e-01 5.011168e+00 < Energy of MO: 12 unocc 1.931848e-01 5.256869e+00 < Energy of MO: 13 unocc 1.936063e-01 5.268339e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203007e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104164e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347739e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.176860e+01 5.923586e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.610107e-03 1.349741e-02 2.251012e-04 1.461862e-02 1.425947e-02 3.430700e-02 5.721504e-04 3.715683e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497742e-01 -3.104211e-01 5.158866e+00 1.303875e+01 -1.143212e+00 -7.890120e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.007714e-03 3.567359e-02 -1.425909e-03 3.582855e-02 7.644848e-03 9.067325e-02 -3.624300e-03 9.106711e-02 -> Electronic Dipole moment(SCF): 5.373503e+00 -3.073270e-01 -3.104211e-01 5.391228e+00 1.365808e+01 -7.811475e-01 -7.890120e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.602393e-03 -2.217618e-02 1.651010e-03 2.238931e-02 6.614625e-03 -5.636625e-02 4.196450e-03 5.690797e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.924988e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.892832e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562943e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.566471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503232e-02 @@ -98985,24 +98769,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612936e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.594128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.437638e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466729e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -1.623468e-05 [a.u.] < Max gradient: 2.432440e-03 [a.u.] < Rms gradient: 8.323430e-04 [a.u.] -> Energy difference: 1.943687e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 14 -> ========== START: GEDIIS step 11 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062034 < 3rd lowest eigenvalue of the augmented Hessian = 0.149565 @@ -99021,35 +98800,14 @@ < Atom coordinates: 5 H 3.672421e+00 9.970316e-01 -1.745721e+00 1.943361e+00 5.276064e-01 -9.237956e-01 < Atom coordinates: 6 H 3.678052e+00 9.325862e-01 1.590122e+00 1.946341e+00 4.935033e-01 8.414564e-01 < Atom coordinates: 7 H 3.566739e+00 -1.921207e+00 -1.357891e-01 1.887437e+00 -1.016659e+00 -7.185648e-02 -> Lowest eigenvalue of the augmented Hessian = -1.099256 -> 2nd lowest eigenvalue of the augmented Hessian = 0.940014 -> 3rd lowest eigenvalue of the augmented Hessian = 0.999999 -> Calculated RFO step size = 2918.864144 -> Trust radius is 0.000001 -> Scaling factor is increased to 5.611193e+09. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000001 -> -> actual energy change = 2.307479e-07 -> expected energy change = -1.189987e-11 -> actual/expected energy change = -19390.796674 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.744604e-13 -1.000000e-01 1.000000e-01 2.510736e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.312139e-13 -1.889726e-01 1.693800e+00 -2.281885e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.721137e-13 -3.810000e-01 1.141100e+00 2.498318e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449728e+00 6.422471e-02 -9.498923e-02 7.671630e-01 3.398625e-02 -5.026614e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449728e+00 6.422506e-02 -9.498929e-02 7.671631e-01 3.398644e-02 -5.026616e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288432e+00 -3.506030e+01 < Energy of MO: 1 occ -8.685126e-01 -2.363362e+01 < Energy of MO: 2 occ -5.575415e-01 -1.517160e+01 @@ -99064,30 +98822,24 @@ < Energy of MO: 11 unocc 1.843473e-01 5.016385e+00 < Energy of MO: 12 unocc 1.931575e-01 5.256125e+00 < Energy of MO: 13 unocc 1.935784e-01 5.267579e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203007e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104164e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347743e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.176857e+01 5.923577e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.411925e-03 1.276433e-02 1.106425e-03 1.532686e-02 2.138099e-02 3.244369e-02 2.812254e-03 3.895701e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497739e-01 -3.104211e-01 5.158865e+00 1.303875e+01 -1.143211e+00 -7.890119e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.527159e-02 3.180386e-02 -1.811992e-03 3.532691e-02 3.881651e-02 8.083737e-02 -4.605626e-03 8.979206e-02 -> Electronic Dipole moment(SCF): 5.373503e+00 -3.073268e-01 -3.104211e-01 5.391228e+00 1.365808e+01 -7.811469e-01 -7.890119e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.859661e-03 -1.903953e-02 2.918418e-03 2.044691e-02 -1.743552e-02 -4.839368e-02 7.417880e-03 5.197086e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.912637e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.861439e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565658e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559508e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.515012e-02 @@ -99096,24 +98848,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.604853e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.582221e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467347e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466730e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -1.485371e-05 [a.u.] < Max gradient: 1.931642e-03 [a.u.] < Rms gradient: 7.953399e-04 [a.u.] -> Energy difference: 2.307479e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 15 -> ========== START: GEDIIS step 12 +< +< GEDIIS coefficients contains negative value. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000017 < 2nd lowest eigenvalue of the augmented Hessian = 0.053875 < 3rd lowest eigenvalue of the augmented Hessian = 0.134921 @@ -99132,35 +98879,14 @@ < Atom coordinates: 5 H 3.669124e+00 9.960488e-01 -1.746369e+00 1.941617e+00 5.270863e-01 -9.241389e-01 < Atom coordinates: 6 H 3.675462e+00 9.311284e-01 1.589439e+00 1.944971e+00 4.927319e-01 8.410950e-01 < Atom coordinates: 7 H 3.573997e+00 -1.919965e+00 -1.346129e-01 1.891278e+00 -1.016001e+00 -7.123407e-02 -> Lowest eigenvalue of the augmented Hessian = -1.099351 -> 2nd lowest eigenvalue of the augmented Hessian = 0.936179 -> 3rd lowest eigenvalue of the augmented Hessian = 0.999999 -> Calculated RFO step size = 8276.231196 -> Trust radius is 0.000000 -> Scaling factor is increased to 6.364055e+10. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000000 -> -> actual energy change = 2.558406e-07 -> expected energy change = -1.049212e-12 -> actual/expected energy change = -243840.665838 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.744288e-13 -1.000000e-01 1.000000e-01 2.510569e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.312350e-13 -1.889726e-01 1.693800e+00 -2.281997e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.721266e-13 -3.810000e-01 1.141100e+00 2.498387e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450965e+00 6.364192e-02 -9.495119e-02 7.678178e-01 3.367785e-02 -5.024601e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450966e+00 6.364220e-02 -9.495124e-02 7.678179e-01 3.367800e-02 -5.024603e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288626e+00 -3.506558e+01 < Energy of MO: 1 occ -8.688351e-01 -2.364239e+01 < Energy of MO: 2 occ -5.575216e-01 -1.517105e+01 @@ -99175,30 +98901,24 @@ < Energy of MO: 11 unocc 1.845115e-01 5.020853e+00 < Energy of MO: 12 unocc 1.932443e-01 5.258488e+00 < Energy of MO: 13 unocc 1.935557e-01 5.266961e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203007e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104164e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.177138e+01 5.924343e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.755381e-03 1.145373e-02 8.294033e-04 1.444066e-02 2.225396e-02 2.911249e-02 2.108133e-03 3.670450e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497737e-01 -3.104211e-01 5.158865e+00 1.303875e+01 -1.143211e+00 -7.890119e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.279447e-02 2.711137e-02 -1.868259e-03 3.546977e-02 5.793777e-02 6.891024e-02 -4.748642e-03 9.015518e-02 -> Electronic Dipole moment(SCF): 5.373502e+00 -3.073266e-01 -3.104211e-01 5.391228e+00 1.365808e+01 -7.811464e-01 -7.890119e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.403909e-02 -1.565764e-02 2.697663e-03 2.120224e-02 -3.568381e-02 -3.979775e-02 6.856776e-03 5.389072e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.914857e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.867082e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567348e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.526444e-02 @@ -99207,24 +98927,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591752e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571097e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493851e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466730e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -1.165772e-05 [a.u.] < Max gradient: 1.705972e-03 [a.u.] < Rms gradient: 7.314212e-04 [a.u.] -> Energy difference: 2.558406e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 16 -> ========== START: GEDIIS step 13 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000010 < 2nd lowest eigenvalue of the augmented Hessian = 0.051256 < 3rd lowest eigenvalue of the augmented Hessian = 0.130268 @@ -99243,35 +98958,14 @@ < Atom coordinates: 5 H 3.667484e+00 9.955358e-01 -1.746631e+00 1.940749e+00 5.268149e-01 -9.242773e-01 < Atom coordinates: 6 H 3.673145e+00 9.299009e-01 1.587793e+00 1.943745e+00 4.920823e-01 8.402239e-01 < Atom coordinates: 7 H 3.578579e+00 -1.918766e+00 -1.338301e-01 1.893702e+00 -1.015367e+00 -7.081986e-02 -> Lowest eigenvalue of the augmented Hessian = -1.099425 -> 2nd lowest eigenvalue of the augmented Hessian = 0.932962 -> 3rd lowest eigenvalue of the augmented Hessian = 1.000000 -> Calculated RFO step size = 69403.282795 -> Trust radius is 0.000000 -> Scaling factor is increased to 2.134722e+12. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000000 -> -> actual energy change = 2.789084e-07 -> expected energy change = -3.127922e-14 -> actual/expected energy change = -8916732.107794 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.744277e-13 -1.000000e-01 1.000000e-01 2.510563e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.312357e-13 -1.889726e-01 1.693800e+00 -2.282001e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.721271e-13 -3.810000e-01 1.141100e+00 2.498389e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451112e+00 6.327058e-02 -9.473276e-02 7.678952e-01 3.348135e-02 -5.013042e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451112e+00 6.327082e-02 -9.473278e-02 7.678954e-01 3.348148e-02 -5.013043e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288847e+00 -3.507160e+01 < Energy of MO: 1 occ -8.691562e-01 -2.365113e+01 < Energy of MO: 2 occ -5.575065e-01 -1.517065e+01 @@ -99286,30 +98980,24 @@ < Energy of MO: 11 unocc 1.845700e-01 5.022445e+00 < Energy of MO: 12 unocc 1.933809e-01 5.262204e+00 < Energy of MO: 13 unocc 1.935370e-01 5.266452e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203007e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104164e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.177473e+01 5.925253e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.887257e-03 1.001184e-02 -1.310366e-04 1.274610e-02 2.004741e-02 2.544757e-02 -3.330618e-04 3.239736e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497736e-01 -3.104211e-01 5.158865e+00 1.303875e+01 -1.143211e+00 -7.890118e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.277589e-02 2.351465e-02 -1.561161e-03 3.277373e-02 5.789056e-02 5.976829e-02 -3.968076e-03 8.330252e-02 -> Electronic Dipole moment(SCF): 5.373502e+00 -3.073264e-01 -3.104211e-01 5.391228e+00 1.365808e+01 -7.811460e-01 -7.890118e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.488864e-02 -1.350280e-02 1.430124e-03 2.015050e-02 -3.784315e-02 -3.432071e-02 3.635014e-03 5.121746e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.914857e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.867082e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566961e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552611e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.536540e-02 @@ -99318,24 +99006,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.578534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563117e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.507957e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466730e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -6.475279e-06 [a.u.] < Max gradient: 1.321247e-03 [a.u.] < Rms gradient: 5.466399e-04 [a.u.] -> Energy difference: 2.789084e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 17 -> ========== START: GEDIIS step 14 +< +< GEDIIS coefficients contains negative value. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.051913 < 3rd lowest eigenvalue of the augmented Hessian = 0.126686 @@ -99354,35 +99037,14 @@ < Atom coordinates: 5 H 3.666896e+00 9.953775e-01 -1.746532e+00 1.940438e+00 5.267311e-01 -9.242250e-01 < Atom coordinates: 6 H 3.671600e+00 9.294424e-01 1.586344e+00 1.942927e+00 4.918397e-01 8.394569e-01 < Atom coordinates: 7 H 3.580963e+00 -1.918291e+00 -1.335734e-01 1.894964e+00 -1.015116e+00 -7.068400e-02 -> Lowest eigenvalue of the augmented Hessian = -1.099498 -> 2nd lowest eigenvalue of the augmented Hessian = 0.929297 -> 3rd lowest eigenvalue of the augmented Hessian = 1.000000 -> Calculated RFO step size = 1956590.735269 -> Trust radius is 0.000000 -> Scaling factor is increased to 2.407251e+14. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000000 -> -> actual energy change = 2.962026e-07 -> expected energy change = -2.773805e-16 -> actual/expected energy change = -1067856529.161233 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.744277e-13 -1.000000e-01 1.000000e-01 2.510563e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.312357e-13 -1.889726e-01 1.693800e+00 -2.282001e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.721271e-13 -3.810000e-01 1.141100e+00 2.498389e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450493e+00 6.307022e-02 -9.453957e-02 7.675681e-01 3.337532e-02 -5.002819e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450494e+00 6.307044e-02 -9.453958e-02 7.675682e-01 3.337544e-02 -5.002819e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288987e+00 -3.507540e+01 < Energy of MO: 1 occ -8.693304e-01 -2.365587e+01 < Energy of MO: 2 occ -5.575020e-01 -1.517052e+01 @@ -99397,30 +99059,24 @@ < Energy of MO: 11 unocc 1.845570e-01 5.022092e+00 < Energy of MO: 12 unocc 1.934773e-01 5.264827e+00 < Energy of MO: 13 unocc 1.935293e-01 5.266241e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203008e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104164e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.177688e+01 5.925838e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.962392e-03 8.728763e-03 -8.646800e-04 1.119883e-02 1.769664e-02 2.218631e-02 -2.197798e-03 2.846460e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497735e-01 -3.104211e-01 5.158865e+00 1.303875e+01 -1.143210e+00 -7.890118e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.826352e-02 2.106891e-02 -1.173771e-03 2.790757e-02 4.642124e-02 5.355183e-02 -2.983428e-03 7.093399e-02 -> Electronic Dipole moment(SCF): 5.373502e+00 -3.073263e-01 -3.104211e-01 5.391228e+00 1.365808e+01 -7.811457e-01 -7.890118e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.914857e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.867082e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565249e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554320e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545355e-02 @@ -99429,24 +99085,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.567692e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556989e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.513197e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466730e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -3.406810e-06 [a.u.] < Max gradient: 1.089635e-03 [a.u.] < Rms gradient: 3.393079e-04 [a.u.] -> Energy difference: 2.962026e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 18 -> ========== START: GEDIIS step 15 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052078 < 3rd lowest eigenvalue of the augmented Hessian = 0.119209 @@ -99465,35 +99116,14 @@ < Atom coordinates: 5 H 3.666465e+00 9.953113e-01 -1.746157e+00 1.940210e+00 5.266961e-01 -9.240264e-01 < Atom coordinates: 6 H 3.670499e+00 9.295854e-01 1.585318e+00 1.942344e+00 4.919154e-01 8.389139e-01 < Atom coordinates: 7 H 3.582686e+00 -1.918347e+00 -1.336296e-01 1.895876e+00 -1.015146e+00 -7.071374e-02 -> Lowest eigenvalue of the augmented Hessian = -1.099498 -> 2nd lowest eigenvalue of the augmented Hessian = 0.925549 -> 3rd lowest eigenvalue of the augmented Hessian = 1.000000 -> Calculated RFO step size = 191986776.372429 -> Trust radius is 0.000000 -> Scaling factor is increased to 9.448277e+16. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = 0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = 0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000000 -> -> actual energy change = 3.109281e-07 -> expected energy change = -7.067154e-19 -> actual/expected energy change = -439962290924.635864 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.744277e-13 -1.000000e-01 1.000000e-01 2.510563e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.312357e-13 -1.889726e-01 1.693800e+00 -2.282001e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.721271e-13 -3.810000e-01 1.141100e+00 2.498389e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449574e+00 6.287580e-02 -9.443948e-02 7.670816e-01 3.327244e-02 -4.997522e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449574e+00 6.287601e-02 -9.443948e-02 7.670817e-01 3.327255e-02 -4.997522e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289053e+00 -3.507720e+01 < Energy of MO: 1 occ -8.693719e-01 -2.365700e+01 < Energy of MO: 2 occ -5.575078e-01 -1.517068e+01 @@ -99508,30 +99138,24 @@ < Energy of MO: 11 unocc 1.845231e-01 5.021168e+00 < Energy of MO: 12 unocc 1.934971e-01 5.265366e+00 < Energy of MO: 13 unocc 1.935538e-01 5.266908e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203008e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104164e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.823329e-03 7.440883e-03 -1.095750e-03 9.512022e-03 1.480143e-02 1.891284e-02 -2.785119e-03 2.417715e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497734e-01 -3.104210e-01 5.158865e+00 1.303875e+01 -1.143210e+00 -7.890117e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.178979e-02 1.865284e-02 -8.240114e-04 2.208182e-02 2.996665e-02 4.741081e-02 -2.094429e-03 5.612639e-02 -> Electronic Dipole moment(SCF): 5.373502e+00 -3.073262e-01 -3.104210e-01 5.391228e+00 1.365808e+01 -7.811455e-01 -7.890117e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.966456e-03 -1.121196e-02 -2.717383e-04 1.270356e-02 -1.516522e-02 -2.849797e-02 -6.906900e-04 3.228924e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.914857e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.867082e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563046e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557262e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553559e-02 @@ -99540,24 +99164,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.557855e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.550521e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516101e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466731e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -2.357646e-06 [a.u.] < Max gradient: 5.626334e-04 [a.u.] < Rms gradient: 2.560687e-04 [a.u.] -> Energy difference: 3.109281e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 19 -> ========== START: GEDIIS step 16 +< +< GEDIIS coefficients contains negative value. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.050991 < 3rd lowest eigenvalue of the augmented Hessian = 0.104926 @@ -99576,35 +99195,14 @@ < Atom coordinates: 5 H 3.665788e+00 9.952152e-01 -1.745547e+00 1.939851e+00 5.266452e-01 -9.237035e-01 < Atom coordinates: 6 H 3.669608e+00 9.301426e-01 1.584674e+00 1.941873e+00 4.922103e-01 8.385735e-01 < Atom coordinates: 7 H 3.584423e+00 -1.918645e+00 -1.338541e-01 1.896795e+00 -1.015303e+00 -7.083255e-02 -> Lowest eigenvalue of the augmented Hessian = -3551063571838228992.000000 -> 2nd lowest eigenvalue of the augmented Hessian = -1071.858277 -> 3rd lowest eigenvalue of the augmented Hessian = -879.950762 -> Calculated RFO step size = 3749332303710235136.000000 -> Trust radius is 0.000000 -> Scaling factor is increased to 7.380661e+27. -> Recalculating RFO step... -> Lowest eigenvalue of the augmented Hessian = -1.560357 -> 2nd lowest eigenvalue of the augmented Hessian = -0.000000 -> 3rd lowest eigenvalue of the augmented Hessian = -0.000000 -> Calculated RFO step size = 0.000000 -> Trust radius is 0.000000 -> -> actual energy change = 3.224769e-07 -> expected energy change = -9.046945e-30 -> actual/expected energy change = -35644838709568045318144.000000 -> | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | -> Atom coordinates: 0 C -1.889727e-01 1.889726e-01 4.744277e-13 -1.000000e-01 1.000000e-01 2.510563e-13 -> Atom coordinates: 1 C 3.200818e+00 -4.312357e-13 -1.889726e-01 1.693800e+00 -2.282001e-13 -1.000000e-01 -> Atom coordinates: 2 H -7.199857e-01 2.156367e+00 4.721271e-13 -3.810000e-01 1.141100e+00 2.498389e-13 -> Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01 -> Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01 -> Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01 -> Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01 -> Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448636e+00 6.258927e-02 -9.443084e-02 7.665849e-01 3.312081e-02 -4.997065e-02 -> Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448636e+00 6.258944e-02 -9.443083e-02 7.665849e-01 3.312090e-02 -4.997064e-02 -> Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 +< +< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289064e+00 -3.507750e+01 < Energy of MO: 1 occ -8.693095e-01 -2.365531e+01 < Energy of MO: 2 occ -5.575173e-01 -1.517094e+01 @@ -99619,30 +99217,24 @@ < Energy of MO: 11 unocc 1.844911e-01 5.020298e+00 < Energy of MO: 12 unocc 1.934883e-01 5.265126e+00 < Energy of MO: 13 unocc 1.935653e-01 5.267223e+00 -> Energy of MO: 0 occ -3.765680e+00 -1.024702e+02 -> Energy of MO: 1 occ -3.328873e+00 -9.058398e+01 -> Energy of MO: 2 occ -3.019176e+00 -8.215661e+01 -> Energy of MO: 3 occ -3.004752e+00 -8.176412e+01 -> Energy of MO: 4 occ -2.916169e+00 -7.935363e+01 -> Energy of MO: 5 occ -2.865132e+00 -7.796484e+01 -> Energy of MO: 6 occ -2.752160e+00 -7.489068e+01 -> Energy of MO: 7 unocc -2.688726e+00 -7.316455e+01 -> Energy of MO: 8 unocc -2.686317e+00 -7.309899e+01 -> Energy of MO: 9 unocc -2.662597e+00 -7.245353e+01 -> Energy of MO: 10 unocc -2.647035e+00 -7.203008e+01 -> Energy of MO: 11 unocc -2.374935e+00 -6.462578e+01 -> Energy of MO: 12 unocc -2.301546e+00 -6.262875e+01 -> Energy of MO: 13 unocc -2.243221e+00 -6.104164e+01 +< +< | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 -> Electronic energy(SCF): 6.338895e+00 1.724915e+02 +< Note that this electronic energy includes core-repulsions. +< +< | [a.u.] | [eV] | < Core repulsion energy: 2.177799e+01 5.926140e+02 -> Core repulsion energy: 2.142362e+01 5.829710e+02 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.939622e-03 6.004209e-03 -8.185465e-04 7.227805e-03 1.001352e-02 1.526118e-02 -2.080538e-03 1.837125e-02 -> Total Dipole moment(SCF): 5.129838e+00 -4.497733e-01 -3.104210e-01 5.158865e+00 1.303875e+01 -1.143210e+00 -7.890117e-01 1.311253e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.459371e-03 1.555343e-02 -4.966441e-04 1.618771e-02 1.133459e-02 3.953290e-02 -1.262344e-03 4.114506e-02 -> Electronic Dipole moment(SCF): 5.373502e+00 -3.073261e-01 -3.104210e-01 5.391228e+00 1.365808e+01 -7.811453e-01 -7.890117e-01 1.370314e+01 +< +< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.197486e-04 -9.549226e-03 -3.219024e-04 9.568776e-03 -1.321069e-03 -2.427172e-02 -8.181945e-04 2.432141e-02 -> Core Dipole moment: -2.436648e-01 -1.424472e-01 -1.914857e-13 2.822476e-01 -6.193343e-01 -3.620646e-01 -4.867082e-13 7.174021e-01 +< +< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560898e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560401e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560422e-02 @@ -99651,24 +99243,19 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548309e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.543158e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519765e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 3.466731e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.470937e+00 -> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 -> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 +< +< +< ====== Optimization Logs ====== < Energy difference: -1.910524e-06 [a.u.] < Max gradient: 5.194529e-04 [a.u.] < Rms gradient: 2.561507e-04 [a.u.] -> Energy difference: 3.224769e-07 [a.u.] -> Max gradient: 6.565052e-01 [a.u.] -> Rms gradient: 3.185065e-01 [a.u.] -> Detected hill climbing. -> Rolling back molecular geometry. +< +< +< < ========== START: GEDIIS step 20 -> ========== START: GEDIIS step 17 +< +< GEDIIS history is not sufficient. +< Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.048445 < 3rd lowest eigenvalue of the augmented Hessian = 0.092153 @@ -99824,23 +99411,24 @@ < < Geometry otimization met convergence criterion(^^b < -> Error in wrappers::Lapack::Dsyevd: info != 0: info = -5 +< < ********** DONE: Geometry optimization ********** +> Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 +> > key value pairs: -> LapackInfo:-5 > backtrace: -> ../src/molds(+0xd8da) [0x45d8da] -> ../src/molds(+0xd9fe) [0x45d9fe] -> ../src/molds(+0x1d042) [0x46d042] -> ../src/molds(+0x8f424) [0x4df424] -> ../src/molds(+0x91e4c) [0x4e1e4c] -> ../src/molds(+0x8b414) [0x4db414] -> ../src/molds(+0x939c6) [0x4e39c6] -> ../src/molds(+0x93e5a) [0x4e3e5a] -> ../src/molds(+0xcdd0) [0x45cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7241a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x8b06c) [0x4eb06c] +> ../src/molds(+0x917ac) [0x4f17ac] +> ../src/molds(+0x8b414) [0x4eb414] +> ../src/molds(+0x939c6) [0x4f39c6] +> ../src/molds(+0x93e5a) [0x4f3e5a] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6332a20] < Current Heap(Leaked): 0.010752[MB]. -> Current Heap(Leaked): 0.007168[MB]. +> Current Heap(Leaked): 0.000000[MB]. < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -100297,26 +99885,26 @@ < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 -> Energy of MO: 0 occ -3.510045e+00 -9.551395e+01 -> Energy of MO: 1 occ -3.065411e+00 -8.341475e+01 -> Energy of MO: 2 occ -2.785451e+00 -7.579657e+01 -> Energy of MO: 3 occ -2.783611e+00 -7.574651e+01 -> Energy of MO: 4 occ -2.689212e+00 -7.317777e+01 -> Energy of MO: 5 occ -2.630753e+00 -7.158702e+01 -> Energy of MO: 6 occ -2.562925e+00 -6.974129e+01 -> Energy of MO: 7 unocc -2.502274e+00 -6.809089e+01 -> Energy of MO: 8 unocc -2.483356e+00 -6.757609e+01 -> Energy of MO: 9 unocc -2.481354e+00 -6.752161e+01 -> Energy of MO: 10 unocc -2.419835e+00 -6.584758e+01 -> Energy of MO: 11 unocc -2.080647e+00 -5.661774e+01 -> Energy of MO: 12 unocc -2.024323e+00 -5.508508e+01 -> Energy of MO: 13 unocc -2.005300e+00 -5.456742e+01 +> Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 +> Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 +> Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 +> Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 +> Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 +> Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 +> Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 +> Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 +> Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 +> Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 +> Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 +> Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 +> Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 +> Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 -> Total Dipole moment(SCF): 6.569507e+00 -1.642163e-01 -1.820521e-02 6.571584e+00 1.669802e+01 -4.173963e-01 -4.627303e-02 1.670330e+01 +> Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 -> Electronic Dipole moment(SCF): 6.597194e+00 -1.528807e-01 -4.060807e-03 6.598966e+00 1.676840e+01 -3.885841e-01 -1.032154e-02 1.677290e+01 +> Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 @@ -100325,7 +99913,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642271e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -100419,28 +100007,28 @@ < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 -> Energy of MO: 0 occ -3.497052e+00 -9.516039e+01 -> Energy of MO: 1 occ -3.053192e+00 -8.308224e+01 -> Energy of MO: 2 occ -2.775557e+00 -7.552735e+01 -> Energy of MO: 3 occ -2.773840e+00 -7.548063e+01 -> Energy of MO: 4 occ -2.677511e+00 -7.285935e+01 -> Energy of MO: 5 occ -2.619512e+00 -7.128113e+01 -> Energy of MO: 6 occ -2.554170e+00 -6.950305e+01 -> Energy of MO: 7 unocc -2.493863e+00 -6.786202e+01 -> Energy of MO: 8 unocc -2.472864e+00 -6.729058e+01 -> Energy of MO: 9 unocc -2.471505e+00 -6.725361e+01 -> Energy of MO: 10 unocc -2.408742e+00 -6.554572e+01 -> Energy of MO: 11 unocc -2.069091e+00 -5.630327e+01 -> Energy of MO: 12 unocc -2.012355e+00 -5.475942e+01 -> Energy of MO: 13 unocc -1.993472e+00 -5.424556e+01 +> Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 +> Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 +> Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 +> Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 +> Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 +> Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 +> Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 +> Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 +> Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 +> Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 +> Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 +> Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 +> Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 +> Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 -> Electronic energy(SCF): 4.050408e+00 1.102181e+02 +> Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 -> Total Dipole moment(SCF): 6.641370e+00 -1.593610e-01 3.158714e-02 6.643356e+00 1.688068e+01 -4.050553e-01 8.028652e-02 1.688573e+01 +> Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 -> Electronic Dipole moment(SCF): 6.686522e+00 -1.462939e-01 1.816526e-02 6.688147e+00 1.699545e+01 -3.718421e-01 4.617149e-02 1.699958e+01 +> Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 @@ -100451,7 +100039,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102106e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -100462,7 +100050,7 @@ < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 -> (inc. core rep.): 4.050408e+00 1.102181e+02 +> (inc. core rep.): 4.050411e+00 1.102182e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 @@ -100514,7 +100102,7 @@ < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 -> Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429473e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175106e-03 1.726565e+01 +> Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 @@ -100586,9 +100174,9 @@ < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 -> Total Dipole moment(SCF): 6.746283e+00 -1.613275e-01 -1.333188e-02 6.748225e+00 1.714734e+01 -4.100537e-01 -3.388628e-02 1.715228e+01 +> Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 -> Electronic Dipole moment(SCF): 6.756124e+00 -1.421991e-01 4.207835e-02 6.757751e+00 1.717236e+01 -3.614341e-01 1.069525e-01 1.717649e+01 +> Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 @@ -100662,7 +100250,7 @@ < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 -> Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985689e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 +> Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 @@ -104411,7 +103999,7 @@ > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 -> Energy of MO: 3 occ -2.801162e+00 -7.622409e+01 +> Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 @@ -104421,13 +104009,13 @@ > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 -> Energy of MO: 13 unocc -2.027244e+00 -5.516455e+01 +> Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 -> Electronic energy(SCF): 4.324242e+00 1.176696e+02 +> Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 -> Total Dipole moment(SCF): 6.398107e+00 -2.343980e-01 4.336121e-02 6.402546e+00 1.626237e+01 -5.957804e-01 1.102132e-01 1.627365e+01 +> Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 -> Electronic Dipole moment(SCF): 6.427663e+00 -1.769110e-01 3.867901e-02 6.430213e+00 1.633749e+01 -4.496629e-01 9.831224e-02 1.634398e+01 +> Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 @@ -104436,8 +104024,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829596e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504220e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -104493,55 +104081,55 @@ < Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11) < Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12) < Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13) -> Excitation energies: 1 -5.328462e-02 -1.449960e+00 1.693899e-03 (6 -> 7) -> Excitation energies: 2 -4.215009e-02 -1.146971e+00 2.272510e-02 (6 -> 7) -> Excitation energies: 3 -1.260586e-02 -3.430256e-01 2.745924e-02 (6 -> 7) -> Excitation energies: 4 3.152110e-02 8.577397e-01 9.701802e-01 (6 -> 7) -> Excitation energies: 5 3.870803e-02 1.053307e+00 9.972955e-01 (6 -> 8) -> Excitation energies: 6 4.555100e-02 1.239516e+00 9.980836e-01 (6 -> 9) -> Excitation energies: 7 7.941117e-02 2.160905e+00 3.973198e-02 (6 -> 7) -> Excitation energies: 8 8.870951e-02 2.413928e+00 8.322591e-02 (6 -> 7) -> Excitation energies: 9 1.586956e-01 4.318362e+00 9.099070e-02 (6 -> 11) -> Excitation energies: 10 1.904894e-01 5.183523e+00 3.031495e-02 (6 -> 8) -> Excitation energies: 11 1.967857e-01 5.354855e+00 3.081293e-02 (6 -> 9) -> Excitation energies: 12 2.042758e-01 5.558671e+00 1.383891e-01 (6 -> 10) -> Excitation energies: 13 2.596778e-01 7.066249e+00 9.198529e-01 (5 -> 11) -> Excitation energies: 14 2.810627e-01 7.648167e+00 1.351456e-01 (5 -> 11) -> Excitation energies: 15 2.844313e-01 7.739831e+00 1.969068e-02 (5 -> 13) -> Excitation energies: 16 2.950023e-01 8.027484e+00 1.833138e-01 (5 -> 12) -> Excitation energies: 17 2.990745e-01 8.138297e+00 9.364872e-01 (5 -> 12) -> Excitation energies: 18 3.007316e-01 8.183388e+00 -1.750044e-01 (5 -> 13) -> Excitation energies: 19 3.010918e-01 8.193190e+00 -1.053216e-01 (5 -> 13) -> Excitation energies: 20 3.045125e-01 8.286273e+00 7.304977e-01 (5 -> 13) -> Excitation energies: 21 3.069295e-01 8.352043e+00 4.860180e-02 (6 -> 11) -> Excitation energies: 22 3.414927e-01 9.292564e+00 5.820706e-01 (6 -> 11) -> Excitation energies: 23 3.544410e-01 9.644908e+00 9.378383e-01 (6 -> 12) -> Excitation energies: 24 3.572252e-01 9.720669e+00 -9.113561e-02 (5 -> 10) -> Excitation energies: 25 3.744772e-01 1.019012e+01 8.858786e-01 (6 -> 13) -> Excitation energies: 26 4.138389e-01 1.126122e+01 6.230381e-01 (6 -> 11) -> Excitation energies: 27 4.894975e-01 1.332001e+01 2.706433e-01 (4 -> 11) -> Excitation energies: 28 5.304540e-01 1.443450e+01 1.768922e-01 (4 -> 12) -> Excitation energies: 29 5.474339e-01 1.489655e+01 -5.973387e-02 (4 -> 11) -> Excitation energies: 30 5.532284e-01 1.505423e+01 1.004716e-01 (4 -> 11) -> Excitation energies: 31 5.605404e-01 1.525320e+01 9.179672e-01 (4 -> 11) -> Excitation energies: 32 5.860559e-01 1.594752e+01 9.252999e-01 (4 -> 12) -> Excitation energies: 33 6.049750e-01 1.646234e+01 9.298427e-01 (4 -> 13) -> Excitation energies: 34 6.956589e-01 1.892999e+01 9.686626e-01 (3 -> 11) -> Excitation energies: 35 6.966989e-01 1.895829e+01 9.718313e-01 (2 -> 11) -> Excitation energies: 36 7.509015e-01 2.043323e+01 9.902052e-01 (3 -> 12) -> Excitation energies: 37 7.538277e-01 2.051286e+01 9.919422e-01 (2 -> 12) -> Excitation energies: 38 7.716252e-01 2.099716e+01 9.430942e-01 (3 -> 13) -> Excitation energies: 39 7.723018e-01 2.101557e+01 9.458873e-01 (2 -> 13) -> Excitation energies: 40 8.665373e-01 2.357987e+01 9.320557e-01 (1 -> 11) -> Excitation energies: 41 8.888246e-01 2.418634e+01 9.432827e-01 (1 -> 12) -> Excitation energies: 42 9.098935e-01 2.475966e+01 9.204694e-01 (1 -> 13) -> Excitation energies: 43 9.883138e-01 2.689360e+01 9.766006e-01 (0 -> 7) -> Excitation energies: 44 1.013916e+00 2.759028e+01 9.970489e-01 (0 -> 8) -> Excitation energies: 45 1.020180e+00 2.776072e+01 9.975486e-01 (0 -> 9) +> Excitation energies: 1 -5.328447e-02 -1.449956e+00 1.695674e-03 (6 -> 7) +> Excitation energies: 2 -4.215011e-02 -1.146972e+00 2.271786e-02 (6 -> 7) +> Excitation energies: 3 -1.260571e-02 -3.430217e-01 2.745748e-02 (6 -> 7) +> Excitation energies: 4 3.152116e-02 8.577412e-01 9.701801e-01 (6 -> 7) +> Excitation energies: 5 3.870800e-02 1.053307e+00 9.972955e-01 (6 -> 8) +> Excitation energies: 6 4.555106e-02 1.239517e+00 9.980838e-01 (6 -> 9) +> Excitation energies: 7 7.941111e-02 2.160903e+00 3.973036e-02 (6 -> 7) +> Excitation energies: 8 8.870969e-02 2.413933e+00 8.322852e-02 (6 -> 7) +> Excitation energies: 9 1.586956e-01 4.318361e+00 9.099098e-02 (6 -> 11) +> Excitation energies: 10 1.904894e-01 5.183521e+00 3.031485e-02 (6 -> 8) +> Excitation energies: 11 1.967857e-01 5.354855e+00 3.081270e-02 (6 -> 9) +> Excitation energies: 12 2.042757e-01 5.558670e+00 1.383889e-01 (6 -> 10) +> Excitation energies: 13 2.596780e-01 7.066255e+00 9.198521e-01 (5 -> 11) +> Excitation energies: 14 2.810628e-01 7.648169e+00 1.351450e-01 (5 -> 11) +> Excitation energies: 15 2.844314e-01 7.739833e+00 1.968314e-02 (5 -> 13) +> Excitation energies: 16 2.950022e-01 8.027483e+00 1.833057e-01 (5 -> 12) +> Excitation energies: 17 2.990746e-01 8.138299e+00 9.364862e-01 (5 -> 12) +> Excitation energies: 18 3.007316e-01 8.183388e+00 -1.749839e-01 (5 -> 13) +> Excitation energies: 19 3.010918e-01 8.193192e+00 -1.053259e-01 (5 -> 13) +> Excitation energies: 20 3.045128e-01 8.286280e+00 7.305039e-01 (5 -> 13) +> Excitation energies: 21 3.069295e-01 8.352045e+00 4.860006e-02 (6 -> 11) +> Excitation energies: 22 3.414928e-01 9.292566e+00 5.820706e-01 (6 -> 11) +> Excitation energies: 23 3.544410e-01 9.644909e+00 9.378360e-01 (6 -> 12) +> Excitation energies: 24 3.572252e-01 9.720669e+00 -9.113523e-02 (5 -> 10) +> Excitation energies: 25 3.744776e-01 1.019014e+01 8.858828e-01 (6 -> 13) +> Excitation energies: 26 4.138390e-01 1.126122e+01 6.230400e-01 (6 -> 11) +> Excitation energies: 27 4.894974e-01 1.332001e+01 2.706434e-01 (4 -> 11) +> Excitation energies: 28 5.304540e-01 1.443450e+01 1.768930e-01 (4 -> 12) +> Excitation energies: 29 5.474338e-01 1.489655e+01 -5.974299e-02 (4 -> 11) +> Excitation energies: 30 5.532284e-01 1.505423e+01 1.004667e-01 (4 -> 11) +> Excitation energies: 31 5.605405e-01 1.525320e+01 9.179673e-01 (4 -> 11) +> Excitation energies: 32 5.860556e-01 1.594751e+01 9.252999e-01 (4 -> 12) +> Excitation energies: 33 6.049752e-01 1.646234e+01 9.298422e-01 (4 -> 13) +> Excitation energies: 34 6.956590e-01 1.893000e+01 9.686659e-01 (3 -> 11) +> Excitation energies: 35 6.966989e-01 1.895829e+01 9.718345e-01 (2 -> 11) +> Excitation energies: 36 7.509013e-01 2.043323e+01 9.902066e-01 (3 -> 12) +> Excitation energies: 37 7.538276e-01 2.051286e+01 9.919437e-01 (2 -> 12) +> Excitation energies: 38 7.716255e-01 2.099717e+01 9.431032e-01 (3 -> 13) +> Excitation energies: 39 7.723021e-01 2.101558e+01 9.458961e-01 (2 -> 13) +> Excitation energies: 40 8.665374e-01 2.357987e+01 9.320564e-01 (1 -> 11) +> Excitation energies: 41 8.888244e-01 2.418634e+01 9.432831e-01 (1 -> 12) +> Excitation energies: 42 9.098938e-01 2.475967e+01 9.204697e-01 (1 -> 13) +> Excitation energies: 43 9.883138e-01 2.689360e+01 9.766005e-01 (0 -> 7) +> Excitation energies: 44 1.013916e+00 2.759028e+01 9.970488e-01 (0 -> 8) +> Excitation energies: 45 1.020180e+00 2.776072e+01 9.975487e-01 (0 -> 9) > Excitation energies: 46 1.049750e+00 2.856539e+01 9.854992e-01 (0 -> 10) -> Excitation energies: 47 1.386499e+00 3.772887e+01 9.851236e-01 (0 -> 11) +> Excitation energies: 47 1.386499e+00 3.772887e+01 9.851237e-01 (0 -> 11) > Excitation energies: 48 1.430729e+00 3.893242e+01 9.790805e-01 (0 -> 12) -> Excitation energies: 49 1.450799e+00 3.947857e+01 9.775121e-01 (0 -> 13) +> Excitation energies: 49 1.450799e+00 3.947858e+01 9.775121e-01 (0 -> 13) < Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 < Total dipole moment: 1 -1.135378e-01 -8.318597e-02 7.833532e-02 1.610812e-01 -2.885844e-01 -2.114377e-01 1.991086e-01 4.094277e-01 < Total dipole moment: 2 -9.388901e-02 -3.791419e-02 7.155827e-03 1.015078e-01 -2.386421e-01 -9.636828e-02 1.818830e-02 2.580072e-01 @@ -104592,56 +104180,56 @@ < Total dipole moment: 47 -2.213788e-01 -7.271536e-02 6.968080e-02 2.432108e-01 -5.626888e-01 -1.848240e-01 1.771110e-01 6.181803e-01 < Total dipole moment: 48 -5.284326e-02 -4.836515e-02 -6.601691e-05 7.163520e-02 -1.343142e-01 -1.229320e-01 -1.677983e-04 1.820786e-01 < Total dipole moment: 49 -2.092020e-01 -2.698910e-02 3.789207e-02 2.143122e-01 -5.317386e-01 -6.859948e-02 9.631206e-02 5.447274e-01 -> Total dipole moment: 0 6.398107e+00 -2.343980e-01 4.336121e-02 6.402546e+00 1.626237e+01 -5.957804e-01 1.102132e-01 1.627365e+01 -> Total dipole moment: 1 6.398110e+00 -2.343980e-01 4.336122e-02 6.402549e+00 1.626238e+01 -5.957804e-01 1.102132e-01 1.627366e+01 -> Total dipole moment: 2 6.398543e+00 -2.343986e-01 4.336200e-02 6.402982e+00 1.626348e+01 -5.957820e-01 1.102152e-01 1.627476e+01 -> Total dipole moment: 3 6.398740e+00 -2.343988e-01 4.336220e-02 6.403178e+00 1.626398e+01 -5.957823e-01 1.102157e-01 1.627526e+01 -> Total dipole moment: 4 7.185799e+00 -2.354498e-01 4.453890e-02 7.189793e+00 1.826448e+01 -5.984537e-01 1.132066e-01 1.827464e+01 -> Total dipole moment: 5 7.453222e+00 -2.837023e-01 8.523841e-02 7.459107e+00 1.894421e+01 -7.210994e-01 2.166545e-01 1.895916e+01 -> Total dipole moment: 6 7.435387e+00 -2.740570e-01 5.215606e-02 7.440618e+00 1.889887e+01 -6.965837e-01 1.325675e-01 1.891217e+01 -> Total dipole moment: 7 6.399465e+00 -2.344436e-01 4.336980e-02 6.403905e+00 1.626582e+01 -5.958964e-01 1.102351e-01 1.627711e+01 -> Total dipole moment: 8 6.405515e+00 -2.346355e-01 4.337414e-02 6.409957e+00 1.628120e+01 -5.963839e-01 1.102461e-01 1.629249e+01 -> Total dipole moment: 9 6.393868e+00 -2.378801e-01 4.359870e-02 6.398440e+00 1.625159e+01 -6.046311e-01 1.108169e-01 1.626322e+01 -> Total dipole moment: 10 6.399294e+00 -2.344695e-01 4.340208e-02 6.403735e+00 1.626539e+01 -5.959622e-01 1.103171e-01 1.627667e+01 -> Total dipole moment: 11 6.399235e+00 -2.344462e-01 4.336432e-02 6.403675e+00 1.626524e+01 -5.959028e-01 1.102211e-01 1.627652e+01 -> Total dipole moment: 12 6.375788e+00 -2.402771e-01 4.251306e-02 6.380456e+00 1.620564e+01 -6.107235e-01 1.080574e-01 1.621750e+01 -> Total dipole moment: 13 6.323241e+00 -6.403770e-01 5.770517e-02 6.355847e+00 1.607208e+01 -1.627676e+00 1.466719e-01 1.615496e+01 -> Total dipole moment: 14 6.399446e+00 -2.391005e-01 4.363172e-02 6.404060e+00 1.626577e+01 -6.077329e-01 1.109008e-01 1.627750e+01 -> Total dipole moment: 15 6.398136e+00 -2.343626e-01 4.335431e-02 6.402574e+00 1.626244e+01 -5.956904e-01 1.101957e-01 1.627372e+01 -> Total dipole moment: 16 6.410377e+00 -2.530999e-01 4.252773e-02 6.415512e+00 1.629356e+01 -6.433158e-01 1.080947e-01 1.630661e+01 -> Total dipole moment: 17 6.607764e+00 -7.178785e-01 1.924658e-02 6.646673e+00 1.679526e+01 -1.824666e+00 4.891994e-02 1.689416e+01 -> Total dipole moment: 18 6.400380e+00 -2.088569e-01 4.305874e-02 6.403932e+00 1.626815e+01 -5.308613e-01 1.094444e-01 1.627717e+01 -> Total dipole moment: 19 6.400852e+00 -2.249939e-01 4.330539e-02 6.404951e+00 1.626935e+01 -5.718776e-01 1.100713e-01 1.627977e+01 -> Total dipole moment: 20 6.259914e+00 2.037620e-01 4.769785e-02 6.263411e+00 1.591112e+01 5.179116e-01 1.212359e-01 1.592001e+01 -> Total dipole moment: 21 6.396538e+00 -2.339246e-01 4.340825e-02 6.400961e+00 1.625838e+01 -5.945772e-01 1.103328e-01 1.626962e+01 -> Total dipole moment: 22 6.164164e+00 -3.237462e-01 5.256093e-02 6.172884e+00 1.566775e+01 -8.228808e-01 1.335966e-01 1.568991e+01 -> Total dipole moment: 23 6.096521e+00 -7.473635e-01 2.694017e-02 6.142218e+00 1.549581e+01 -1.899609e+00 6.847510e-02 1.561196e+01 -> Total dipole moment: 24 6.391574e+00 -2.390888e-01 4.283066e-02 6.396188e+00 1.624576e+01 -6.077033e-01 1.088647e-01 1.625749e+01 -> Total dipole moment: 25 6.026602e+00 7.122894e-01 4.555817e-02 6.068720e+00 1.531810e+01 1.810459e+00 1.157973e-01 1.542515e+01 -> Total dipole moment: 26 6.113790e+00 -2.801421e-01 5.420580e-02 6.120445e+00 1.553971e+01 -7.120503e-01 1.377774e-01 1.555662e+01 -> Total dipole moment: 27 6.306293e+00 -2.726306e-01 4.433405e-02 6.312339e+00 1.602900e+01 -6.929581e-01 1.126859e-01 1.604437e+01 -> Total dipole moment: 28 6.329368e+00 -2.627133e-01 4.067587e-02 6.334948e+00 1.608765e+01 -6.677508e-01 1.033878e-01 1.610184e+01 -> Total dipole moment: 29 6.392191e+00 -2.367841e-01 4.335528e-02 6.396722e+00 1.624733e+01 -6.018453e-01 1.101982e-01 1.625885e+01 -> Total dipole moment: 30 6.385868e+00 -2.398638e-01 4.342692e-02 6.390519e+00 1.623126e+01 -6.096730e-01 1.103803e-01 1.624308e+01 -> Total dipole moment: 31 5.367354e+00 -6.104656e-01 5.275295e-02 5.402216e+00 1.364246e+01 -1.551649e+00 1.340846e-01 1.373107e+01 -> Total dipole moment: 32 5.668888e+00 -6.989527e-01 1.479860e-02 5.711834e+00 1.440888e+01 -1.776561e+00 3.761429e-02 1.451804e+01 -> Total dipole moment: 33 5.504343e+00 7.005725e-01 3.267809e-02 5.548843e+00 1.399065e+01 1.780678e+00 8.305944e-02 1.410376e+01 -> Total dipole moment: 34 5.064603e+00 -7.079555e-01 5.905087e-02 5.114185e+00 1.287294e+01 -1.799444e+00 1.500924e-01 1.299896e+01 -> Total dipole moment: 35 5.063245e+00 -7.096135e-01 6.448612e-02 5.113136e+00 1.286949e+01 -1.803658e+00 1.639074e-01 1.299630e+01 -> Total dipole moment: 36 5.444970e+00 -7.328446e-01 1.495415e-02 5.494086e+00 1.383974e+01 -1.862706e+00 3.800967e-02 1.396458e+01 -> Total dipole moment: 37 5.442739e+00 -7.309593e-01 2.109153e-02 5.491644e+00 1.383407e+01 -1.857913e+00 5.360933e-02 1.395837e+01 -> Total dipole moment: 38 5.298771e+00 8.063855e-01 3.511371e-02 5.359894e+00 1.346813e+01 2.049628e+00 8.925016e-02 1.362349e+01 -> Total dipole moment: 39 5.297980e+00 8.028594e-01 3.998489e-02 5.358616e+00 1.346612e+01 2.040665e+00 1.016315e-01 1.362025e+01 -> Total dipole moment: 40 5.767601e+00 -6.548420e-01 5.744067e-02 5.804941e+00 1.465978e+01 -1.664443e+00 1.459996e-01 1.475469e+01 -> Total dipole moment: 41 6.060049e+00 -7.245194e-01 1.653402e-02 6.103229e+00 1.540311e+01 -1.841545e+00 4.202529e-02 1.551286e+01 -> Total dipole moment: 42 5.923271e+00 6.852351e-01 3.653688e-02 5.962887e+00 1.505546e+01 1.741694e+00 9.286751e-02 1.515615e+01 -> Total dipole moment: 43 6.888773e+00 -2.249485e-01 3.267210e-02 6.892522e+00 1.750952e+01 -5.717622e-01 8.304420e-02 1.751905e+01 -> Total dipole moment: 44 7.147686e+00 -2.654519e-01 7.262322e-02 7.152982e+00 1.816761e+01 -6.747115e-01 1.845899e-01 1.818107e+01 -> Total dipole moment: 45 7.130534e+00 -2.555375e-01 3.937749e-02 7.135220e+00 1.812401e+01 -6.495116e-01 1.000876e-01 1.813592e+01 -> Total dipole moment: 46 5.001839e+00 -4.002895e-01 -1.025612e-02 5.017842e+00 1.271341e+01 -1.017435e+00 -2.606847e-02 1.275408e+01 -> Total dipole moment: 47 5.411609e+00 -7.160841e-01 5.911841e-02 5.459101e+00 1.375494e+01 -1.820105e+00 1.502640e-01 1.387565e+01 -> Total dipole moment: 48 5.790029e+00 -7.437773e-01 1.535910e-02 5.837626e+00 1.471679e+01 -1.890494e+00 3.903893e-02 1.483777e+01 -> Total dipole moment: 49 5.646043e+00 7.923240e-01 3.503275e-02 5.701474e+00 1.435081e+01 2.013887e+00 8.904440e-02 1.449170e+01 +> Total dipole moment: 0 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 +> Total dipole moment: 1 6.398108e+00 -2.343986e-01 4.336920e-02 6.402547e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627366e+01 +> Total dipole moment: 2 6.398541e+00 -2.343992e-01 4.336998e-02 6.402980e+00 1.626347e+01 -5.957836e-01 1.102355e-01 1.627475e+01 +> Total dipole moment: 3 6.398738e+00 -2.343994e-01 4.337018e-02 6.403177e+00 1.626397e+01 -5.957839e-01 1.102360e-01 1.627525e+01 +> Total dipole moment: 4 7.185795e+00 -2.354476e-01 4.454858e-02 7.189789e+00 1.826447e+01 -5.984482e-01 1.132312e-01 1.827462e+01 +> Total dipole moment: 5 7.453221e+00 -2.836995e-01 8.525124e-02 7.459105e+00 1.894420e+01 -7.210924e-01 2.166871e-01 1.895916e+01 +> Total dipole moment: 6 7.435383e+00 -2.740545e-01 5.216764e-02 7.440615e+00 1.889886e+01 -6.965773e-01 1.325970e-01 1.891216e+01 +> Total dipole moment: 7 6.399463e+00 -2.344442e-01 4.337778e-02 6.403903e+00 1.626582e+01 -5.958980e-01 1.102553e-01 1.627710e+01 +> Total dipole moment: 8 6.405513e+00 -2.346361e-01 4.338212e-02 6.409956e+00 1.628119e+01 -5.963855e-01 1.102664e-01 1.629249e+01 +> Total dipole moment: 9 6.393866e+00 -2.378808e-01 4.360649e-02 6.398439e+00 1.625159e+01 -6.046327e-01 1.108367e-01 1.626321e+01 +> Total dipole moment: 10 6.399292e+00 -2.344701e-01 4.341006e-02 6.403733e+00 1.626538e+01 -5.959638e-01 1.103374e-01 1.627667e+01 +> Total dipole moment: 11 6.399234e+00 -2.344468e-01 4.337230e-02 6.403674e+00 1.626523e+01 -5.959044e-01 1.102414e-01 1.627652e+01 +> Total dipole moment: 12 6.375787e+00 -2.402776e-01 4.252150e-02 6.380454e+00 1.620564e+01 -6.107249e-01 1.080789e-01 1.621750e+01 +> Total dipole moment: 13 6.323241e+00 -6.403792e-01 5.769122e-02 6.355847e+00 1.607208e+01 -1.627682e+00 1.466365e-01 1.615495e+01 +> Total dipole moment: 14 6.399444e+00 -2.391011e-01 4.363920e-02 6.404058e+00 1.626577e+01 -6.077345e-01 1.109198e-01 1.627750e+01 +> Total dipole moment: 15 6.398134e+00 -2.343636e-01 4.336229e-02 6.402572e+00 1.626244e+01 -5.956931e-01 1.102160e-01 1.627372e+01 +> Total dipole moment: 16 6.410374e+00 -2.530990e-01 4.253696e-02 6.415510e+00 1.629355e+01 -6.433137e-01 1.081182e-01 1.630660e+01 +> Total dipole moment: 17 6.607760e+00 -7.178814e-01 1.928554e-02 6.646670e+00 1.679525e+01 -1.824673e+00 4.901898e-02 1.689415e+01 +> Total dipole moment: 18 6.400379e+00 -2.088641e-01 4.306672e-02 6.403931e+00 1.626814e+01 -5.308797e-01 1.094647e-01 1.627717e+01 +> Total dipole moment: 19 6.400850e+00 -2.249942e-01 4.331326e-02 6.404950e+00 1.626934e+01 -5.718784e-01 1.100913e-01 1.627976e+01 +> Total dipole moment: 20 6.259916e+00 2.037670e-01 4.769591e-02 6.263413e+00 1.591112e+01 5.179241e-01 1.212309e-01 1.592001e+01 +> Total dipole moment: 21 6.396537e+00 -2.339250e-01 4.341617e-02 6.400960e+00 1.625838e+01 -5.945783e-01 1.103529e-01 1.626962e+01 +> Total dipole moment: 22 6.164162e+00 -3.237467e-01 5.256084e-02 6.172882e+00 1.566774e+01 -8.228822e-01 1.335964e-01 1.568990e+01 +> Total dipole moment: 23 6.096520e+00 -7.473610e-01 2.698416e-02 6.142217e+00 1.549581e+01 -1.899603e+00 6.858690e-02 1.561196e+01 +> Total dipole moment: 24 6.391572e+00 -2.390892e-01 4.283897e-02 6.396186e+00 1.624576e+01 -6.077042e-01 1.088858e-01 1.625749e+01 +> Total dipole moment: 25 6.026596e+00 7.122936e-01 4.556433e-02 6.068715e+00 1.531808e+01 1.810470e+00 1.158130e-01 1.542514e+01 +> Total dipole moment: 26 6.113787e+00 -2.801413e-01 5.420402e-02 6.120442e+00 1.553970e+01 -7.120484e-01 1.377729e-01 1.555661e+01 +> Total dipole moment: 27 6.306291e+00 -2.726314e-01 4.433982e-02 6.312337e+00 1.602900e+01 -6.929600e-01 1.127006e-01 1.604436e+01 +> Total dipole moment: 28 6.329366e+00 -2.627141e-01 4.068578e-02 6.334946e+00 1.608765e+01 -6.677528e-01 1.034130e-01 1.610183e+01 +> Total dipole moment: 29 6.392188e+00 -2.367853e-01 4.336322e-02 6.396719e+00 1.624732e+01 -6.018483e-01 1.102183e-01 1.625884e+01 +> Total dipole moment: 30 6.385868e+00 -2.398640e-01 4.343466e-02 6.390519e+00 1.623126e+01 -6.096735e-01 1.103999e-01 1.624308e+01 +> Total dipole moment: 31 5.367353e+00 -6.104679e-01 5.273938e-02 5.402216e+00 1.364245e+01 -1.551655e+00 1.340501e-01 1.373107e+01 +> Total dipole moment: 32 5.668887e+00 -6.989543e-01 1.483749e-02 5.711833e+00 1.440888e+01 -1.776565e+00 3.771315e-02 1.451803e+01 +> Total dipole moment: 33 5.504342e+00 7.005713e-01 3.268129e-02 5.548843e+00 1.399065e+01 1.780675e+00 8.306757e-02 1.410375e+01 +> Total dipole moment: 34 5.064601e+00 -7.079556e-01 5.903302e-02 5.114183e+00 1.287293e+01 -1.799444e+00 1.500470e-01 1.299896e+01 +> Total dipole moment: 35 5.063245e+00 -7.096137e-01 6.446837e-02 5.113135e+00 1.286949e+01 -1.803659e+00 1.638623e-01 1.299630e+01 +> Total dipole moment: 36 5.444968e+00 -7.328449e-01 1.499570e-02 5.494084e+00 1.383973e+01 -1.862706e+00 3.811527e-02 1.396457e+01 +> Total dipole moment: 37 5.442738e+00 -7.309599e-01 2.113284e-02 5.491643e+00 1.383406e+01 -1.857915e+00 5.371433e-02 1.395837e+01 +> Total dipole moment: 38 5.298768e+00 8.063861e-01 3.511647e-02 5.359891e+00 1.346813e+01 2.049629e+00 8.925718e-02 1.362349e+01 +> Total dipole moment: 39 5.297978e+00 8.028603e-01 3.998786e-02 5.358615e+00 1.346612e+01 2.040668e+00 1.016390e-01 1.362024e+01 +> Total dipole moment: 40 5.767599e+00 -6.548424e-01 5.742572e-02 5.804939e+00 1.465978e+01 -1.664444e+00 1.459617e-01 1.475469e+01 +> Total dipole moment: 41 6.060048e+00 -7.245196e-01 1.657431e-02 6.103227e+00 1.540311e+01 -1.841546e+00 4.212770e-02 1.551286e+01 +> Total dipole moment: 42 5.923269e+00 6.852370e-01 3.653918e-02 5.962885e+00 1.505545e+01 1.741699e+00 9.287335e-02 1.515614e+01 +> Total dipole moment: 43 6.888769e+00 -2.249498e-01 3.267744e-02 6.892518e+00 1.750951e+01 -5.717655e-01 8.305778e-02 1.751904e+01 +> Total dipole moment: 44 7.147685e+00 -2.654527e-01 7.263233e-02 7.152982e+00 1.816761e+01 -6.747135e-01 1.846130e-01 1.818107e+01 +> Total dipole moment: 45 7.130532e+00 -2.555385e-01 3.938533e-02 7.135218e+00 1.812401e+01 -6.495142e-01 1.001075e-01 1.813592e+01 +> Total dipole moment: 46 5.001838e+00 -4.002905e-01 -1.023584e-02 5.017840e+00 1.271341e+01 -1.017437e+00 -2.601693e-02 1.275408e+01 +> Total dipole moment: 47 5.411608e+00 -7.160842e-01 5.910073e-02 5.459100e+00 1.375494e+01 -1.820105e+00 1.502191e-01 1.387565e+01 +> Total dipole moment: 48 5.790028e+00 -7.437775e-01 1.540070e-02 5.837625e+00 1.471679e+01 -1.890494e+00 3.914467e-02 1.483777e+01 +> Total dipole moment: 49 5.646041e+00 7.923247e-01 3.503559e-02 5.701472e+00 1.435081e+01 2.013889e+00 8.905161e-02 1.449170e+01 < Electronic dipole moment: 0 -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 < Electronic dipole moment: 1 -8.398222e-02 -2.569896e-02 7.365312e-02 1.146221e-01 -2.134616e-01 -6.532026e-02 1.872076e-01 2.913404e-01 < Electronic dipole moment: 2 -6.433343e-02 1.957282e-02 2.473619e-03 6.729045e-02 -1.635193e-01 4.974916e-02 6.287313e-03 1.710353e-01 @@ -104692,56 +104280,56 @@ < Electronic dipole moment: 47 -1.918232e-01 -1.522835e-02 6.499859e-02 2.031080e-01 -4.875660e-01 -3.870661e-02 1.652100e-01 5.162491e-01 < Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02 < Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01 -> Electronic dipole moment: 0 6.427663e+00 -1.769110e-01 3.867901e-02 6.430213e+00 1.633749e+01 -4.496629e-01 9.831224e-02 1.634398e+01 -> Electronic dipole moment: 1 6.427665e+00 -1.769110e-01 3.867901e-02 6.430216e+00 1.633750e+01 -4.496629e-01 9.831225e-02 1.634398e+01 -> Electronic dipole moment: 2 6.428099e+00 -1.769116e-01 3.867979e-02 6.430649e+00 1.633860e+01 -4.496646e-01 9.831424e-02 1.634508e+01 -> Electronic dipole moment: 3 6.428295e+00 -1.769117e-01 3.867999e-02 6.430846e+00 1.633910e+01 -4.496649e-01 9.831475e-02 1.634558e+01 -> Electronic dipole moment: 4 7.215355e+00 -1.779628e-01 3.985669e-02 7.217659e+00 1.833961e+01 -4.523363e-01 1.013056e-01 1.834546e+01 -> Electronic dipole moment: 5 7.482778e+00 -2.262153e-01 8.055620e-02 7.486630e+00 1.901933e+01 -5.749820e-01 2.047535e-01 1.902912e+01 -> Electronic dipole moment: 6 7.464942e+00 -2.165700e-01 4.747385e-02 7.468234e+00 1.897399e+01 -5.504662e-01 1.206665e-01 1.898236e+01 -> Electronic dipole moment: 7 6.429021e+00 -1.769566e-01 3.868759e-02 6.431572e+00 1.634094e+01 -4.497790e-01 9.833407e-02 1.634743e+01 -> Electronic dipole moment: 8 6.435070e+00 -1.771484e-01 3.869193e-02 6.437624e+00 1.635632e+01 -4.502665e-01 9.834509e-02 1.636281e+01 -> Electronic dipole moment: 9 6.423423e+00 -1.803931e-01 3.891649e-02 6.426074e+00 1.632672e+01 -4.585137e-01 9.891587e-02 1.633345e+01 -> Electronic dipole moment: 10 6.428849e+00 -1.769825e-01 3.871987e-02 6.431401e+00 1.634051e+01 -4.498448e-01 9.841610e-02 1.634700e+01 -> Electronic dipole moment: 11 6.428791e+00 -1.769592e-01 3.868211e-02 6.431342e+00 1.634036e+01 -4.497854e-01 9.832015e-02 1.634684e+01 -> Electronic dipole moment: 12 6.405344e+00 -1.827900e-01 3.783085e-02 6.408063e+00 1.628076e+01 -4.646060e-01 9.615644e-02 1.628768e+01 -> Electronic dipole moment: 13 6.352797e+00 -5.828900e-01 5.302296e-02 6.379702e+00 1.614720e+01 -1.481559e+00 1.347709e-01 1.621559e+01 -> Electronic dipole moment: 14 6.429002e+00 -1.816135e-01 3.894951e-02 6.431684e+00 1.634090e+01 -4.616155e-01 9.899980e-02 1.634771e+01 -> Electronic dipole moment: 15 6.427692e+00 -1.768756e-01 3.867210e-02 6.430241e+00 1.633757e+01 -4.495730e-01 9.829469e-02 1.634405e+01 -> Electronic dipole moment: 16 6.439932e+00 -1.956129e-01 3.784552e-02 6.443014e+00 1.636868e+01 -4.971984e-01 9.619374e-02 1.637651e+01 -> Electronic dipole moment: 17 6.637320e+00 -6.603915e-01 1.456437e-02 6.670108e+00 1.687039e+01 -1.678548e+00 3.701895e-02 1.695373e+01 -> Electronic dipole moment: 18 6.429936e+00 -1.513698e-01 3.837653e-02 6.431832e+00 1.634327e+01 -3.847438e-01 9.754344e-02 1.634809e+01 -> Electronic dipole moment: 19 6.430407e+00 -1.675069e-01 3.862318e-02 6.432704e+00 1.634447e+01 -4.257602e-01 9.817036e-02 1.635031e+01 -> Electronic dipole moment: 20 6.289469e+00 2.612490e-01 4.301564e-02 6.295040e+00 1.598624e+01 6.640290e-01 1.093349e-01 1.600040e+01 -> Electronic dipole moment: 21 6.426094e+00 -1.764376e-01 3.872604e-02 6.428632e+00 1.633350e+01 -4.484597e-01 9.843180e-02 1.633996e+01 -> Electronic dipole moment: 22 6.193720e+00 -2.662592e-01 4.787872e-02 6.199625e+00 1.574287e+01 -6.767634e-01 1.216956e-01 1.575788e+01 -> Electronic dipole moment: 23 6.126076e+00 -6.898765e-01 2.225796e-02 6.164839e+00 1.557094e+01 -1.753492e+00 5.657411e-02 1.566946e+01 -> Electronic dipole moment: 24 6.421130e+00 -1.816018e-01 3.814845e-02 6.423810e+00 1.632089e+01 -4.615859e-01 9.696371e-02 1.632770e+01 -> Electronic dipole moment: 25 6.056158e+00 7.697764e-01 4.087596e-02 6.105021e+00 1.539322e+01 1.956577e+00 1.038964e-01 1.551742e+01 -> Electronic dipole moment: 26 6.143346e+00 -2.226551e-01 4.952359e-02 6.147579e+00 1.561483e+01 -5.659329e-01 1.258764e-01 1.562559e+01 -> Electronic dipole moment: 27 6.335848e+00 -2.151436e-01 3.965184e-02 6.339624e+00 1.610412e+01 -5.468406e-01 1.007849e-01 1.611372e+01 -> Electronic dipole moment: 28 6.358923e+00 -2.052263e-01 3.599366e-02 6.362336e+00 1.616277e+01 -5.216333e-01 9.148677e-02 1.617145e+01 -> Electronic dipole moment: 29 6.421747e+00 -1.792971e-01 3.867307e-02 6.424366e+00 1.632246e+01 -4.557279e-01 9.829717e-02 1.632911e+01 -> Electronic dipole moment: 30 6.415424e+00 -1.823768e-01 3.874471e-02 6.418133e+00 1.630638e+01 -4.635556e-01 9.847926e-02 1.631327e+01 -> Electronic dipole moment: 31 5.396909e+00 -5.529786e-01 4.807074e-02 5.425378e+00 1.371758e+01 -1.405532e+00 1.221836e-01 1.378994e+01 -> Electronic dipole moment: 32 5.698444e+00 -6.414657e-01 1.011639e-02 5.734444e+00 1.448400e+01 -1.630444e+00 2.571330e-02 1.457550e+01 -> Electronic dipole moment: 33 5.533899e+00 7.580595e-01 2.799588e-02 5.585649e+00 1.406577e+01 1.926795e+00 7.115845e-02 1.419731e+01 -> Electronic dipole moment: 34 5.094158e+00 -6.504685e-01 5.436866e-02 5.135807e+00 1.294806e+01 -1.653326e+00 1.381914e-01 1.305392e+01 -> Electronic dipole moment: 35 5.092801e+00 -6.521265e-01 5.980391e-02 5.134731e+00 1.294461e+01 -1.657541e+00 1.520064e-01 1.305119e+01 -> Electronic dipole moment: 36 5.474526e+00 -6.753576e-01 1.027194e-02 5.516035e+00 1.391486e+01 -1.716588e+00 2.610868e-02 1.402037e+01 -> Electronic dipole moment: 37 5.472295e+00 -6.734722e-01 1.640932e-02 5.513605e+00 1.390919e+01 -1.711796e+00 4.170834e-02 1.401419e+01 -> Electronic dipole moment: 38 5.328326e+00 8.638725e-01 3.043150e-02 5.397987e+00 1.354326e+01 2.195745e+00 7.734917e-02 1.372032e+01 -> Electronic dipole moment: 39 5.327535e+00 8.603464e-01 3.530268e-02 5.396673e+00 1.354125e+01 2.186783e+00 8.973049e-02 1.371698e+01 -> Electronic dipole moment: 40 5.797157e+00 -5.973550e-01 5.275846e-02 5.828091e+00 1.473491e+01 -1.518325e+00 1.340987e-01 1.481353e+01 -> Electronic dipole moment: 41 6.089605e+00 -6.670324e-01 1.185181e-02 6.126039e+00 1.547823e+01 -1.695428e+00 3.012430e-02 1.557084e+01 -> Electronic dipole moment: 42 5.952827e+00 7.427221e-01 3.185467e-02 5.999066e+00 1.513058e+01 1.887812e+00 8.096652e-02 1.524811e+01 -> Electronic dipole moment: 43 6.918328e+00 -1.674615e-01 2.798989e-02 6.920411e+00 1.758464e+01 -4.256448e-01 7.114321e-02 1.758993e+01 -> Electronic dipole moment: 44 7.177241e+00 -2.079649e-01 6.794101e-02 7.180575e+00 1.824273e+01 -5.285941e-01 1.726889e-01 1.825120e+01 -> Electronic dipole moment: 45 7.160090e+00 -1.980505e-01 3.469528e-02 7.162912e+00 1.819914e+01 -5.033942e-01 8.818662e-02 1.820631e+01 -> Electronic dipole moment: 46 5.031395e+00 -3.428025e-01 -1.493833e-02 5.043082e+00 1.278853e+01 -8.713173e-01 -3.796946e-02 1.281824e+01 -> Electronic dipole moment: 47 5.441165e+00 -6.585971e-01 5.443620e-02 5.481149e+00 1.383006e+01 -1.673987e+00 1.383631e-01 1.393169e+01 -> Electronic dipole moment: 48 5.819585e+00 -6.862903e-01 1.067689e-02 5.859921e+00 1.479191e+01 -1.744376e+00 2.713794e-02 1.489444e+01 -> Electronic dipole moment: 49 5.675599e+00 8.498110e-01 3.035055e-02 5.738948e+00 1.442594e+01 2.160004e+00 7.714341e-02 1.458695e+01 +> Electronic dipole moment: 0 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 +> Electronic dipole moment: 1 6.427664e+00 -1.769116e-01 3.868699e-02 6.430214e+00 1.633749e+01 -4.496645e-01 9.833253e-02 1.634398e+01 +> Electronic dipole moment: 2 6.428097e+00 -1.769122e-01 3.868777e-02 6.430647e+00 1.633860e+01 -4.496661e-01 9.833452e-02 1.634508e+01 +> Electronic dipole moment: 3 6.428294e+00 -1.769124e-01 3.868797e-02 6.430844e+00 1.633910e+01 -4.496664e-01 9.833503e-02 1.634558e+01 +> Electronic dipole moment: 4 7.215350e+00 -1.779606e-01 3.986638e-02 7.217654e+00 1.833959e+01 -4.523308e-01 1.013302e-01 1.834545e+01 +> Electronic dipole moment: 5 7.482776e+00 -2.262125e-01 8.056903e-02 7.486629e+00 1.901932e+01 -5.749750e-01 2.047861e-01 1.902912e+01 +> Electronic dipole moment: 6 7.464939e+00 -2.165675e-01 4.748544e-02 7.468231e+00 1.897399e+01 -5.504598e-01 1.206960e-01 1.898235e+01 +> Electronic dipole moment: 7 6.429019e+00 -1.769572e-01 3.869557e-02 6.431570e+00 1.634094e+01 -4.497805e-01 9.835434e-02 1.634742e+01 +> Electronic dipole moment: 8 6.435068e+00 -1.771491e-01 3.869991e-02 6.437623e+00 1.635632e+01 -4.502681e-01 9.836537e-02 1.636281e+01 +> Electronic dipole moment: 9 6.423422e+00 -1.803938e-01 3.892429e-02 6.426072e+00 1.632671e+01 -4.585153e-01 9.893569e-02 1.633345e+01 +> Electronic dipole moment: 10 6.428848e+00 -1.769831e-01 3.872785e-02 6.431400e+00 1.634050e+01 -4.498463e-01 9.843640e-02 1.634699e+01 +> Electronic dipole moment: 11 6.428789e+00 -1.769598e-01 3.869010e-02 6.431341e+00 1.634036e+01 -4.497870e-01 9.834043e-02 1.634684e+01 +> Electronic dipole moment: 12 6.405342e+00 -1.827906e-01 3.783930e-02 6.408061e+00 1.628076e+01 -4.646075e-01 9.617791e-02 1.628767e+01 +> Electronic dipole moment: 13 6.352796e+00 -5.828922e-01 5.300901e-02 6.379702e+00 1.614720e+01 -1.481564e+00 1.347355e-01 1.621559e+01 +> Electronic dipole moment: 14 6.429000e+00 -1.816141e-01 3.895699e-02 6.431683e+00 1.634089e+01 -4.616171e-01 9.901882e-02 1.634771e+01 +> Electronic dipole moment: 15 6.427690e+00 -1.768766e-01 3.868008e-02 6.430240e+00 1.633756e+01 -4.495757e-01 9.831498e-02 1.634404e+01 +> Electronic dipole moment: 16 6.439930e+00 -1.956120e-01 3.785475e-02 6.443011e+00 1.636867e+01 -4.971962e-01 9.621720e-02 1.637650e+01 +> Electronic dipole moment: 17 6.637316e+00 -6.603944e-01 1.460334e-02 6.670104e+00 1.687038e+01 -1.678555e+00 3.711799e-02 1.695372e+01 +> Electronic dipole moment: 18 6.429935e+00 -1.513771e-01 3.838451e-02 6.431831e+00 1.634327e+01 -3.847622e-01 9.756371e-02 1.634809e+01 +> Electronic dipole moment: 19 6.430406e+00 -1.675072e-01 3.863105e-02 6.432703e+00 1.634447e+01 -4.257610e-01 9.819036e-02 1.635030e+01 +> Electronic dipole moment: 20 6.289471e+00 2.612540e-01 4.301370e-02 6.295042e+00 1.598624e+01 6.640415e-01 1.093299e-01 1.600040e+01 +> Electronic dipole moment: 21 6.426092e+00 -1.764380e-01 3.873396e-02 6.428631e+00 1.633350e+01 -4.484608e-01 9.845192e-02 1.633995e+01 +> Electronic dipole moment: 22 6.193718e+00 -2.662597e-01 4.787863e-02 6.199623e+00 1.574286e+01 -6.767647e-01 1.216954e-01 1.575787e+01 +> Electronic dipole moment: 23 6.126075e+00 -6.898740e-01 2.230195e-02 6.164838e+00 1.557093e+01 -1.753485e+00 5.668591e-02 1.566946e+01 +> Electronic dipole moment: 24 6.421128e+00 -1.816022e-01 3.815676e-02 6.423809e+00 1.632088e+01 -4.615868e-01 9.698483e-02 1.632770e+01 +> Electronic dipole moment: 25 6.056151e+00 7.697806e-01 4.088212e-02 6.105015e+00 1.539320e+01 1.956588e+00 1.039120e-01 1.551740e+01 +> Electronic dipole moment: 26 6.143342e+00 -2.226543e-01 4.952181e-02 6.147575e+00 1.561482e+01 -5.659309e-01 1.258719e-01 1.562558e+01 +> Electronic dipole moment: 27 6.335846e+00 -2.151444e-01 3.965761e-02 6.339622e+00 1.610412e+01 -5.468425e-01 1.007996e-01 1.611372e+01 +> Electronic dipole moment: 28 6.358921e+00 -2.052271e-01 3.600357e-02 6.362334e+00 1.616277e+01 -5.216354e-01 9.151197e-02 1.617144e+01 +> Electronic dipole moment: 29 6.421744e+00 -1.792983e-01 3.868101e-02 6.424363e+00 1.632245e+01 -4.557308e-01 9.831734e-02 1.632910e+01 +> Electronic dipole moment: 30 6.415423e+00 -1.823770e-01 3.875245e-02 6.418132e+00 1.630638e+01 -4.635561e-01 9.849893e-02 1.631327e+01 +> Electronic dipole moment: 31 5.396909e+00 -5.529809e-01 4.805717e-02 5.425378e+00 1.371758e+01 -1.405538e+00 1.221492e-01 1.378994e+01 +> Electronic dipole moment: 32 5.698442e+00 -6.414673e-01 1.015528e-02 5.734442e+00 1.448400e+01 -1.630448e+00 2.581216e-02 1.457550e+01 +> Electronic dipole moment: 33 5.533898e+00 7.580583e-01 2.799908e-02 5.585648e+00 1.406577e+01 1.926792e+00 7.116658e-02 1.419730e+01 +> Electronic dipole moment: 34 5.094157e+00 -6.504686e-01 5.435081e-02 5.135805e+00 1.294806e+01 -1.653327e+00 1.381460e-01 1.305392e+01 +> Electronic dipole moment: 35 5.092800e+00 -6.521267e-01 5.978616e-02 5.134731e+00 1.294461e+01 -1.657541e+00 1.519613e-01 1.305119e+01 +> Electronic dipole moment: 36 5.474523e+00 -6.753579e-01 1.031349e-02 5.516033e+00 1.391485e+01 -1.716589e+00 2.621428e-02 1.402036e+01 +> Electronic dipole moment: 37 5.472293e+00 -6.734729e-01 1.645063e-02 5.513604e+00 1.390918e+01 -1.711798e+00 4.181334e-02 1.401419e+01 +> Electronic dipole moment: 38 5.328323e+00 8.638731e-01 3.043426e-02 5.397984e+00 1.354325e+01 2.195747e+00 7.735619e-02 1.372031e+01 +> Electronic dipole moment: 39 5.327534e+00 8.603473e-01 3.530565e-02 5.396671e+00 1.354124e+01 2.186785e+00 8.973802e-02 1.371697e+01 +> Electronic dipole moment: 40 5.797155e+00 -5.973553e-01 5.274351e-02 5.828089e+00 1.473490e+01 -1.518326e+00 1.340607e-01 1.481353e+01 +> Electronic dipole moment: 41 6.089603e+00 -6.670326e-01 1.189210e-02 6.126038e+00 1.547823e+01 -1.695428e+00 3.022671e-02 1.557084e+01 +> Electronic dipole moment: 42 5.952824e+00 7.427241e-01 3.185697e-02 5.999064e+00 1.513057e+01 1.887817e+00 8.097236e-02 1.524810e+01 +> Electronic dipole moment: 43 6.918325e+00 -1.674628e-01 2.799523e-02 6.920408e+00 1.758463e+01 -4.256481e-01 7.115679e-02 1.758993e+01 +> Electronic dipole moment: 44 7.177241e+00 -2.079657e-01 6.795012e-02 7.180575e+00 1.824273e+01 -5.285961e-01 1.727120e-01 1.825120e+01 +> Electronic dipole moment: 45 7.160088e+00 -1.980515e-01 3.470312e-02 7.162910e+00 1.819913e+01 -5.033968e-01 8.820655e-02 1.820631e+01 +> Electronic dipole moment: 46 5.031394e+00 -3.428035e-01 -1.491805e-02 5.043080e+00 1.278853e+01 -8.713197e-01 -3.791792e-02 1.281823e+01 +> Electronic dipole moment: 47 5.441164e+00 -6.585972e-01 5.441852e-02 5.481147e+00 1.383006e+01 -1.673987e+00 1.383181e-01 1.393169e+01 +> Electronic dipole moment: 48 5.819583e+00 -6.862905e-01 1.071849e-02 5.859920e+00 1.479191e+01 -1.744377e+00 2.724368e-02 1.489443e+01 +> Electronic dipole moment: 49 5.675596e+00 8.498117e-01 3.035338e-02 5.738946e+00 1.442593e+01 2.160006e+00 7.715062e-02 1.458695e+01 < Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 < Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 < Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 @@ -104791,55 +104379,55 @@ < Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 < Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 < Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 -> Transition dipole moment: 0 -> 1 -2.061453e-03 1.634778e-05 4.619376e-05 2.062035e-03 -5.239692e-03 4.155193e-05 1.174128e-04 5.241172e-03 -> Transition dipole moment: 0 -> 2 -2.774678e-02 7.288825e-05 9.252660e-04 2.776230e-02 -7.052529e-02 1.852635e-04 2.351792e-03 7.056473e-02 -> Transition dipole moment: 0 -> 3 -3.331037e-02 2.621944e-04 5.035459e-04 3.331521e-02 -8.466653e-02 6.664319e-04 1.279886e-03 8.467883e-02 -> Transition dipole moment: 0 -> 4 -1.183127e+00 4.522403e-03 2.232907e-02 1.183346e+00 -3.007210e+00 1.149480e-02 5.675485e-02 3.007767e+00 -> Transition dipole moment: 0 -> 5 -9.242776e-03 8.298039e-02 -1.529448e-01 1.742507e-01 -2.349280e-02 2.109152e-01 -3.887471e-01 4.429011e-01 -> Transition dipole moment: 0 -> 6 9.405057e-02 -1.660605e-01 -8.475014e-02 2.088161e-01 2.390527e-01 -4.220837e-01 -2.154134e-01 5.307577e-01 -> Transition dipole moment: 0 -> 7 -5.333763e-02 2.402944e-04 2.789365e-03 5.341106e-02 -1.355708e-01 6.107675e-04 7.089859e-03 1.357574e-01 -> Transition dipole moment: 0 -> 8 -1.148548e-01 -1.153237e-03 1.977778e-03 1.148776e-01 -2.919319e-01 -2.931236e-03 5.027010e-03 2.919899e-01 -> Transition dipole moment: 0 -> 9 8.992730e-02 -1.077454e-03 -1.244266e-03 8.994236e-02 2.285724e-01 -2.738616e-03 -3.162609e-03 2.286107e-01 -> Transition dipole moment: 0 -> 10 -2.488284e-03 2.698645e-03 -7.972606e-03 8.777055e-03 -6.324589e-03 6.859273e-03 -2.026435e-02 2.230905e-02 -> Transition dipole moment: 0 -> 11 3.060914e-03 -3.832938e-03 -4.581223e-03 6.711796e-03 7.780069e-03 -9.742357e-03 -1.164431e-02 1.705969e-02 -> Transition dipole moment: 0 -> 12 -1.520335e-02 -5.214107e-03 -3.119593e-02 3.509295e-02 -3.864308e-02 -1.325294e-02 -7.929217e-02 8.919740e-02 -> Transition dipole moment: 0 -> 13 1.507020e-01 6.337085e-01 -2.390594e-02 6.518198e-01 3.830464e-01 1.610727e+00 -6.076285e-02 1.656761e+00 -> Transition dipole moment: 0 -> 14 -1.061411e-02 1.189049e-01 -2.641989e-03 1.194069e-01 -2.697838e-02 3.022261e-01 -6.715268e-03 3.035021e-01 -> Transition dipole moment: 0 -> 15 -2.022407e-02 -9.875765e-04 8.579235e-03 2.199072e-02 -5.140448e-02 -2.510170e-03 2.180624e-02 5.589484e-02 -> Transition dipole moment: 0 -> 16 -1.662190e-03 7.257760e-03 5.207660e-02 5.260618e-02 -4.224865e-03 1.844739e-02 1.323655e-01 1.337116e-01 -> Transition dipole moment: 0 -> 17 -3.015323e-02 2.652680e-02 2.730056e-01 2.759438e-01 -7.664189e-02 6.742442e-02 6.939113e-01 7.013793e-01 -> Transition dipole moment: 0 -> 18 7.933624e-02 -6.125197e-02 2.347320e-02 1.029419e-01 2.016527e-01 -1.556870e-01 5.966295e-02 2.616523e-01 -> Transition dipole moment: 0 -> 19 2.815168e-02 -3.496997e-02 1.118892e-02 4.626670e-02 7.155445e-02 -8.888481e-02 2.843941e-02 1.175983e-01 -> Transition dipole moment: 0 -> 20 -2.164284e-01 2.770436e-01 -7.580272e-03 3.516417e-01 -5.501063e-01 7.041746e-01 -1.926713e-02 8.937841e-01 -> Transition dipole moment: 0 -> 21 -2.415092e-03 1.695114e-02 -6.392476e-03 1.827670e-02 -6.138552e-03 4.308552e-02 -1.624806e-02 4.645474e-02 -> Transition dipole moment: 0 -> 22 3.611969e-01 -5.095978e-02 -8.152798e-03 3.648651e-01 9.180711e-01 -1.295269e-01 -2.072235e-02 9.273948e-01 -> Transition dipole moment: 0 -> 23 -1.150078e-02 3.028480e-03 1.526059e-01 1.530686e-01 -2.923206e-02 7.697629e-03 3.878856e-01 3.890617e-01 -> Transition dipole moment: 0 -> 24 4.642524e-03 5.825721e-04 2.583608e-02 2.625634e-02 1.180012e-02 1.480751e-03 6.566877e-02 6.673697e-02 -> Transition dipole moment: 0 -> 25 2.336080e-02 -8.605983e-02 -8.595506e-03 8.958741e-02 5.937725e-02 -2.187423e-01 -2.184760e-02 2.277085e-01 -> Transition dipole moment: 0 -> 26 2.864860e-01 -1.113338e-01 5.088131e-03 3.074009e-01 7.281749e-01 -2.829823e-01 1.293274e-02 7.813354e-01 -> Transition dipole moment: 0 -> 27 8.102138e-02 1.523952e-02 -4.040417e-04 8.244314e-02 2.059359e-01 3.873500e-02 -1.026972e-03 2.095496e-01 -> Transition dipole moment: 0 -> 28 -1.276323e-03 -3.782169e-06 -8.696879e-02 8.697815e-02 -3.244089e-03 -9.613317e-06 -2.210526e-01 2.210765e-01 -> Transition dipole moment: 0 -> 29 -1.702837e-02 -1.836274e-03 -1.553354e-02 2.312202e-02 -4.328180e-02 -4.667343e-03 -3.948232e-02 5.877033e-02 -> Transition dipole moment: 0 -> 30 2.711358e-02 4.210366e-03 4.562715e-03 2.781532e-02 6.891587e-02 1.070169e-02 1.159727e-02 7.069950e-02 -> Transition dipole moment: 0 -> 31 2.971837e-01 -6.054195e-03 -3.576597e-03 2.972669e-01 7.553658e-01 -1.538823e-02 -9.090805e-03 7.555773e-01 -> Transition dipole moment: 0 -> 32 5.675898e-03 -3.013191e-03 8.177916e-02 8.203126e-02 1.442670e-02 -7.658768e-03 2.078619e-01 2.085027e-01 -> Transition dipole moment: 0 -> 33 8.800359e-02 -6.435609e-02 -4.606158e-03 1.091217e-01 2.236829e-01 -1.635769e-01 -1.170769e-02 2.773599e-01 -> Transition dipole moment: 0 -> 34 1.812433e-02 3.534579e-02 3.242378e-02 5.127492e-02 4.606746e-02 8.984005e-02 8.241304e-02 1.303279e-01 -> Transition dipole moment: 0 -> 35 1.026959e-02 -8.208520e-03 1.186267e-01 1.193530e-01 2.610271e-02 -2.086398e-02 3.015190e-01 3.033650e-01 -> Transition dipole moment: 0 -> 36 7.994875e-03 4.276852e-03 1.438105e-02 1.700071e-02 2.032095e-02 1.087068e-02 3.655299e-02 4.321150e-02 -> Transition dipole moment: 0 -> 37 6.595488e-02 2.845702e-02 5.232954e-03 7.202244e-02 1.676406e-01 7.233054e-02 1.330085e-02 1.830628e-01 -> Transition dipole moment: 0 -> 38 -2.818783e-02 1.860577e-02 2.396653e-04 3.377553e-02 -7.164634e-02 4.729117e-02 6.091685e-04 8.584884e-02 -> Transition dipole moment: 0 -> 39 1.415151e-02 -1.150433e-02 2.467595e-03 1.840391e-02 3.596956e-02 -2.924110e-02 6.272002e-03 4.677808e-02 -> Transition dipole moment: 0 -> 40 -6.322768e-01 -5.220822e-02 6.873536e-03 6.344658e-01 -1.607088e+00 -1.327001e-01 1.747079e-02 1.612652e+00 -> Transition dipole moment: 0 -> 41 -2.452051e-02 5.695988e-03 -1.941539e-01 1.957791e-01 -6.232494e-02 1.447776e-02 -4.934902e-01 4.976209e-01 -> Transition dipole moment: 0 -> 42 -3.055402e-01 2.803068e-01 4.121181e-03 4.146609e-01 -7.766058e-01 7.124690e-01 1.047500e-02 1.053963e+00 -> Transition dipole moment: 0 -> 43 4.199177e-01 -1.047776e-02 -1.538544e-02 4.203300e-01 1.067324e+00 -2.663182e-02 -3.910590e-02 1.068373e+00 -> Transition dipole moment: 0 -> 44 -3.649461e-03 -6.385449e-02 1.453828e-01 1.588297e-01 -9.276007e-03 -1.623020e-01 3.695263e-01 4.037049e-01 -> Transition dipole moment: 0 -> 45 -1.170558e-02 1.407557e-01 7.124862e-02 1.581947e-01 -2.975263e-02 3.577655e-01 1.810960e-01 4.020909e-01 -> Transition dipole moment: 0 -> 46 1.770872e-02 1.168015e-02 5.048523e-01 5.052978e-01 4.501108e-02 2.968798e-02 1.283207e+00 1.284339e+00 -> Transition dipole moment: 0 -> 47 -4.156926e-01 -4.596825e-02 4.680855e-03 4.182527e-01 -1.056586e+00 -1.168397e-01 1.189755e-02 1.063093e+00 -> Transition dipole moment: 0 -> 48 -4.746030e-03 4.011300e-03 -1.447762e-01 1.449095e-01 -1.206321e-02 1.019571e-02 -3.679845e-01 3.683233e-01 -> Transition dipole moment: 0 -> 49 -1.479945e-01 2.063525e-01 1.902641e-03 2.539436e-01 -3.761647e-01 5.244959e-01 4.836031e-03 6.454605e-01 +> Transition dipole moment: 0 -> 1 -2.063615e-03 1.636030e-05 4.623659e-05 2.064198e-03 -5.245187e-03 4.158374e-05 1.175217e-04 5.246669e-03 +> Transition dipole moment: 0 -> 2 -2.773796e-02 7.282970e-05 9.248555e-04 2.775347e-02 -7.050287e-02 1.851147e-04 2.350749e-03 7.054230e-02 +> Transition dipole moment: 0 -> 3 -3.330834e-02 2.623779e-04 5.033904e-04 3.331317e-02 -8.466137e-02 6.668982e-04 1.279491e-03 8.467366e-02 +> Transition dipole moment: 0 -> 4 -1.183129e+00 4.520201e-03 2.232756e-02 1.183348e+00 -3.007213e+00 1.148921e-02 5.675102e-02 3.007771e+00 +> Transition dipole moment: 0 -> 5 -9.246080e-03 8.297706e-02 -1.529463e-01 1.742506e-01 -2.350120e-02 2.109067e-01 -3.887509e-01 4.429009e-01 +> Transition dipole moment: 0 -> 6 9.403215e-02 -1.660615e-01 -8.474726e-02 2.088075e-01 2.390059e-01 -4.220864e-01 -2.154061e-01 5.307359e-01 +> Transition dipole moment: 0 -> 7 -5.333508e-02 2.402852e-04 2.788313e-03 5.340845e-02 -1.355643e-01 6.107441e-04 7.087187e-03 1.357508e-01 +> Transition dipole moment: 0 -> 8 -1.148583e-01 -1.152893e-03 1.977535e-03 1.148811e-01 -2.919408e-01 -2.930362e-03 5.026394e-03 2.919988e-01 +> Transition dipole moment: 0 -> 9 8.992792e-02 -1.075888e-03 -1.243351e-03 8.994295e-02 2.285740e-01 -2.734636e-03 -3.160284e-03 2.286122e-01 +> Transition dipole moment: 0 -> 10 -2.488283e-03 2.698553e-03 -7.972555e-03 8.776980e-03 -6.324585e-03 6.859040e-03 -2.026422e-02 2.230886e-02 +> Transition dipole moment: 0 -> 11 3.061892e-03 -3.833255e-03 -4.581391e-03 6.712539e-03 7.782556e-03 -9.743165e-03 -1.164474e-02 1.706158e-02 +> Transition dipole moment: 0 -> 12 -1.520251e-02 -5.215421e-03 -3.119491e-02 3.509187e-02 -3.864093e-02 -1.325628e-02 -7.928956e-02 8.919464e-02 +> Transition dipole moment: 0 -> 13 1.507047e-01 6.337063e-01 -2.392573e-02 6.518190e-01 3.830532e-01 1.610721e+00 -6.081316e-02 1.656759e+00 +> Transition dipole moment: 0 -> 14 -1.061358e-02 1.189045e-01 -2.645754e-03 1.194065e-01 -2.697703e-02 3.022251e-01 -6.724837e-03 3.035012e-01 +> Transition dipole moment: 0 -> 15 -2.022123e-02 -9.951285e-04 8.580090e-03 2.198878e-02 -5.139726e-02 -2.529365e-03 2.180842e-02 5.588992e-02 +> Transition dipole moment: 0 -> 16 -1.664466e-03 7.257667e-03 5.207427e-02 5.260394e-02 -4.230651e-03 1.844715e-02 1.323596e-01 1.337059e-01 +> Transition dipole moment: 0 -> 17 -3.016452e-02 2.652916e-02 2.730058e-01 2.759454e-01 -7.667058e-02 6.743040e-02 6.939116e-01 7.013833e-01 +> Transition dipole moment: 0 -> 18 7.932866e-02 -6.124421e-02 2.347121e-02 1.029310e-01 2.016334e-01 -1.556673e-01 5.965789e-02 2.616245e-01 +> Transition dipole moment: 0 -> 19 2.815433e-02 -3.497098e-02 1.119141e-02 4.626968e-02 7.156118e-02 -8.888737e-02 2.844573e-02 1.176058e-01 +> Transition dipole moment: 0 -> 20 -2.164295e-01 2.770439e-01 -7.577433e-03 3.516425e-01 -5.501091e-01 7.041755e-01 -1.925992e-02 8.937864e-01 +> Transition dipole moment: 0 -> 21 -2.415555e-03 1.695148e-02 -6.392028e-03 1.827692e-02 -6.139729e-03 4.308638e-02 -1.624692e-02 4.645530e-02 +> Transition dipole moment: 0 -> 22 3.611966e-01 -5.096145e-02 -8.144924e-03 3.648649e-01 9.180703e-01 -1.295311e-01 -2.070234e-02 9.273941e-01 +> Transition dipole moment: 0 -> 23 -1.149962e-02 3.028958e-03 1.526062e-01 1.530688e-01 -2.922911e-02 7.698845e-03 3.878863e-01 3.890622e-01 +> Transition dipole moment: 0 -> 24 4.642675e-03 5.805225e-04 2.583498e-02 2.625524e-02 1.180051e-02 1.475541e-03 6.566598e-02 6.673418e-02 +> Transition dipole moment: 0 -> 25 2.336080e-02 -8.605984e-02 -8.596311e-03 8.958749e-02 5.937724e-02 -2.187423e-01 -2.184965e-02 2.277087e-01 +> Transition dipole moment: 0 -> 26 2.864855e-01 -1.113358e-01 5.089427e-03 3.074012e-01 7.281736e-01 -2.829874e-01 1.293603e-02 7.813361e-01 +> Transition dipole moment: 0 -> 27 8.102164e-02 1.523983e-02 -4.036760e-04 8.244345e-02 2.059365e-01 3.873578e-02 -1.026042e-03 2.095504e-01 +> Transition dipole moment: 0 -> 28 -1.271233e-03 -7.001864e-06 -8.696871e-02 8.697800e-02 -3.231152e-03 -1.779697e-05 -2.210525e-01 2.210761e-01 +> Transition dipole moment: 0 -> 29 -1.702971e-02 -1.837241e-03 -1.553375e-02 2.312323e-02 -4.328522e-02 -4.669801e-03 -3.948285e-02 5.877340e-02 +> Transition dipole moment: 0 -> 30 2.711191e-02 4.210512e-03 4.562533e-03 2.781368e-02 6.891161e-02 1.070206e-02 1.159680e-02 7.069533e-02 +> Transition dipole moment: 0 -> 31 2.971835e-01 -6.055655e-03 -3.574965e-03 2.972667e-01 7.553653e-01 -1.539194e-02 -9.086657e-03 7.555767e-01 +> Transition dipole moment: 0 -> 32 5.672263e-03 -3.014449e-03 8.177928e-02 8.203116e-02 1.441746e-02 -7.661967e-03 2.078622e-01 2.085025e-01 +> Transition dipole moment: 0 -> 33 8.800368e-02 -6.435649e-02 -4.608191e-03 1.091221e-01 2.236831e-01 -1.635779e-01 -1.171286e-02 2.773609e-01 +> Transition dipole moment: 0 -> 34 1.812418e-02 3.534589e-02 3.242304e-02 5.127447e-02 4.606709e-02 8.984031e-02 8.241116e-02 1.303267e-01 +> Transition dipole moment: 0 -> 35 1.027031e-02 -8.206985e-03 1.186272e-01 1.193534e-01 2.610452e-02 -2.086008e-02 3.015202e-01 3.033662e-01 +> Transition dipole moment: 0 -> 36 7.993538e-03 4.276400e-03 1.438072e-02 1.699969e-02 2.031755e-02 1.086953e-02 3.655215e-02 4.320890e-02 +> Transition dipole moment: 0 -> 37 6.595509e-02 2.845688e-02 5.231816e-03 7.202250e-02 1.676412e-01 7.233018e-02 1.329795e-02 1.830630e-01 +> Transition dipole moment: 0 -> 38 -2.818838e-02 1.860618e-02 2.395731e-04 3.377620e-02 -7.164772e-02 4.729219e-02 6.089343e-04 8.585055e-02 +> Transition dipole moment: 0 -> 39 1.414964e-02 -1.150341e-02 2.467912e-03 1.840194e-02 3.596480e-02 -2.923876e-02 6.272809e-03 4.677307e-02 +> Transition dipole moment: 0 -> 40 -6.322769e-01 -5.220796e-02 6.871474e-03 6.344659e-01 -1.607088e+00 -1.326994e-01 1.746555e-02 1.612652e+00 +> Transition dipole moment: 0 -> 41 -2.451062e-02 5.702679e-03 -1.941545e-01 1.957786e-01 -6.229979e-02 1.449477e-02 -4.934915e-01 4.976196e-01 +> Transition dipole moment: 0 -> 42 -3.055396e-01 2.803066e-01 4.121209e-03 4.146604e-01 -7.766042e-01 7.124685e-01 1.047507e-02 1.053962e+00 +> Transition dipole moment: 0 -> 43 4.199184e-01 -1.047500e-02 -1.537948e-02 4.203305e-01 1.067326e+00 -2.662480e-02 -3.909075e-02 1.068374e+00 +> Transition dipole moment: 0 -> 44 -3.649528e-03 -6.385082e-02 1.453835e-01 1.588289e-01 -9.276176e-03 -1.622926e-01 3.695280e-01 4.037028e-01 +> Transition dipole moment: 0 -> 45 -1.170444e-02 1.407577e-01 7.124674e-02 1.581955e-01 -2.974973e-02 3.577705e-01 1.810912e-01 4.020930e-01 +> Transition dipole moment: 0 -> 46 1.769771e-02 1.169423e-02 5.048523e-01 5.052977e-01 4.498309e-02 2.972378e-02 1.283207e+00 1.284339e+00 +> Transition dipole moment: 0 -> 47 -4.156925e-01 -4.596795e-02 4.678653e-03 4.182526e-01 -1.056585e+00 -1.168389e-01 1.189195e-02 1.063092e+00 +> Transition dipole moment: 0 -> 48 -4.742064e-03 4.015791e-03 -1.447763e-01 1.449096e-01 -1.205313e-02 1.020712e-02 -3.679847e-01 3.683235e-01 +> Transition dipole moment: 0 -> 49 -1.479950e-01 2.063525e-01 1.902547e-03 2.539439e-01 -3.761659e-01 5.244958e-01 4.835794e-03 6.454611e-01 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.185591e+01 -3.226184e+02 @@ -104893,9 +104481,9 @@ < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 -> Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157895e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026569e-02 1.688573e+01 +> Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 -> Electronic Dipole moment(SCF): 6.686522e+00 -1.462942e-01 1.815706e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615066e-02 1.699958e+01 +> Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 @@ -104963,42 +104551,42 @@ < Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11) < Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12) < Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13) -> Excitation energies: 1 -5.316756e-02 -1.446775e+00 1.809588e-03 (6 -> 7) -> Excitation energies: 2 -3.590738e-02 -9.770973e-01 3.028100e-02 (6 -> 7) +> Excitation energies: 1 -5.316756e-02 -1.446775e+00 1.809603e-03 (6 -> 7) +> Excitation energies: 2 -3.590738e-02 -9.770973e-01 3.028101e-02 (6 -> 7) > Excitation energies: 3 -2.056741e-02 -5.596721e-01 2.153824e-02 (6 -> 7) -> Excitation energies: 4 2.501922e-02 6.808132e-01 9.734720e-01 (6 -> 7) -> Excitation energies: 5 4.155852e-02 1.130874e+00 8.981669e-01 (6 -> 8) -> Excitation energies: 6 4.365853e-02 1.188018e+00 8.980233e-01 (6 -> 9) -> Excitation energies: 7 8.129605e-02 2.212196e+00 5.671399e-02 (6 -> 7) -> Excitation energies: 8 8.340571e-02 2.269603e+00 7.850393e-02 (6 -> 7) +> Excitation energies: 4 2.501923e-02 6.808132e-01 9.734720e-01 (6 -> 7) +> Excitation energies: 5 4.155852e-02 1.130874e+00 8.981672e-01 (6 -> 8) +> Excitation energies: 6 4.365853e-02 1.188018e+00 8.980235e-01 (6 -> 9) +> Excitation energies: 7 8.129605e-02 2.212196e+00 5.671402e-02 (6 -> 7) +> Excitation energies: 8 8.340572e-02 2.269603e+00 7.850390e-02 (6 -> 7) > Excitation energies: 9 1.520650e-01 4.137933e+00 8.719966e-02 (6 -> 11) -> Excitation energies: 10 1.892472e-01 5.149719e+00 4.313862e-02 (6 -> 8) +> Excitation energies: 10 1.892472e-01 5.149719e+00 4.313863e-02 (6 -> 8) > Excitation energies: 11 1.906932e-01 5.189068e+00 4.283085e-02 (6 -> 9) > Excitation energies: 12 2.030931e-01 5.526489e+00 1.727876e-01 (6 -> 10) > Excitation energies: 13 2.577144e-01 7.012822e+00 9.188243e-01 (5 -> 11) -> Excitation energies: 14 2.776200e-01 7.554485e+00 1.201185e-02 (5 -> 13) +> Excitation energies: 14 2.776200e-01 7.554485e+00 1.201177e-02 (5 -> 13) > Excitation energies: 15 2.786970e-01 7.583791e+00 1.221635e-01 (5 -> 11) -> Excitation energies: 16 2.994259e-01 8.147859e+00 6.816503e-01 (5 -> 12) -> Excitation energies: 17 3.004087e-01 8.174601e+00 5.527439e-01 (5 -> 12) +> Excitation energies: 16 2.994259e-01 8.147859e+00 6.816504e-01 (5 -> 12) +> Excitation energies: 17 3.004087e-01 8.174601e+00 5.527429e-01 (5 -> 12) > Excitation energies: 18 3.008996e-01 8.187960e+00 2.615484e-01 (5 -> 12) -> Excitation energies: 19 3.012362e-01 8.197119e+00 -2.272479e-01 (5 -> 13) -> Excitation energies: 20 3.021930e-01 8.223155e+00 4.746310e-01 (5 -> 13) -> Excitation energies: 21 3.023978e-01 8.228727e+00 4.079351e-01 (5 -> 13) +> Excitation energies: 19 3.012362e-01 8.197119e+00 -2.272478e-01 (5 -> 13) +> Excitation energies: 20 3.021930e-01 8.223155e+00 4.746308e-01 (5 -> 13) +> Excitation energies: 21 3.023978e-01 8.228727e+00 4.079354e-01 (5 -> 13) > Excitation energies: 22 3.391827e-01 9.229704e+00 5.587342e-01 (6 -> 11) -> Excitation energies: 23 3.463449e-01 9.424600e+00 9.185666e-01 (6 -> 12) +> Excitation energies: 23 3.463449e-01 9.424600e+00 9.185667e-01 (6 -> 12) > Excitation energies: 24 3.629374e-01 9.876109e+00 8.774132e-02 (5 -> 10) > Excitation energies: 25 3.653647e-01 9.942160e+00 8.767773e-01 (6 -> 13) > Excitation energies: 26 4.113584e-01 1.119372e+01 5.953763e-01 (6 -> 11) > Excitation energies: 27 4.876723e-01 1.327034e+01 2.590387e-01 (4 -> 11) > Excitation energies: 28 5.306542e-01 1.443995e+01 1.638358e-01 (4 -> 12) -> Excitation energies: 29 5.456768e-01 1.484874e+01 9.333807e-02 (4 -> 11) -> Excitation energies: 30 5.487257e-01 1.493171e+01 5.056525e-02 (4 -> 12) +> Excitation energies: 29 5.456768e-01 1.484874e+01 9.333803e-02 (4 -> 11) +> Excitation energies: 30 5.487257e-01 1.493171e+01 5.056526e-02 (4 -> 12) > Excitation energies: 31 5.592008e-01 1.521675e+01 9.235786e-01 (4 -> 11) > Excitation energies: 32 5.873344e-01 1.598231e+01 9.192838e-01 (4 -> 12) > Excitation energies: 33 6.043010e-01 1.644400e+01 9.223464e-01 (4 -> 13) > Excitation energies: 34 6.986861e-01 1.901237e+01 9.946793e-01 (2 -> 11) > Excitation energies: 35 7.025157e-01 1.911658e+01 9.912882e-01 (3 -> 11) -> Excitation energies: 36 7.572530e-01 2.060607e+01 9.781734e-01 (2 -> 12) +> Excitation energies: 36 7.572530e-01 2.060607e+01 9.781735e-01 (2 -> 12) > Excitation energies: 37 7.590256e-01 2.065430e+01 9.751792e-01 (3 -> 12) > Excitation energies: 38 7.740411e-01 2.106290e+01 9.949078e-01 (2 -> 13) > Excitation energies: 39 7.781559e-01 2.117487e+01 9.911826e-01 (3 -> 13) @@ -105062,56 +104650,56 @@ < Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01 < Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01 < Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01 -> Total dipole moment: 0 6.641369e+00 -1.593613e-01 3.157895e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026569e-02 1.688573e+01 -> Total dipole moment: 1 6.641373e+00 -1.593613e-01 3.157898e-02 6.643359e+00 1.688069e+01 -4.050562e-01 8.026576e-02 1.688574e+01 -> Total dipole moment: 2 6.642368e+00 -1.593687e-01 3.158735e-02 6.644354e+00 1.688322e+01 -4.050749e-01 8.028706e-02 1.688827e+01 -> Total dipole moment: 3 6.642841e+00 -1.593891e-01 3.158626e-02 6.644828e+00 1.688442e+01 -4.051267e-01 8.028428e-02 1.688947e+01 -> Total dipole moment: 4 7.657620e+00 -1.667026e-01 4.016323e-02 7.659539e+00 1.946373e+01 -4.237159e-01 1.020848e-01 1.946861e+01 -> Total dipole moment: 5 7.774472e+00 -1.879164e-01 3.692504e-02 7.776831e+00 1.976074e+01 -4.776360e-01 9.385412e-02 1.976674e+01 -> Total dipole moment: 6 7.766287e+00 -1.871579e-01 3.296017e-02 7.768612e+00 1.973994e+01 -4.757081e-01 8.377640e-02 1.974585e+01 -> Total dipole moment: 7 6.644756e+00 -1.595023e-01 3.161013e-02 6.646745e+00 1.688929e+01 -4.054144e-01 8.034494e-02 1.689434e+01 -> Total dipole moment: 8 6.652750e+00 -1.596685e-01 3.166297e-02 6.654741e+00 1.690961e+01 -4.058370e-01 8.047926e-02 1.691467e+01 -> Total dipole moment: 9 6.637541e+00 -1.625069e-01 3.161954e-02 6.639605e+00 1.687095e+01 -4.130513e-01 8.036888e-02 1.687620e+01 -> Total dipole moment: 10 6.644139e+00 -1.594326e-01 3.159265e-02 6.646127e+00 1.688772e+01 -4.052374e-01 8.030053e-02 1.689277e+01 -> Total dipole moment: 11 6.643974e+00 -1.593869e-01 3.157952e-02 6.645961e+00 1.688730e+01 -4.051212e-01 8.026714e-02 1.689235e+01 -> Total dipole moment: 12 6.609878e+00 -1.672846e-01 3.052550e-02 6.612065e+00 1.680064e+01 -4.251950e-01 7.758811e-02 1.680620e+01 -> Total dipole moment: 13 6.542210e+00 -5.408055e-01 3.443575e-02 6.564614e+00 1.662864e+01 -1.374591e+00 8.752697e-02 1.668559e+01 -> Total dipole moment: 14 6.641341e+00 -1.593089e-01 3.157515e-02 6.643327e+00 1.688061e+01 -4.049230e-01 8.025604e-02 1.688566e+01 -> Total dipole moment: 15 6.643052e+00 -1.634511e-01 3.162810e-02 6.645138e+00 1.688496e+01 -4.154513e-01 8.039063e-02 1.689026e+01 -> Total dipole moment: 16 6.752081e+00 -4.195325e-01 2.581810e-02 6.765151e+00 1.716208e+01 -1.066346e+00 6.562307e-02 1.719530e+01 -> Total dipole moment: 17 6.707231e+00 -2.944227e-01 2.754991e-02 6.713747e+00 1.704809e+01 -7.483480e-01 7.002491e-02 1.706465e+01 -> Total dipole moment: 18 6.653730e+00 -1.755882e-01 3.054446e-02 6.656116e+00 1.691210e+01 -4.463008e-01 7.763629e-02 1.691816e+01 -> Total dipole moment: 19 6.641534e+00 -1.389123e-01 3.073009e-02 6.643057e+00 1.688110e+01 -3.530800e-01 7.810810e-02 1.688497e+01 -> Total dipole moment: 20 6.562083e+00 1.793183e-02 3.054419e-02 6.562179e+00 1.667915e+01 4.557818e-02 7.763561e-02 1.667940e+01 -> Total dipole moment: 21 6.567049e+00 -3.583004e-02 3.070509e-02 6.567219e+00 1.669178e+01 -9.107091e-02 7.804458e-02 1.669221e+01 -> Total dipole moment: 22 6.455234e+00 -1.823391e-01 3.222059e-02 6.457889e+00 1.640757e+01 -4.634599e-01 8.189660e-02 1.641432e+01 -> Total dipole moment: 23 6.427333e+00 -6.720451e-01 2.121513e-02 6.462407e+00 1.633665e+01 -1.708169e+00 5.392349e-02 1.642580e+01 -> Total dipole moment: 24 6.636814e+00 -1.613070e-01 3.129074e-02 6.638847e+00 1.686910e+01 -4.100017e-01 7.953314e-02 1.687427e+01 -> Total dipole moment: 25 6.338577e+00 7.789195e-01 2.590305e-02 6.386309e+00 1.611106e+01 1.979816e+00 6.583901e-02 1.623238e+01 -> Total dipole moment: 26 6.428582e+00 -1.930964e-01 3.249087e-02 6.431563e+00 1.633983e+01 -4.908022e-01 8.258358e-02 1.634741e+01 -> Total dipole moment: 27 6.559848e+00 -1.949015e-01 3.157499e-02 6.562819e+00 1.667347e+01 -4.953904e-01 8.025563e-02 1.668102e+01 -> Total dipole moment: 28 6.579752e+00 -1.853811e-01 3.000980e-02 6.582432e+00 1.672407e+01 -4.711918e-01 7.627731e-02 1.673088e+01 -> Total dipole moment: 29 6.631709e+00 -1.636735e-01 3.155450e-02 6.633804e+00 1.685613e+01 -4.160167e-01 8.020357e-02 1.686145e+01 -> Total dipole moment: 30 6.635284e+00 -1.623697e-01 3.144741e-02 6.637345e+00 1.686521e+01 -4.127026e-01 7.993137e-02 1.687045e+01 -> Total dipole moment: 31 5.626410e+00 -5.435870e-01 3.013585e-02 5.652689e+00 1.430091e+01 -1.381661e+00 7.659770e-02 1.436770e+01 -> Total dipole moment: 32 5.959639e+00 -6.325461e-01 1.702606e-02 5.993137e+00 1.514789e+01 -1.607772e+00 4.327593e-02 1.523304e+01 -> Total dipole moment: 33 5.804940e+00 7.617332e-01 2.076266e-02 5.854742e+00 1.475469e+01 1.936133e+00 5.277344e-02 1.488127e+01 -> Total dipole moment: 34 5.284952e+00 -6.249258e-01 3.625095e-02 5.321895e+00 1.343301e+01 -1.588403e+00 9.214076e-02 1.352691e+01 -> Total dipole moment: 35 5.286159e+00 -6.199595e-01 3.312015e-02 5.322492e+00 1.343608e+01 -1.575780e+00 8.418303e-02 1.352843e+01 -> Total dipole moment: 36 5.682779e+00 -6.596787e-01 2.126551e-02 5.720979e+00 1.444419e+01 -1.676736e+00 5.405156e-02 1.454128e+01 -> Total dipole moment: 37 5.684977e+00 -6.576675e-01 1.828423e-02 5.722921e+00 1.444977e+01 -1.671624e+00 4.647388e-02 1.454622e+01 -> Total dipole moment: 38 5.540090e+00 8.627885e-01 2.562039e-02 5.606929e+00 1.408151e+01 2.192990e+00 6.512055e-02 1.425140e+01 -> Total dipole moment: 39 5.542249e+00 8.687727e-01 2.247330e-02 5.609973e+00 1.408699e+01 2.208200e+00 5.712144e-02 1.425913e+01 -> Total dipole moment: 40 5.983142e+00 -5.777565e-01 3.363929e-02 6.011067e+00 1.520763e+01 -1.468511e+00 8.550256e-02 1.527861e+01 -> Total dipole moment: 41 6.295002e+00 -6.542351e-01 1.928626e-02 6.328938e+00 1.600030e+01 -1.662900e+00 4.902079e-02 1.608656e+01 -> Total dipole moment: 42 6.163208e+00 7.530007e-01 2.397222e-02 6.209083e+00 1.566531e+01 1.913937e+00 6.093133e-02 1.578192e+01 -> Total dipole moment: 43 7.265553e+00 -1.638091e-01 3.731469e-02 7.267496e+00 1.846720e+01 -4.163612e-01 9.484450e-02 1.847214e+01 -> Total dipole moment: 44 7.361254e+00 -1.766517e-01 3.494939e-02 7.363456e+00 1.871044e+01 -4.490040e-01 8.883250e-02 1.871604e+01 -> Total dipole moment: 45 7.373623e+00 -1.756887e-01 2.889302e-02 7.375773e+00 1.874188e+01 -4.465561e-01 7.343874e-02 1.874735e+01 -> Total dipole moment: 46 5.241937e+00 -3.266159e-01 -4.876736e-03 5.252105e+00 1.332368e+01 -8.301751e-01 -1.239543e-02 1.334952e+01 -> Total dipole moment: 47 5.637494e+00 -6.311158e-01 3.353423e-02 5.672810e+00 1.432908e+01 -1.604137e+00 8.523554e-02 1.441885e+01 -> Total dipole moment: 48 6.034028e+00 -6.713425e-01 1.859438e-02 6.071288e+00 1.533697e+01 -1.706383e+00 4.726222e-02 1.543168e+01 -> Total dipole moment: 49 5.893547e+00 8.522305e-01 2.292396e-02 5.954890e+00 1.497991e+01 2.166154e+00 5.826692e-02 1.513582e+01 +> Total dipole moment: 0 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 +> Total dipole moment: 1 6.641373e+00 -1.593613e-01 3.157911e-02 6.643359e+00 1.688069e+01 -4.050562e-01 8.026612e-02 1.688574e+01 +> Total dipole moment: 2 6.642368e+00 -1.593687e-01 3.158749e-02 6.644354e+00 1.688322e+01 -4.050749e-01 8.028741e-02 1.688827e+01 +> Total dipole moment: 3 6.642841e+00 -1.593891e-01 3.158640e-02 6.644828e+00 1.688442e+01 -4.051267e-01 8.028463e-02 1.688947e+01 +> Total dipole moment: 4 7.657619e+00 -1.667026e-01 4.016340e-02 7.659539e+00 1.946373e+01 -4.237159e-01 1.020852e-01 1.946861e+01 +> Total dipole moment: 5 7.774472e+00 -1.879164e-01 3.692527e-02 7.776831e+00 1.976074e+01 -4.776360e-01 9.385469e-02 1.976674e+01 +> Total dipole moment: 6 7.766287e+00 -1.871579e-01 3.296038e-02 7.768612e+00 1.973994e+01 -4.757081e-01 8.377695e-02 1.974585e+01 +> Total dipole moment: 7 6.644756e+00 -1.595023e-01 3.161026e-02 6.646745e+00 1.688929e+01 -4.054144e-01 8.034530e-02 1.689434e+01 +> Total dipole moment: 8 6.652750e+00 -1.596685e-01 3.166311e-02 6.654741e+00 1.690961e+01 -4.058370e-01 8.047961e-02 1.691467e+01 +> Total dipole moment: 9 6.637541e+00 -1.625069e-01 3.161968e-02 6.639605e+00 1.687095e+01 -4.130513e-01 8.036923e-02 1.687620e+01 +> Total dipole moment: 10 6.644139e+00 -1.594326e-01 3.159279e-02 6.646126e+00 1.688772e+01 -4.052374e-01 8.030088e-02 1.689277e+01 +> Total dipole moment: 11 6.643974e+00 -1.593869e-01 3.157966e-02 6.645961e+00 1.688730e+01 -4.051212e-01 8.026749e-02 1.689235e+01 +> Total dipole moment: 12 6.609878e+00 -1.672846e-01 3.052566e-02 6.612065e+00 1.680064e+01 -4.251950e-01 7.758850e-02 1.680620e+01 +> Total dipole moment: 13 6.542210e+00 -5.408055e-01 3.443585e-02 6.564614e+00 1.662864e+01 -1.374591e+00 8.752721e-02 1.668559e+01 +> Total dipole moment: 14 6.641341e+00 -1.593089e-01 3.157529e-02 6.643327e+00 1.688061e+01 -4.049230e-01 8.025639e-02 1.688566e+01 +> Total dipole moment: 15 6.643052e+00 -1.634511e-01 3.162824e-02 6.645138e+00 1.688496e+01 -4.154513e-01 8.039098e-02 1.689026e+01 +> Total dipole moment: 16 6.752081e+00 -4.195326e-01 2.581830e-02 6.765151e+00 1.716208e+01 -1.066346e+00 6.562360e-02 1.719530e+01 +> Total dipole moment: 17 6.707231e+00 -2.944217e-01 2.755011e-02 6.713746e+00 1.704808e+01 -7.483454e-01 7.002540e-02 1.706464e+01 +> Total dipole moment: 18 6.653730e+00 -1.755887e-01 3.054461e-02 6.656116e+00 1.691210e+01 -4.463020e-01 7.763667e-02 1.691816e+01 +> Total dipole moment: 19 6.641534e+00 -1.389127e-01 3.073021e-02 6.643057e+00 1.688110e+01 -3.530810e-01 7.810843e-02 1.688497e+01 +> Total dipole moment: 20 6.562083e+00 1.793171e-02 3.054429e-02 6.562179e+00 1.667916e+01 4.557786e-02 7.763587e-02 1.667940e+01 +> Total dipole moment: 21 6.567049e+00 -3.582999e-02 3.070520e-02 6.567219e+00 1.669178e+01 -9.107078e-02 7.804486e-02 1.669221e+01 +> Total dipole moment: 22 6.455234e+00 -1.823391e-01 3.222072e-02 6.457889e+00 1.640757e+01 -4.634599e-01 8.189692e-02 1.641432e+01 +> Total dipole moment: 23 6.427333e+00 -6.720451e-01 2.121546e-02 6.462407e+00 1.633665e+01 -1.708169e+00 5.392433e-02 1.642580e+01 +> Total dipole moment: 24 6.636814e+00 -1.613070e-01 3.129088e-02 6.638847e+00 1.686910e+01 -4.100017e-01 7.953350e-02 1.687427e+01 +> Total dipole moment: 25 6.338577e+00 7.789195e-01 2.590310e-02 6.386309e+00 1.611106e+01 1.979816e+00 6.583913e-02 1.623238e+01 +> Total dipole moment: 26 6.428582e+00 -1.930964e-01 3.249100e-02 6.431563e+00 1.633983e+01 -4.908023e-01 8.258391e-02 1.634741e+01 +> Total dipole moment: 27 6.559848e+00 -1.949015e-01 3.157512e-02 6.562818e+00 1.667347e+01 -4.953904e-01 8.025597e-02 1.668102e+01 +> Total dipole moment: 28 6.579752e+00 -1.853811e-01 3.000995e-02 6.582432e+00 1.672407e+01 -4.711918e-01 7.627771e-02 1.673088e+01 +> Total dipole moment: 29 6.631709e+00 -1.636735e-01 3.155464e-02 6.633804e+00 1.685613e+01 -4.160167e-01 8.020392e-02 1.686145e+01 +> Total dipole moment: 30 6.635284e+00 -1.623697e-01 3.144755e-02 6.637345e+00 1.686521e+01 -4.127026e-01 7.993173e-02 1.687045e+01 +> Total dipole moment: 31 5.626410e+00 -5.435870e-01 3.013595e-02 5.652688e+00 1.430091e+01 -1.381661e+00 7.659796e-02 1.436770e+01 +> Total dipole moment: 32 5.959639e+00 -6.325460e-01 1.702633e-02 5.993137e+00 1.514789e+01 -1.607772e+00 4.327662e-02 1.523304e+01 +> Total dipole moment: 33 5.804940e+00 7.617332e-01 2.076267e-02 5.854742e+00 1.475469e+01 1.936133e+00 5.277346e-02 1.488127e+01 +> Total dipole moment: 34 5.284952e+00 -6.249258e-01 3.625105e-02 5.321895e+00 1.343301e+01 -1.588403e+00 9.214099e-02 1.352691e+01 +> Total dipole moment: 35 5.286159e+00 -6.199595e-01 3.312024e-02 5.322492e+00 1.343608e+01 -1.575780e+00 8.418327e-02 1.352843e+01 +> Total dipole moment: 36 5.682779e+00 -6.596787e-01 2.126579e-02 5.720979e+00 1.444419e+01 -1.676736e+00 5.405225e-02 1.454128e+01 +> Total dipole moment: 37 5.684977e+00 -6.576674e-01 1.828450e-02 5.722921e+00 1.444977e+01 -1.671624e+00 4.647457e-02 1.454622e+01 +> Total dipole moment: 38 5.540090e+00 8.627884e-01 2.562038e-02 5.606929e+00 1.408151e+01 2.192990e+00 6.512052e-02 1.425140e+01 +> Total dipole moment: 39 5.542249e+00 8.687727e-01 2.247329e-02 5.609973e+00 1.408699e+01 2.208200e+00 5.712141e-02 1.425913e+01 +> Total dipole moment: 40 5.983142e+00 -5.777565e-01 3.363939e-02 6.011067e+00 1.520763e+01 -1.468511e+00 8.550281e-02 1.527861e+01 +> Total dipole moment: 41 6.295002e+00 -6.542351e-01 1.928653e-02 6.328938e+00 1.600030e+01 -1.662900e+00 4.902148e-02 1.608656e+01 +> Total dipole moment: 42 6.163208e+00 7.530006e-01 2.397222e-02 6.209083e+00 1.566531e+01 1.913937e+00 6.093133e-02 1.578192e+01 +> Total dipole moment: 43 7.265553e+00 -1.638091e-01 3.731479e-02 7.267496e+00 1.846720e+01 -4.163612e-01 9.484476e-02 1.847214e+01 +> Total dipole moment: 44 7.361254e+00 -1.766517e-01 3.494954e-02 7.363456e+00 1.871044e+01 -4.490040e-01 8.883289e-02 1.871604e+01 +> Total dipole moment: 45 7.373623e+00 -1.756886e-01 2.889316e-02 7.375773e+00 1.874188e+01 -4.465561e-01 7.343911e-02 1.874735e+01 +> Total dipole moment: 46 5.241937e+00 -3.266159e-01 -4.876268e-03 5.252105e+00 1.332368e+01 -8.301750e-01 -1.239424e-02 1.334952e+01 +> Total dipole moment: 47 5.637494e+00 -6.311158e-01 3.353433e-02 5.672810e+00 1.432908e+01 -1.604137e+00 8.523578e-02 1.441885e+01 +> Total dipole moment: 48 6.034028e+00 -6.713425e-01 1.859466e-02 6.071288e+00 1.533697e+01 -1.706383e+00 4.726291e-02 1.543168e+01 +> Total dipole moment: 49 5.893547e+00 8.522304e-01 2.292395e-02 5.954890e+00 1.497991e+01 2.166154e+00 5.826689e-02 1.513582e+01 < Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 < Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01 < Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01 @@ -105162,56 +104750,56 @@ < Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01 < Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 < Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 -> Electronic dipole moment: 0 6.686522e+00 -1.462942e-01 1.815706e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615066e-02 1.699958e+01 -> Electronic dipole moment: 1 6.686525e+00 -1.462942e-01 1.815709e-02 6.688150e+00 1.699545e+01 -3.718430e-01 4.615073e-02 1.699958e+01 -> Electronic dipole moment: 2 6.687520e+00 -1.463016e-01 1.816547e-02 6.689145e+00 1.699798e+01 -3.718617e-01 4.617203e-02 1.700211e+01 -> Electronic dipole moment: 3 6.687993e+00 -1.463220e-01 1.816438e-02 6.689618e+00 1.699919e+01 -3.719135e-01 4.616925e-02 1.700332e+01 -> Electronic dipole moment: 4 7.702772e+00 -1.536356e-01 2.674135e-02 7.704350e+00 1.957850e+01 -3.905027e-01 6.796973e-02 1.958251e+01 -> Electronic dipole moment: 5 7.819625e+00 -1.748493e-01 2.350316e-02 7.821615e+00 1.987551e+01 -4.444228e-01 5.973909e-02 1.988057e+01 -> Electronic dipole moment: 6 7.811440e+00 -1.740908e-01 1.953828e-02 7.813404e+00 1.985470e+01 -4.424949e-01 4.966137e-02 1.985970e+01 -> Electronic dipole moment: 7 6.689908e+00 -1.464352e-01 1.818824e-02 6.691535e+00 1.700405e+01 -3.722013e-01 4.622991e-02 1.700819e+01 -> Electronic dipole moment: 8 6.697903e+00 -1.466014e-01 1.824109e-02 6.699532e+00 1.702437e+01 -3.726238e-01 4.636423e-02 1.702851e+01 -> Electronic dipole moment: 9 6.682693e+00 -1.494398e-01 1.819766e-02 6.684388e+00 1.698571e+01 -3.798382e-01 4.625384e-02 1.699002e+01 -> Electronic dipole moment: 10 6.689291e+00 -1.463656e-01 1.817077e-02 6.690917e+00 1.700249e+01 -3.720242e-01 4.618549e-02 1.700662e+01 -> Electronic dipole moment: 11 6.689126e+00 -1.463198e-01 1.815763e-02 6.690751e+00 1.700207e+01 -3.719080e-01 4.615211e-02 1.700620e+01 -> Electronic dipole moment: 12 6.655030e+00 -1.542175e-01 1.710362e-02 6.656839e+00 1.691540e+01 -3.919819e-01 4.347308e-02 1.692000e+01 -> Electronic dipole moment: 13 6.587362e+00 -5.277384e-01 2.101387e-02 6.608501e+00 1.674341e+01 -1.341377e+00 5.341194e-02 1.679714e+01 -> Electronic dipole moment: 14 6.686493e+00 -1.462419e-01 1.815327e-02 6.688117e+00 1.699537e+01 -3.717098e-01 4.614101e-02 1.699950e+01 -> Electronic dipole moment: 15 6.688205e+00 -1.503840e-01 1.820622e-02 6.689920e+00 1.699972e+01 -3.822381e-01 4.627560e-02 1.700408e+01 -> Electronic dipole moment: 16 6.797233e+00 -4.064655e-01 1.239621e-02 6.809387e+00 1.727685e+01 -1.033132e+00 3.150804e-02 1.730774e+01 -> Electronic dipole moment: 17 6.752384e+00 -2.813556e-01 1.412803e-02 6.758258e+00 1.716285e+01 -7.151348e-01 3.590988e-02 1.717778e+01 -> Electronic dipole moment: 18 6.698882e+00 -1.625211e-01 1.712258e-02 6.700875e+00 1.702686e+01 -4.130876e-01 4.352126e-02 1.703193e+01 -> Electronic dipole moment: 19 6.686686e+00 -1.258452e-01 1.730820e-02 6.687892e+00 1.699586e+01 -3.198668e-01 4.399307e-02 1.699893e+01 -> Electronic dipole moment: 20 6.607235e+00 3.099891e-02 1.712231e-02 6.607330e+00 1.679392e+01 7.879138e-02 4.352057e-02 1.679416e+01 -> Electronic dipole moment: 21 6.612202e+00 -2.276297e-02 1.728321e-02 6.612263e+00 1.680654e+01 -5.785772e-02 4.392955e-02 1.680670e+01 -> Electronic dipole moment: 22 6.500386e+00 -1.692720e-01 1.879871e-02 6.502617e+00 1.652234e+01 -4.302467e-01 4.778157e-02 1.652801e+01 -> Electronic dipole moment: 23 6.472485e+00 -6.589781e-01 7.793245e-03 6.505950e+00 1.645142e+01 -1.674956e+00 1.980846e-02 1.653648e+01 -> Electronic dipole moment: 24 6.681966e+00 -1.482400e-01 1.786886e-02 6.683634e+00 1.698387e+01 -3.767885e-01 4.541811e-02 1.698811e+01 -> Electronic dipole moment: 25 6.383729e+00 7.919866e-01 1.248117e-02 6.432682e+00 1.622582e+01 2.013029e+00 3.172398e-02 1.635025e+01 -> Electronic dipole moment: 26 6.473734e+00 -1.800293e-01 1.906899e-02 6.476265e+00 1.645459e+01 -4.575890e-01 4.846855e-02 1.646103e+01 -> Electronic dipole moment: 27 6.605000e+00 -1.818345e-01 1.815310e-02 6.607528e+00 1.678824e+01 -4.621772e-01 4.614060e-02 1.679466e+01 -> Electronic dipole moment: 28 6.624905e+00 -1.723140e-01 1.658791e-02 6.627166e+00 1.683883e+01 -4.379786e-01 4.216228e-02 1.684458e+01 -> Electronic dipole moment: 29 6.676862e+00 -1.506064e-01 1.813262e-02 6.678585e+00 1.697089e+01 -3.828035e-01 4.608854e-02 1.697527e+01 -> Electronic dipole moment: 30 6.680436e+00 -1.493026e-01 1.802553e-02 6.682129e+00 1.697998e+01 -3.794894e-01 4.581634e-02 1.698428e+01 -> Electronic dipole moment: 31 5.671563e+00 -5.305199e-01 1.671396e-02 5.696346e+00 1.441568e+01 -1.348447e+00 4.248267e-02 1.447867e+01 -> Electronic dipole moment: 32 6.004791e+00 -6.194790e-01 3.604175e-03 6.036661e+00 1.526266e+01 -1.574559e+00 9.160901e-03 1.534367e+01 -> Electronic dipole moment: 33 5.850093e+00 7.748003e-01 7.340781e-03 5.901182e+00 1.486946e+01 1.969346e+00 1.865841e-02 1.499931e+01 -> Electronic dipole moment: 34 5.330104e+00 -6.118587e-01 2.282907e-02 5.365156e+00 1.354778e+01 -1.555190e+00 5.802572e-02 1.363687e+01 -> Electronic dipole moment: 35 5.331311e+00 -6.068924e-01 1.969826e-02 5.365779e+00 1.355084e+01 -1.542567e+00 5.006800e-02 1.363845e+01 -> Electronic dipole moment: 36 5.727931e+00 -6.466116e-01 7.843631e-03 5.764318e+00 1.455895e+01 -1.643523e+00 1.993652e-02 1.465144e+01 -> Electronic dipole moment: 37 5.730129e+00 -6.446004e-01 4.862342e-03 5.766274e+00 1.456454e+01 -1.638411e+00 1.235884e-02 1.465641e+01 -> Electronic dipole moment: 38 5.585242e+00 8.758555e-01 1.219851e-02 5.653512e+00 1.419627e+01 2.226203e+00 3.100552e-02 1.436980e+01 -> Electronic dipole moment: 39 5.587401e+00 8.818398e-01 9.051417e-03 5.656569e+00 1.420176e+01 2.241414e+00 2.300641e-02 1.437757e+01 -> Electronic dipole moment: 40 6.028294e+00 -5.646895e-01 2.021741e-02 6.054718e+00 1.532240e+01 -1.435298e+00 5.138753e-02 1.538956e+01 -> Electronic dipole moment: 41 6.340155e+00 -6.411681e-01 5.864374e-03 6.372495e+00 1.611507e+01 -1.629687e+00 1.490575e-02 1.619727e+01 +> Electronic dipole moment: 0 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 +> Electronic dipole moment: 1 6.686525e+00 -1.462942e-01 1.815723e-02 6.688150e+00 1.699545e+01 -3.718430e-01 4.615109e-02 1.699958e+01 +> Electronic dipole moment: 2 6.687520e+00 -1.463016e-01 1.816561e-02 6.689145e+00 1.699798e+01 -3.718617e-01 4.617238e-02 1.700211e+01 +> Electronic dipole moment: 3 6.687993e+00 -1.463220e-01 1.816451e-02 6.689618e+00 1.699919e+01 -3.719135e-01 4.616960e-02 1.700332e+01 +> Electronic dipole moment: 4 7.702772e+00 -1.536356e-01 2.674151e-02 7.704350e+00 1.957850e+01 -3.905027e-01 6.797016e-02 1.958251e+01 +> Electronic dipole moment: 5 7.819625e+00 -1.748494e-01 2.350338e-02 7.821615e+00 1.987551e+01 -4.444228e-01 5.973966e-02 1.988057e+01 +> Electronic dipole moment: 6 7.811440e+00 -1.740908e-01 1.953850e-02 7.813404e+00 1.985470e+01 -4.424949e-01 4.966191e-02 1.985970e+01 +> Electronic dipole moment: 7 6.689908e+00 -1.464352e-01 1.818838e-02 6.691535e+00 1.700405e+01 -3.722013e-01 4.623026e-02 1.700819e+01 +> Electronic dipole moment: 8 6.697903e+00 -1.466014e-01 1.824123e-02 6.699532e+00 1.702437e+01 -3.726238e-01 4.636458e-02 1.702851e+01 +> Electronic dipole moment: 9 6.682693e+00 -1.494398e-01 1.819780e-02 6.684388e+00 1.698571e+01 -3.798382e-01 4.625420e-02 1.699002e+01 +> Electronic dipole moment: 10 6.689291e+00 -1.463656e-01 1.817091e-02 6.690917e+00 1.700249e+01 -3.720242e-01 4.618585e-02 1.700662e+01 +> Electronic dipole moment: 11 6.689126e+00 -1.463198e-01 1.815777e-02 6.690751e+00 1.700207e+01 -3.719080e-01 4.615246e-02 1.700620e+01 +> Electronic dipole moment: 12 6.655030e+00 -1.542175e-01 1.710377e-02 6.656839e+00 1.691540e+01 -3.919819e-01 4.347346e-02 1.692000e+01 +> Electronic dipole moment: 13 6.587362e+00 -5.277384e-01 2.101396e-02 6.608501e+00 1.674341e+01 -1.341377e+00 5.341218e-02 1.679714e+01 +> Electronic dipole moment: 14 6.686493e+00 -1.462419e-01 1.815340e-02 6.688117e+00 1.699537e+01 -3.717098e-01 4.614136e-02 1.699950e+01 +> Electronic dipole moment: 15 6.688205e+00 -1.503840e-01 1.820635e-02 6.689920e+00 1.699972e+01 -3.822381e-01 4.627595e-02 1.700408e+01 +> Electronic dipole moment: 16 6.797233e+00 -4.064655e-01 1.239642e-02 6.809387e+00 1.727685e+01 -1.033132e+00 3.150856e-02 1.730774e+01 +> Electronic dipole moment: 17 6.752383e+00 -2.813546e-01 1.412822e-02 6.758257e+00 1.716285e+01 -7.151322e-01 3.591036e-02 1.717778e+01 +> Electronic dipole moment: 18 6.698882e+00 -1.625216e-01 1.712273e-02 6.700875e+00 1.702686e+01 -4.130888e-01 4.352164e-02 1.703193e+01 +> Electronic dipole moment: 19 6.686686e+00 -1.258457e-01 1.730833e-02 6.687893e+00 1.699586e+01 -3.198678e-01 4.399340e-02 1.699893e+01 +> Electronic dipole moment: 20 6.607236e+00 3.099878e-02 1.712241e-02 6.607330e+00 1.679392e+01 7.879106e-02 4.352084e-02 1.679416e+01 +> Electronic dipole moment: 21 6.612202e+00 -2.276292e-02 1.728332e-02 6.612263e+00 1.680654e+01 -5.785759e-02 4.392982e-02 1.680670e+01 +> Electronic dipole moment: 22 6.500386e+00 -1.692721e-01 1.879884e-02 6.502617e+00 1.652234e+01 -4.302468e-01 4.778188e-02 1.652801e+01 +> Electronic dipole moment: 23 6.472485e+00 -6.589781e-01 7.793576e-03 6.505950e+00 1.645142e+01 -1.674955e+00 1.980930e-02 1.653648e+01 +> Electronic dipole moment: 24 6.681966e+00 -1.482400e-01 1.786900e-02 6.683634e+00 1.698387e+01 -3.767885e-01 4.541847e-02 1.698811e+01 +> Electronic dipole moment: 25 6.383729e+00 7.919865e-01 1.248122e-02 6.432682e+00 1.622582e+01 2.013029e+00 3.172410e-02 1.635025e+01 +> Electronic dipole moment: 26 6.473734e+00 -1.800294e-01 1.906912e-02 6.476265e+00 1.645459e+01 -4.575891e-01 4.846887e-02 1.646103e+01 +> Electronic dipole moment: 27 6.605000e+00 -1.818345e-01 1.815324e-02 6.607528e+00 1.678824e+01 -4.621772e-01 4.614094e-02 1.679466e+01 +> Electronic dipole moment: 28 6.624905e+00 -1.723140e-01 1.658807e-02 6.627166e+00 1.683883e+01 -4.379786e-01 4.216267e-02 1.684458e+01 +> Electronic dipole moment: 29 6.676862e+00 -1.506064e-01 1.813276e-02 6.678585e+00 1.697089e+01 -3.828035e-01 4.608889e-02 1.697527e+01 +> Electronic dipole moment: 30 6.680436e+00 -1.493026e-01 1.802567e-02 6.682129e+00 1.697998e+01 -3.794894e-01 4.581669e-02 1.698428e+01 +> Electronic dipole moment: 31 5.671563e+00 -5.305199e-01 1.671407e-02 5.696346e+00 1.441568e+01 -1.348447e+00 4.248293e-02 1.447867e+01 +> Electronic dipole moment: 32 6.004791e+00 -6.194790e-01 3.604446e-03 6.036661e+00 1.526266e+01 -1.574559e+00 9.161591e-03 1.534367e+01 +> Electronic dipole moment: 33 5.850093e+00 7.748003e-01 7.340790e-03 5.901182e+00 1.486945e+01 1.969346e+00 1.865843e-02 1.499931e+01 +> Electronic dipole moment: 34 5.330104e+00 -6.118587e-01 2.282916e-02 5.365156e+00 1.354778e+01 -1.555190e+00 5.802596e-02 1.363687e+01 +> Electronic dipole moment: 35 5.331311e+00 -6.068924e-01 1.969836e-02 5.365779e+00 1.355084e+01 -1.542567e+00 5.006823e-02 1.363845e+01 +> Electronic dipole moment: 36 5.727931e+00 -6.466116e-01 7.843904e-03 5.764318e+00 1.455895e+01 -1.643523e+00 1.993722e-02 1.465144e+01 +> Electronic dipole moment: 37 5.730129e+00 -6.446004e-01 4.862617e-03 5.766274e+00 1.456454e+01 -1.638411e+00 1.235954e-02 1.465641e+01 +> Electronic dipole moment: 38 5.585242e+00 8.758555e-01 1.219849e-02 5.653512e+00 1.419627e+01 2.226203e+00 3.100548e-02 1.436980e+01 +> Electronic dipole moment: 39 5.587401e+00 8.818397e-01 9.051405e-03 5.656569e+00 1.420176e+01 2.241414e+00 2.300638e-02 1.437757e+01 +> Electronic dipole moment: 40 6.028294e+00 -5.646895e-01 2.021750e-02 6.054718e+00 1.532240e+01 -1.435298e+00 5.138778e-02 1.538956e+01 +> Electronic dipole moment: 41 6.340155e+00 -6.411681e-01 5.864645e-03 6.372495e+00 1.611507e+01 -1.629687e+00 1.490644e-02 1.619727e+01 > Electronic dipole moment: 42 6.208360e+00 7.660677e-01 1.055034e-02 6.255454e+00 1.578008e+01 1.947150e+00 2.681630e-02 1.589978e+01 -> Electronic dipole moment: 43 7.310706e+00 -1.507420e-01 2.389281e-02 7.312299e+00 1.858196e+01 -3.831480e-01 6.072947e-02 1.858601e+01 -> Electronic dipole moment: 44 7.406406e+00 -1.635847e-01 2.152750e-02 7.408244e+00 1.882521e+01 -4.157908e-01 5.471747e-02 1.882988e+01 -> Electronic dipole moment: 45 7.418776e+00 -1.626216e-01 1.547113e-02 7.420574e+00 1.885665e+01 -4.133429e-01 3.932371e-02 1.886122e+01 -> Electronic dipole moment: 46 5.287089e+00 -3.135489e-01 -1.829862e-02 5.296410e+00 1.343844e+01 -7.969619e-01 -4.651046e-02 1.346213e+01 -> Electronic dipole moment: 47 5.682646e+00 -6.180487e-01 2.011235e-02 5.716192e+00 1.444385e+01 -1.570923e+00 5.112051e-02 1.452911e+01 -> Electronic dipole moment: 48 6.079181e+00 -6.582755e-01 5.172499e-03 6.114719e+00 1.545174e+01 -1.673170e+00 1.314718e-02 1.554207e+01 -> Electronic dipole moment: 49 5.938699e+00 8.652975e-01 9.502080e-03 6.001415e+00 1.509467e+01 2.199367e+00 2.415188e-02 1.525408e+01 +> Electronic dipole moment: 43 7.310706e+00 -1.507420e-01 2.389291e-02 7.312299e+00 1.858196e+01 -3.831480e-01 6.072972e-02 1.858601e+01 +> Electronic dipole moment: 44 7.406406e+00 -1.635847e-01 2.152766e-02 7.408244e+00 1.882521e+01 -4.157908e-01 5.471786e-02 1.882988e+01 +> Electronic dipole moment: 45 7.418776e+00 -1.626216e-01 1.547128e-02 7.420574e+00 1.885665e+01 -4.133429e-01 3.932408e-02 1.886122e+01 +> Electronic dipole moment: 46 5.287089e+00 -3.135489e-01 -1.829815e-02 5.296410e+00 1.343844e+01 -7.969618e-01 -4.650927e-02 1.346213e+01 +> Electronic dipole moment: 47 5.682646e+00 -6.180487e-01 2.011244e-02 5.716192e+00 1.444385e+01 -1.570923e+00 5.112075e-02 1.452911e+01 +> Electronic dipole moment: 48 6.079181e+00 -6.582754e-01 5.172774e-03 6.114719e+00 1.545174e+01 -1.673170e+00 1.314788e-02 1.554207e+01 +> Electronic dipole moment: 49 5.938699e+00 8.652975e-01 9.502069e-03 6.001415e+00 1.509467e+01 2.199367e+00 2.415186e-02 1.525408e+01 < Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 < Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 < Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 @@ -105261,55 +104849,55 @@ < Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 < Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 < Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 -> Transition dipole moment: 0 -> 1 -2.100594e-03 4.354986e-05 4.345218e-06 2.101050e-03 -5.339178e-03 1.106927e-04 1.104444e-05 5.340337e-03 -> Transition dipole moment: 0 -> 2 -3.503180e-02 3.574791e-04 5.098562e-04 3.503734e-02 -8.904198e-02 9.086215e-04 1.295925e-03 8.905605e-02 -> Transition dipole moment: 0 -> 3 -2.350296e-02 -9.141409e-05 -4.397856e-03 2.391105e-02 -5.973857e-02 -2.323515e-04 -1.117824e-02 6.077585e-02 -> Transition dipole moment: 0 -> 4 -1.131506e+00 2.479629e-02 -4.990793e-03 1.131789e+00 -2.876002e+00 6.302590e-02 -1.268533e-02 2.876721e+00 -> Transition dipole moment: 0 -> 5 -7.119784e-02 1.524927e-01 -7.196546e-02 1.830360e-01 -1.809669e-01 3.875978e-01 -1.829180e-01 4.652312e-01 -> Transition dipole moment: 0 -> 6 7.825103e-02 -8.124311e-02 -1.443770e-01 1.832168e-01 1.988943e-01 -2.064994e-01 -3.669698e-01 4.656907e-01 -> Transition dipole moment: 0 -> 7 -7.509663e-02 1.958260e-03 1.899890e-03 7.514618e-02 -1.908766e-01 4.977402e-03 4.829041e-03 1.910026e-01 -> Transition dipole moment: 0 -> 8 -1.059674e-01 -2.317489e-04 -3.295187e-04 1.059682e-01 -2.693424e-01 -5.890471e-04 -8.375531e-04 2.693443e-01 -> Transition dipole moment: 0 -> 9 4.850988e-02 1.908555e-04 -1.761627e-04 4.851057e-02 1.232998e-01 4.851065e-04 -4.477609e-04 1.233016e-01 -> Transition dipole moment: 0 -> 10 -6.086379e-03 5.677611e-03 -5.459458e-03 9.954143e-03 -1.547004e-02 1.443105e-02 -1.387656e-02 2.530091e-02 -> Transition dipole moment: 0 -> 11 4.159080e-03 -3.671314e-03 -5.790320e-03 8.018996e-03 1.057133e-02 -9.331551e-03 -1.471753e-02 2.038226e-02 -> Transition dipole moment: 0 -> 12 -9.038024e-03 -5.442407e-03 -4.136186e-02 4.268617e-02 -2.297237e-02 -1.383322e-02 -1.051314e-01 1.084974e-01 -> Transition dipole moment: 0 -> 13 1.549891e-01 6.476092e-01 -3.037072e-02 6.665896e-01 3.939430e-01 1.646059e+00 -7.719469e-02 1.694302e+00 -> Transition dipole moment: 0 -> 14 -9.029601e-03 1.077816e-02 6.112991e-03 1.533203e-02 -2.295096e-02 2.739536e-02 1.553768e-02 3.897014e-02 -> Transition dipole moment: 0 -> 15 -7.369388e-03 1.069546e-01 -5.373781e-03 1.073428e-01 -1.873112e-02 2.718515e-01 -1.365879e-02 2.728381e-01 -> Transition dipole moment: 0 -> 16 -2.124729e-02 2.365254e-02 2.108126e-01 2.131967e-01 -5.400524e-02 6.011876e-02 5.358323e-01 5.418922e-01 -> Transition dipole moment: 0 -> 17 -8.077915e-02 7.401901e-02 1.726277e-01 2.044613e-01 -2.053202e-01 1.881376e-01 4.387760e-01 5.196889e-01 -> Transition dipole moment: 0 -> 18 6.260935e-02 -5.044276e-02 7.070393e-02 1.070675e-01 1.591371e-01 -1.282127e-01 1.797115e-01 2.721385e-01 -> Transition dipole moment: 0 -> 19 6.023248e-02 -7.753891e-02 5.666160e-02 1.133612e-01 1.530957e-01 -1.970843e-01 1.440195e-01 2.881356e-01 -> Transition dipole moment: 0 -> 20 -1.285269e-01 1.739475e-01 -3.273831e-04 2.162799e-01 -3.266828e-01 4.421305e-01 -8.321249e-04 5.497287e-01 -> Transition dipole moment: 0 -> 21 -1.051014e-01 1.657375e-01 -2.779922e-02 1.982120e-01 -2.671411e-01 4.212628e-01 -7.065857e-02 5.038048e-01 -> Transition dipole moment: 0 -> 22 4.187789e-01 -7.550012e-02 -8.798962e-03 4.256212e-01 1.064430e+00 -1.919022e-01 -2.236474e-02 1.081821e+00 -> Transition dipole moment: 0 -> 23 3.011585e-03 2.095423e-03 1.401922e-01 1.402402e-01 7.654687e-03 5.326035e-03 3.563332e-01 3.564552e-01 -> Transition dipole moment: 0 -> 24 -1.740143e-03 2.198172e-04 -2.579471e-02 2.585427e-02 -4.423003e-03 5.587196e-04 -6.556362e-02 6.571502e-02 -> Transition dipole moment: 0 -> 25 3.959920e-02 -7.361492e-02 -7.209378e-03 8.390011e-02 1.006511e-01 -1.871105e-01 -1.832442e-02 2.132528e-01 -> Transition dipole moment: 0 -> 26 3.147562e-01 -9.898965e-02 -3.690784e-03 3.299758e-01 8.000306e-01 -2.516066e-01 -9.381040e-03 8.387150e-01 -> Transition dipole moment: 0 -> 27 6.136157e-02 1.728728e-02 1.208432e-04 6.375035e-02 1.559656e-01 4.393989e-02 3.071528e-04 1.620373e-01 -> Transition dipole moment: 0 -> 28 -3.270474e-04 -1.168659e-03 -8.790015e-02 8.790853e-02 -8.312717e-04 -2.970435e-03 -2.234199e-01 2.234412e-01 -> Transition dipole moment: 0 -> 29 2.537626e-02 3.734595e-03 -6.904286e-03 2.656258e-02 6.450002e-02 9.492396e-03 -1.754895e-02 6.751536e-02 -> Transition dipole moment: 0 -> 30 -1.036831e-02 -3.652667e-03 -1.830544e-02 2.135258e-02 -2.635361e-02 -9.284156e-03 -4.652779e-02 5.427287e-02 -> Transition dipole moment: 0 -> 31 3.244815e-01 -6.576338e-03 -2.457253e-03 3.245574e-01 8.247498e-01 -1.671539e-02 -6.245715e-03 8.249428e-01 -> Transition dipole moment: 0 -> 32 3.472724e-03 -2.703902e-03 8.143097e-02 8.154982e-02 8.826786e-03 -6.872634e-03 2.069769e-01 2.072790e-01 -> Transition dipole moment: 0 -> 33 8.927251e-02 -6.663323e-02 -4.760639e-03 1.114999e-01 2.269081e-01 -1.693648e-01 -1.210034e-02 2.834046e-01 -> Transition dipole moment: 0 -> 34 1.045951e-02 2.977702e-03 1.239581e-01 1.244342e-01 2.658543e-02 7.568566e-03 3.150701e-01 3.162804e-01 -> Transition dipole moment: 0 -> 35 2.435773e-02 3.662602e-02 -4.475223e-03 4.421303e-02 6.191120e-02 9.309407e-02 -1.137488e-02 1.123783e-01 -> Transition dipole moment: 0 -> 36 6.980766e-02 2.914011e-02 5.902621e-03 7.587553e-02 1.774334e-01 7.406679e-02 1.500297e-02 1.928564e-01 -> Transition dipole moment: 0 -> 37 -1.057982e-02 -3.918499e-03 1.577064e-02 1.939073e-02 -2.689122e-02 -9.959833e-03 4.008497e-02 4.928632e-02 -> Transition dipole moment: 0 -> 38 -1.966551e-05 -1.582552e-03 4.196126e-04 1.637356e-03 -4.998476e-05 -4.022448e-03 1.066549e-03 4.161744e-03 -> Transition dipole moment: 0 -> 39 -2.888823e-02 1.797549e-02 -1.336353e-04 3.402449e-02 -7.342658e-02 4.568915e-02 -3.396670e-04 8.648165e-02 -> Transition dipole moment: 0 -> 40 -6.367791e-01 -5.141906e-02 5.503566e-03 6.388754e-01 -1.618531e+00 -1.306943e-01 1.398867e-02 1.623860e+00 -> Transition dipole moment: 0 -> 41 -1.545579e-02 6.599241e-03 -1.921949e-01 1.929282e-01 -3.928471e-02 1.677360e-02 -4.885107e-01 4.903747e-01 -> Transition dipole moment: 0 -> 42 -2.866850e-01 2.812263e-01 3.558726e-03 4.016083e-01 -7.286808e-01 7.148061e-01 9.045380e-03 1.020787e+00 -> Transition dipole moment: 0 -> 43 4.031337e-01 -1.514326e-02 -2.917689e-03 4.034286e-01 1.024664e+00 -3.849033e-02 -7.416028e-03 1.025413e+00 -> Transition dipole moment: 0 -> 44 -1.864843e-04 -9.017454e-02 1.197543e-01 1.499085e-01 -4.739959e-04 -2.292009e-01 3.043851e-01 3.810295e-01 -> Transition dipole moment: 0 -> 45 -1.539563e-02 1.097786e-01 1.121308e-01 1.576759e-01 -3.913179e-02 2.790295e-01 2.850081e-01 4.007723e-01 -> Transition dipole moment: 0 -> 46 8.651416e-03 1.570602e-02 5.092480e-01 5.095636e-01 2.198971e-02 3.992074e-02 1.294380e+00 1.295182e+00 -> Transition dipole moment: 0 -> 47 -4.249136e-01 -4.536106e-02 3.383944e-03 4.273413e-01 -1.080023e+00 -1.152963e-01 8.601130e-03 1.086194e+00 -> Transition dipole moment: 0 -> 48 -2.071299e-03 4.684873e-03 -1.458796e-01 1.459695e-01 -5.264718e-03 1.190776e-02 -3.707890e-01 3.710176e-01 -> Transition dipole moment: 0 -> 49 -1.434689e-01 2.070188e-01 1.601935e-03 2.518783e-01 -3.646615e-01 5.261895e-01 4.071713e-03 6.402109e-01 +> Transition dipole moment: 0 -> 1 -2.100611e-03 4.355023e-05 4.345176e-06 2.101067e-03 -5.339221e-03 1.106937e-04 1.104434e-05 5.340380e-03 +> Transition dipole moment: 0 -> 2 -3.503182e-02 3.574796e-04 5.098547e-04 3.503736e-02 -8.904203e-02 9.086226e-04 1.295922e-03 8.905609e-02 +> Transition dipole moment: 0 -> 3 -2.350297e-02 -9.141349e-05 -4.397857e-03 2.391106e-02 -5.973859e-02 -2.323500e-04 -1.117824e-02 6.077587e-02 +> Transition dipole moment: 0 -> 4 -1.131506e+00 2.479629e-02 -4.990827e-03 1.131789e+00 -2.876002e+00 6.302591e-02 -1.268542e-02 2.876721e+00 +> Transition dipole moment: 0 -> 5 -7.119794e-02 1.524926e-01 -7.196551e-02 1.830360e-01 -1.809672e-01 3.875977e-01 -1.829181e-01 4.652313e-01 +> Transition dipole moment: 0 -> 6 7.825090e-02 -8.124315e-02 -1.443770e-01 1.832167e-01 1.988940e-01 -2.064995e-01 -3.669697e-01 4.656905e-01 +> Transition dipole moment: 0 -> 7 -7.509667e-02 1.958262e-03 1.899885e-03 7.514622e-02 -1.908767e-01 4.977406e-03 4.829026e-03 1.910027e-01 +> Transition dipole moment: 0 -> 8 -1.059674e-01 -2.317496e-04 -3.295317e-04 1.059681e-01 -2.693423e-01 -5.890489e-04 -8.375861e-04 2.693442e-01 +> Transition dipole moment: 0 -> 9 4.850988e-02 1.908515e-04 -1.761482e-04 4.851057e-02 1.232998e-01 4.850961e-04 -4.477242e-04 1.233016e-01 +> Transition dipole moment: 0 -> 10 -6.086375e-03 5.677610e-03 -5.459456e-03 9.954138e-03 -1.547003e-02 1.443105e-02 -1.387656e-02 2.530090e-02 +> Transition dipole moment: 0 -> 11 4.159078e-03 -3.671313e-03 -5.790322e-03 8.018996e-03 1.057132e-02 -9.331548e-03 -1.471753e-02 2.038226e-02 +> Transition dipole moment: 0 -> 12 -9.038018e-03 -5.442431e-03 -4.136186e-02 4.268617e-02 -2.297236e-02 -1.383328e-02 -1.051314e-01 1.084974e-01 +> Transition dipole moment: 0 -> 13 1.549891e-01 6.476092e-01 -3.037084e-02 6.665896e-01 3.939430e-01 1.646059e+00 -7.719499e-02 1.694302e+00 +> Transition dipole moment: 0 -> 14 -9.029566e-03 1.077808e-02 6.112990e-03 1.533195e-02 -2.295087e-02 2.739515e-02 1.553767e-02 3.896994e-02 +> Transition dipole moment: 0 -> 15 -7.369394e-03 1.069546e-01 -5.373810e-03 1.073428e-01 -1.873113e-02 2.718515e-01 -1.365886e-02 2.728382e-01 +> Transition dipole moment: 0 -> 16 -2.124773e-02 2.365304e-02 2.108127e-01 2.131969e-01 -5.400635e-02 6.012003e-02 5.358324e-01 5.418925e-01 +> Transition dipole moment: 0 -> 17 -8.077958e-02 7.401951e-02 1.726274e-01 2.044614e-01 -2.053212e-01 1.881389e-01 4.387753e-01 5.196891e-01 +> Transition dipole moment: 0 -> 18 6.260875e-02 -5.044209e-02 7.070390e-02 1.070668e-01 1.591356e-01 -1.282110e-01 1.797114e-01 2.721367e-01 +> Transition dipole moment: 0 -> 19 6.023249e-02 -7.753881e-02 5.666204e-02 1.133614e-01 1.530958e-01 -1.970840e-01 1.440206e-01 2.881360e-01 +> Transition dipole moment: 0 -> 20 -1.285268e-01 1.739474e-01 -3.278481e-04 2.162798e-01 -3.266827e-01 4.421302e-01 -8.333069e-04 5.497285e-01 +> Transition dipole moment: 0 -> 21 -1.051014e-01 1.657376e-01 -2.779958e-02 1.982122e-01 -2.671412e-01 4.212630e-01 -7.065949e-02 5.038052e-01 +> Transition dipole moment: 0 -> 22 4.187789e-01 -7.550010e-02 -8.798870e-03 4.256212e-01 1.064430e+00 -1.919022e-01 -2.236450e-02 1.081821e+00 +> Transition dipole moment: 0 -> 23 3.011707e-03 2.095442e-03 1.401922e-01 1.402402e-01 7.654996e-03 5.326084e-03 3.563332e-01 3.564552e-01 +> Transition dipole moment: 0 -> 24 -1.740134e-03 2.198412e-04 -2.579471e-02 2.585427e-02 -4.422981e-03 5.587807e-04 -6.556362e-02 6.571502e-02 +> Transition dipole moment: 0 -> 25 3.959920e-02 -7.361492e-02 -7.209386e-03 8.390011e-02 1.006512e-01 -1.871105e-01 -1.832444e-02 2.132529e-01 +> Transition dipole moment: 0 -> 26 3.147562e-01 -9.898963e-02 -3.690704e-03 3.299758e-01 8.000306e-01 -2.516066e-01 -9.380837e-03 8.387150e-01 +> Transition dipole moment: 0 -> 27 6.136158e-02 1.728728e-02 1.208407e-04 6.375035e-02 1.559656e-01 4.393988e-02 3.071465e-04 1.620373e-01 +> Transition dipole moment: 0 -> 28 -3.270146e-04 -1.168684e-03 -8.790015e-02 8.790853e-02 -8.311883e-04 -2.970498e-03 -2.234199e-01 2.234412e-01 +> Transition dipole moment: 0 -> 29 2.537625e-02 3.734592e-03 -6.904294e-03 2.656257e-02 6.450000e-02 9.492389e-03 -1.754897e-02 6.751534e-02 +> Transition dipole moment: 0 -> 30 -1.036835e-02 -3.652675e-03 -1.830543e-02 2.135260e-02 -2.635373e-02 -9.284176e-03 -4.652778e-02 5.427291e-02 +> Transition dipole moment: 0 -> 31 3.244815e-01 -6.576332e-03 -2.457249e-03 3.245574e-01 8.247498e-01 -1.671537e-02 -6.245705e-03 8.249428e-01 +> Transition dipole moment: 0 -> 32 3.472751e-03 -2.703932e-03 8.143097e-02 8.154982e-02 8.826853e-03 -6.872710e-03 2.069769e-01 2.072790e-01 +> Transition dipole moment: 0 -> 33 8.927251e-02 -6.663323e-02 -4.760665e-03 1.114999e-01 2.269081e-01 -1.693648e-01 -1.210041e-02 2.834046e-01 +> Transition dipole moment: 0 -> 34 1.045951e-02 2.977705e-03 1.239581e-01 1.244342e-01 2.658542e-02 7.568574e-03 3.150702e-01 3.162804e-01 +> Transition dipole moment: 0 -> 35 2.435773e-02 3.662602e-02 -4.475214e-03 4.421303e-02 6.191120e-02 9.309408e-02 -1.137486e-02 1.123783e-01 +> Transition dipole moment: 0 -> 36 6.980766e-02 2.914011e-02 5.902620e-03 7.587554e-02 1.774334e-01 7.406679e-02 1.500297e-02 1.928564e-01 +> Transition dipole moment: 0 -> 37 -1.057981e-02 -3.918486e-03 1.577064e-02 1.939072e-02 -2.689120e-02 -9.959799e-03 4.008497e-02 4.928630e-02 +> Transition dipole moment: 0 -> 38 -1.968778e-05 -1.582555e-03 4.196105e-04 1.637358e-03 -5.004136e-05 -4.022455e-03 1.066544e-03 4.161750e-03 +> Transition dipole moment: 0 -> 39 -2.888823e-02 1.797549e-02 -1.336385e-04 3.402449e-02 -7.342658e-02 4.568915e-02 -3.396753e-04 8.648166e-02 +> Transition dipole moment: 0 -> 40 -6.367791e-01 -5.141906e-02 5.503517e-03 6.388754e-01 -1.618531e+00 -1.306942e-01 1.398855e-02 1.623860e+00 +> Transition dipole moment: 0 -> 41 -1.545593e-02 6.599333e-03 -1.921949e-01 1.929282e-01 -3.928506e-02 1.677384e-02 -4.885107e-01 4.903748e-01 +> Transition dipole moment: 0 -> 42 -2.866850e-01 2.812263e-01 3.558751e-03 4.016083e-01 -7.286808e-01 7.148061e-01 9.045444e-03 1.020787e+00 +> Transition dipole moment: 0 -> 43 4.031337e-01 -1.514327e-02 -2.917598e-03 4.034286e-01 1.024664e+00 -3.849035e-02 -7.415796e-03 1.025413e+00 +> Transition dipole moment: 0 -> 44 -1.864583e-04 -9.017459e-02 1.197542e-01 1.499085e-01 -4.739298e-04 -2.292010e-01 3.043850e-01 3.810296e-01 +> Transition dipole moment: 0 -> 45 -1.539562e-02 1.097786e-01 1.121308e-01 1.576759e-01 -3.913177e-02 2.790295e-01 2.850082e-01 4.007723e-01 +> Transition dipole moment: 0 -> 46 8.651220e-03 1.570612e-02 5.092480e-01 5.095636e-01 2.198921e-02 3.992097e-02 1.294380e+00 1.295182e+00 +> Transition dipole moment: 0 -> 47 -4.249136e-01 -4.536106e-02 3.383920e-03 4.273413e-01 -1.080023e+00 -1.152963e-01 8.601068e-03 1.086194e+00 +> Transition dipole moment: 0 -> 48 -2.071364e-03 4.684938e-03 -1.458796e-01 1.459695e-01 -5.264883e-03 1.190793e-02 -3.707890e-01 3.710176e-01 +> Transition dipole moment: 0 -> 49 -1.434689e-01 2.070188e-01 1.601961e-03 2.518783e-01 -3.646615e-01 5.261895e-01 4.071779e-03 6.402109e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 @@ -105814,28 +105402,28 @@ < Energy of MO: 11 unocc 1.723755e-01 4.690614e+00 < Energy of MO: 12 unocc 1.801692e-01 4.902693e+00 < Energy of MO: 13 unocc 1.831651e-01 4.984216e+00 -> Energy of MO: 0 occ -3.496416e+00 -9.514308e+01 -> Energy of MO: 1 occ -3.052461e+00 -8.306237e+01 -> Energy of MO: 2 occ -2.773688e+00 -7.547649e+01 -> Energy of MO: 3 occ -2.772787e+00 -7.545198e+01 -> Energy of MO: 4 occ -2.675350e+00 -7.280055e+01 -> Energy of MO: 5 occ -2.619952e+00 -7.129311e+01 -> Energy of MO: 6 occ -2.554246e+00 -6.950513e+01 -> Energy of MO: 7 unocc -2.493924e+00 -6.786367e+01 -> Energy of MO: 8 unocc -2.471760e+00 -6.726055e+01 -> Energy of MO: 9 unocc -2.469239e+00 -6.719196e+01 -> Energy of MO: 10 unocc -2.403916e+00 -6.541440e+01 -> Energy of MO: 11 unocc -2.066936e+00 -5.624465e+01 +> Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 +> Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 +> Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 +> Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 +> Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 +> Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 +> Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 +> Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 +> Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 +> Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 +> Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 +> Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 -> Energy of MO: 13 unocc -2.003909e+00 -5.452956e+01 +> Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212223e+01 -3.298654e+02 -> Electronic energy(SCF): 4.041572e+00 1.099776e+02 +> Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.180795e+01 5.934291e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 -> Total Dipole moment(SCF): 6.746281e+00 -1.613200e-01 -1.330958e-02 6.748223e+00 1.714734e+01 -4.100347e-01 -3.382960e-02 1.715227e+01 +> Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 -> Electronic Dipole moment(SCF): 6.756122e+00 -1.421916e-01 4.210065e-02 6.757749e+00 1.717235e+01 -3.614151e-01 1.070092e-01 1.717649e+01 +> Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01 @@ -105846,8 +105434,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419296e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545005e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -105903,55 +105491,55 @@ < Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11) < Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12) < Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13) -> Excitation energies: 1 -4.697265e-02 -1.278201e+00 1.063575e-02 (6 -> 7) -> Excitation energies: 2 -2.984871e-02 -8.122312e-01 7.597510e-02 (6 -> 7) -> Excitation energies: 3 -2.064612e-02 -5.618140e-01 2.537379e-02 (6 -> 9) -> Excitation energies: 4 9.535777e-03 2.594838e-01 2.265537e-02 (6 -> 10) -> Excitation energies: 5 2.216789e-02 6.032237e-01 9.729471e-01 (6 -> 7) -> Excitation energies: 6 4.108044e-02 1.117865e+00 9.824262e-01 (6 -> 8) -> Excitation energies: 7 4.482780e-02 1.219836e+00 9.822745e-01 (6 -> 9) -> Excitation energies: 8 8.260064e-02 2.247696e+00 5.058679e-02 (6 -> 7) -> Excitation energies: 9 8.686045e-02 2.363612e+00 6.088589e-02 (6 -> 7) -> Excitation energies: 10 1.503316e-01 4.090764e+00 8.452179e-02 (6 -> 11) -> Excitation energies: 11 1.879483e-01 5.114374e+00 4.797785e-02 (6 -> 8) -> Excitation energies: 12 1.908803e-01 5.194158e+00 4.667982e-02 (6 -> 9) -> Excitation energies: 13 2.055428e-01 5.593148e+00 1.786956e-01 (6 -> 10) -> Excitation energies: 14 2.558488e-01 6.962055e+00 8.951449e-01 (5 -> 11) -> Excitation energies: 15 2.770058e-01 7.537773e+00 1.103285e-01 (5 -> 11) -> Excitation energies: 16 2.926803e-01 7.964299e+00 4.238379e-01 (6 -> 12) -> Excitation energies: 17 2.977696e-01 8.102788e+00 -6.351361e-01 (5 -> 13) -> Excitation energies: 18 3.005522e-01 8.178508e+00 1.233488e-01 (6 -> 12) -> Excitation energies: 19 3.008812e-01 8.187459e+00 4.441653e-02 (5 -> 12) -> Excitation energies: 20 3.032254e-01 8.251249e+00 1.932526e-01 (6 -> 12) -> Excitation energies: 21 3.058994e-01 8.324013e+00 8.542359e-01 (5 -> 12) -> Excitation energies: 22 3.405326e-01 9.266438e+00 5.433902e-01 (6 -> 11) -> Excitation energies: 23 3.499532e-01 9.522787e+00 8.572048e-01 (6 -> 13) -> Excitation energies: 24 3.656155e-01 9.948983e+00 1.967653e-01 (6 -> 12) -> Excitation energies: 25 4.111241e-01 1.118734e+01 5.799525e-01 (6 -> 11) -> Excitation energies: 26 4.894827e-01 1.331961e+01 -2.634057e-01 (4 -> 11) -> Excitation energies: 27 5.355128e-01 1.457216e+01 1.472170e-01 (4 -> 12) -> Excitation energies: 28 5.457779e-01 1.485149e+01 7.461058e-02 (4 -> 11) -> Excitation energies: 29 5.507366e-01 1.498642e+01 1.207036e-01 (4 -> 11) -> Excitation energies: 30 5.598932e-01 1.523559e+01 9.182713e-01 (4 -> 11) -> Excitation energies: 31 5.891232e-01 1.603099e+01 6.873777e-01 (4 -> 13) -> Excitation energies: 32 5.937928e-01 1.615805e+01 6.754047e-01 (4 -> 12) -> Excitation energies: 33 6.214947e-01 1.691187e+01 -5.381064e-01 (3 -> 8) -> Excitation energies: 34 6.989046e-01 1.901832e+01 9.975465e-01 (2 -> 11) -> Excitation energies: 35 7.033761e-01 1.913999e+01 9.945668e-01 (3 -> 11) -> Excitation energies: 36 7.614288e-01 2.071970e+01 8.518750e-01 (2 -> 13) -> Excitation energies: 37 7.624064e-01 2.074630e+01 8.488518e-01 (2 -> 12) -> Excitation energies: 38 7.648967e-01 2.081406e+01 9.917272e-01 (3 -> 12) -> Excitation energies: 39 7.664697e-01 2.085687e+01 9.925216e-01 (3 -> 13) -> Excitation energies: 40 8.712389e-01 2.370781e+01 9.295495e-01 (1 -> 11) -> Excitation energies: 41 8.961622e-01 2.438601e+01 7.199247e-01 (1 -> 12) -> Excitation energies: 42 9.011285e-01 2.452115e+01 6.973821e-01 (1 -> 13) -> Excitation energies: 43 9.752680e-01 2.653860e+01 9.750739e-01 (0 -> 7) -> Excitation energies: 44 1.006755e+00 2.739542e+01 9.957834e-01 (0 -> 8) -> Excitation energies: 45 1.009673e+00 2.747482e+01 9.948653e-01 (0 -> 9) -> Excitation energies: 46 1.046786e+00 2.848471e+01 9.846046e-01 (0 -> 10) -> Excitation energies: 47 1.382052e+00 3.760786e+01 9.853383e-01 (0 -> 11) -> Excitation energies: 48 1.431225e+00 3.894593e+01 8.265678e-01 (0 -> 12) -> Excitation energies: 49 1.432880e+00 3.899095e+01 8.258450e-01 (0 -> 13) +> Excitation energies: 1 -4.697280e-02 -1.278205e+00 1.063331e-02 (6 -> 7) +> Excitation energies: 2 -2.984853e-02 -8.122262e-01 7.597232e-02 (6 -> 7) +> Excitation energies: 3 -2.064649e-02 -5.618241e-01 2.537368e-02 (6 -> 9) +> Excitation energies: 4 2.216775e-02 6.032201e-01 9.729475e-01 (6 -> 7) +> Excitation energies: 5 4.108080e-02 1.117874e+00 9.824163e-01 (6 -> 8) +> Excitation energies: 6 4.482766e-02 1.219833e+00 9.822647e-01 (6 -> 9) +> Excitation energies: 7 8.260119e-02 2.247711e+00 5.058618e-02 (6 -> 7) +> Excitation energies: 8 8.686039e-02 2.363610e+00 6.088797e-02 (6 -> 7) +> Excitation energies: 9 1.503316e-01 4.090763e+00 8.452224e-02 (6 -> 11) +> Excitation energies: 10 1.879358e-01 5.114034e+00 4.809001e-02 (6 -> 8) +> Excitation energies: 11 1.908761e-01 5.194043e+00 4.672251e-02 (6 -> 9) +> Excitation energies: 12 2.055425e-01 5.593141e+00 1.787039e-01 (6 -> 10) +> Excitation energies: 13 2.558484e-01 6.962046e+00 8.951298e-01 (5 -> 11) +> Excitation energies: 14 2.757307e-01 7.503074e+00 4.660411e-02 (5 -> 11) +> Excitation energies: 15 2.773870e-01 7.548144e+00 1.016589e-01 (5 -> 11) +> Excitation energies: 16 2.976686e-01 8.100041e+00 -6.307480e-01 (5 -> 13) +> Excitation energies: 17 2.998031e-01 8.158122e+00 1.058212e-01 (6 -> 11) +> Excitation energies: 18 3.001686e-01 8.168069e+00 3.835472e-02 (5 -> 13) +> Excitation energies: 19 3.023776e-01 8.228180e+00 -5.355593e-02 (5 -> 13) +> Excitation energies: 20 3.027160e-01 8.237387e+00 6.298682e-02 (6 -> 11) +> Excitation energies: 21 3.055626e-01 8.314849e+00 8.491818e-01 (5 -> 12) +> Excitation energies: 22 3.397064e-01 9.243954e+00 5.452249e-01 (6 -> 11) +> Excitation energies: 23 3.471497e-01 9.446500e+00 8.997427e-01 (6 -> 12) +> Excitation energies: 24 3.499678e-01 9.523185e+00 8.527319e-01 (6 -> 13) +> Excitation energies: 25 3.664517e-01 9.971738e+00 9.862308e-01 (3 -> 10) +> Excitation energies: 26 4.111237e-01 1.118733e+01 5.799413e-01 (6 -> 11) +> Excitation energies: 27 4.894827e-01 1.331961e+01 -2.634113e-01 (4 -> 11) +> Excitation energies: 28 5.355128e-01 1.457216e+01 1.474409e-01 (4 -> 12) +> Excitation energies: 29 5.461312e-01 1.486110e+01 6.866985e-02 (4 -> 11) +> Excitation energies: 30 5.508503e-01 1.498952e+01 1.229018e-01 (4 -> 11) +> Excitation energies: 31 5.598933e-01 1.523559e+01 9.184443e-01 (4 -> 11) +> Excitation energies: 32 5.891248e-01 1.603103e+01 6.876712e-01 (4 -> 13) +> Excitation energies: 33 5.937913e-01 1.615801e+01 6.756946e-01 (4 -> 12) +> Excitation energies: 34 6.989042e-01 1.901830e+01 9.975401e-01 (2 -> 11) +> Excitation energies: 35 7.033756e-01 1.913998e+01 9.945602e-01 (3 -> 11) +> Excitation energies: 36 7.614303e-01 2.071974e+01 8.520037e-01 (2 -> 13) +> Excitation energies: 37 7.624051e-01 2.074627e+01 8.489666e-01 (2 -> 12) +> Excitation energies: 38 7.648975e-01 2.081409e+01 9.917170e-01 (3 -> 12) +> Excitation energies: 39 7.664709e-01 2.085690e+01 9.925224e-01 (3 -> 13) +> Excitation energies: 40 8.712385e-01 2.370779e+01 9.295492e-01 (1 -> 11) +> Excitation energies: 41 8.961636e-01 2.438605e+01 7.197024e-01 (1 -> 12) +> Excitation energies: 42 9.011273e-01 2.452112e+01 6.971535e-01 (1 -> 13) +> Excitation energies: 43 9.752678e-01 2.653860e+01 9.750739e-01 (0 -> 7) +> Excitation energies: 44 1.006755e+00 2.739542e+01 9.957819e-01 (0 -> 8) +> Excitation energies: 45 1.009673e+00 2.747481e+01 9.948638e-01 (0 -> 9) +> Excitation energies: 46 1.046785e+00 2.848470e+01 9.846047e-01 (0 -> 10) +> Excitation energies: 47 1.382052e+00 3.760785e+01 9.853382e-01 (0 -> 11) +> Excitation energies: 48 1.431225e+00 3.894594e+01 8.266816e-01 (0 -> 12) +> Excitation energies: 49 1.432879e+00 3.899094e+01 8.259568e-01 (0 -> 13) < Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 < Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01 < Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01 @@ -106002,56 +105590,56 @@ < Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00 < Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01 < Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01 -> Total dipole moment: 0 6.746281e+00 -1.613200e-01 -1.330958e-02 6.748223e+00 1.714734e+01 -4.100347e-01 -3.382960e-02 1.715227e+01 -> Total dipole moment: 1 6.746413e+00 -1.613224e-01 -1.330784e-02 6.748354e+00 1.714767e+01 -4.100408e-01 -3.382517e-02 1.715261e+01 -> Total dipole moment: 2 6.753004e+00 -1.614433e-01 -1.322057e-02 6.754946e+00 1.716443e+01 -4.103479e-01 -3.360334e-02 1.716936e+01 -> Total dipole moment: 3 6.748133e+00 -1.613713e-01 -1.326785e-02 6.750075e+00 1.715205e+01 -4.101650e-01 -3.372351e-02 1.715698e+01 -> Total dipole moment: 4 6.745962e+00 -1.614070e-01 -1.328061e-02 6.747906e+00 1.714653e+01 -4.102557e-01 -3.375594e-02 1.715147e+01 -> Total dipole moment: 5 7.843608e+00 -1.843583e-01 -1.856606e-04 7.845774e+00 1.993647e+01 -4.685922e-01 -4.719024e-04 1.994197e+01 -> Total dipole moment: 6 7.917349e+00 -2.111231e-01 2.251878e-02 7.920195e+00 2.012390e+01 -5.366215e-01 5.723704e-02 2.013113e+01 -> Total dipole moment: 7 7.901071e+00 -1.946645e-01 1.788633e-02 7.903489e+00 2.008252e+01 -4.947878e-01 4.546254e-02 2.008867e+01 -> Total dipole moment: 8 6.751487e+00 -1.614924e-01 -1.334092e-02 6.753431e+00 1.716057e+01 -4.104727e-01 -3.390925e-02 1.716551e+01 -> Total dipole moment: 9 6.760211e+00 -1.616815e-01 -1.339217e-02 6.762158e+00 1.718275e+01 -4.109535e-01 -3.403950e-02 1.718769e+01 -> Total dipole moment: 10 6.742356e+00 -1.636047e-01 -1.482413e-02 6.744357e+00 1.713736e+01 -4.158417e-01 -3.767919e-02 1.714245e+01 -> Total dipole moment: 11 6.749116e+00 -1.614437e-01 -1.322730e-02 6.751059e+00 1.715454e+01 -4.103489e-01 -3.362044e-02 1.715948e+01 -> Total dipole moment: 12 6.748888e+00 -1.613991e-01 -1.326143e-02 6.750831e+00 1.715397e+01 -4.102356e-01 -3.370720e-02 1.715890e+01 -> Total dipole moment: 13 6.714829e+00 -1.706303e-01 -9.000077e-03 6.717002e+00 1.706740e+01 -4.336991e-01 -2.287592e-02 1.707292e+01 -> Total dipole moment: 14 6.668495e+00 -3.492069e-01 -2.167784e-01 6.681150e+00 1.694963e+01 -8.875955e-01 -5.509959e-01 1.698179e+01 -> Total dipole moment: 15 6.750292e+00 -1.603979e-01 -1.690992e-02 6.752219e+00 1.715753e+01 -4.076909e-01 -4.298073e-02 1.716243e+01 -> Total dipole moment: 16 6.709193e+00 -2.532343e-01 4.026869e-02 6.714091e+00 1.705307e+01 -6.436576e-01 1.023528e-01 1.706552e+01 -> Total dipole moment: 17 6.667285e+00 7.314224e-02 -1.322539e-01 6.668997e+00 1.694655e+01 1.859091e-01 -3.361560e-01 1.695090e+01 -> Total dipole moment: 18 6.742831e+00 -1.692183e-01 -8.907546e-03 6.744960e+00 1.713857e+01 -4.301102e-01 -2.264073e-02 1.714398e+01 -> Total dipole moment: 19 6.749427e+00 -1.631611e-01 -1.253842e-02 6.751411e+00 1.715534e+01 -4.147141e-01 -3.186950e-02 1.716038e+01 -> Total dipole moment: 20 6.737753e+00 -1.935233e-01 3.532529e-03 6.740533e+00 1.712566e+01 -4.918872e-01 8.978794e-03 1.713273e+01 -> Total dipole moment: 21 6.916312e+00 -4.508677e-01 1.671182e-01 6.933007e+00 1.757952e+01 -1.145992e+00 4.247722e-01 1.762195e+01 -> Total dipole moment: 22 6.586046e+00 -1.670786e-01 -8.989637e-02 6.588778e+00 1.674006e+01 -4.246715e-01 -2.284938e-01 1.674701e+01 -> Total dipole moment: 23 6.524643e+00 5.362269e-01 -1.448188e-01 6.548242e+00 1.658399e+01 1.362953e+00 -3.680927e-01 1.664397e+01 -> Total dipole moment: 24 6.732849e+00 -1.835412e-01 -4.953547e-04 6.735350e+00 1.711320e+01 -4.665154e-01 -1.259066e-03 1.711956e+01 -> Total dipole moment: 25 6.571637e+00 -2.163949e-01 -9.694925e-02 6.575914e+00 1.670344e+01 -5.500212e-01 -2.464205e-01 1.671431e+01 -> Total dipole moment: 26 6.664482e+00 -1.884901e-01 -3.383364e-02 6.667233e+00 1.693943e+01 -4.790942e-01 -8.599655e-02 1.694642e+01 -> Total dipole moment: 27 6.690298e+00 -1.782883e-01 -3.370142e-03 6.692674e+00 1.700505e+01 -4.531637e-01 -8.566049e-03 1.701109e+01 -> Total dipole moment: 28 6.740023e+00 -1.636310e-01 -1.439694e-02 6.742024e+00 1.713143e+01 -4.159087e-01 -3.659337e-02 1.713652e+01 -> Total dipole moment: 29 6.723231e+00 -1.685681e-01 -1.530549e-02 6.725362e+00 1.708875e+01 -4.284575e-01 -3.890269e-02 1.709417e+01 -> Total dipole moment: 30 5.754165e+00 -4.366988e-01 -2.097516e-01 5.774523e+00 1.462563e+01 -1.109978e+00 -5.331354e-01 1.467738e+01 -> Total dipole moment: 31 6.027916e+00 6.512464e-02 2.275231e-02 6.028310e+00 1.532144e+01 1.655304e-01 5.783062e-02 1.532244e+01 -> Total dipole moment: 32 6.039678e+00 -6.730454e-02 5.864147e-02 6.040337e+00 1.535133e+01 -1.710711e-01 1.490518e-01 1.535301e+01 -> Total dipole moment: 33 7.105480e+00 -1.929968e-01 8.571161e-03 7.108106e+00 1.806033e+01 -4.905491e-01 2.178572e-02 1.806701e+01 -> Total dipole moment: 34 5.404539e+00 -5.050009e-01 -2.381867e-01 5.433304e+00 1.373697e+01 -1.283585e+00 -6.054103e-01 1.381008e+01 -> Total dipole moment: 35 5.402618e+00 -4.990121e-01 -2.418208e-01 5.431001e+00 1.373209e+01 -1.268362e+00 -6.146473e-01 1.380423e+01 -> Total dipole moment: 36 5.750682e+00 3.203558e-01 -4.760811e-02 5.759795e+00 1.461678e+01 8.142633e-01 -1.210078e-01 1.463994e+01 -> Total dipole moment: 37 5.777331e+00 -2.787916e-01 1.501287e-01 5.786002e+00 1.468451e+01 -7.086178e-01 3.815891e-01 1.470655e+01 -> Total dipole moment: 38 5.788935e+00 -6.259812e-01 2.646839e-01 5.828695e+00 1.471401e+01 -1.591086e+00 6.727596e-01 1.481507e+01 -> Total dipole moment: 39 5.736428e+00 6.739273e-01 -1.657244e-01 5.778257e+00 1.458055e+01 1.712953e+00 -4.212295e-01 1.468687e+01 -> Total dipole moment: 40 6.102139e+00 -4.695920e-01 -2.170088e-01 6.124027e+00 1.551009e+01 -1.193584e+00 -5.515816e-01 1.556573e+01 -> Total dipole moment: 41 6.509745e+00 -4.133100e-01 1.361508e-01 6.524274e+00 1.654613e+01 -1.050529e+00 3.460609e-01 1.658305e+01 -> Total dipole moment: 42 6.359402e+00 6.394058e-02 9.109275e-03 6.359730e+00 1.616399e+01 1.625208e-01 2.315347e-02 1.616482e+01 -> Total dipole moment: 43 7.431205e+00 -1.677442e-01 -3.159216e-02 7.433165e+00 1.888824e+01 -4.263633e-01 -8.029928e-02 1.889323e+01 -> Total dipole moment: 44 7.494650e+00 -1.869483e-01 -3.091368e-03 7.496982e+00 1.904950e+01 -4.751752e-01 -7.857475e-03 1.905543e+01 -> Total dipole moment: 45 7.480109e+00 -1.694532e-01 -8.086926e-03 7.482033e+00 1.901254e+01 -4.307072e-01 -2.055492e-02 1.901743e+01 -> Total dipole moment: 46 5.350183e+00 -2.946580e-01 9.267542e-03 5.358299e+00 1.359881e+01 -7.489461e-01 2.355575e-02 1.361944e+01 -> Total dipole moment: 47 5.753853e+00 -5.115210e-01 -2.413883e-01 5.781587e+00 1.462484e+01 -1.300157e+00 -6.135480e-01 1.469533e+01 -> Total dipole moment: 48 6.306712e+00 -4.960920e-01 1.842840e-01 6.328877e+00 1.603007e+01 -1.260940e+00 4.684033e-01 1.608640e+01 -> Total dipole moment: 49 6.101791e+00 2.905384e-01 -4.450909e-02 6.108867e+00 1.550921e+01 7.384751e-01 -1.131308e-01 1.552719e+01 +> Total dipole moment: 0 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 +> Total dipole moment: 1 6.746415e+00 -1.613300e-01 -1.333026e-02 6.748357e+00 1.714768e+01 -4.100600e-01 -3.388214e-02 1.715262e+01 +> Total dipole moment: 2 6.753006e+00 -1.614508e-01 -1.324303e-02 6.754948e+00 1.716443e+01 -4.103671e-01 -3.366042e-02 1.716937e+01 +> Total dipole moment: 3 6.748135e+00 -1.613788e-01 -1.329028e-02 6.750078e+00 1.715205e+01 -4.101841e-01 -3.378053e-02 1.715699e+01 +> Total dipole moment: 4 7.847856e+00 -1.816062e-01 1.272729e-03 7.849957e+00 1.994726e+01 -4.615969e-01 3.234954e-03 1.995261e+01 +> Total dipole moment: 5 7.917371e+00 -2.110766e-01 2.245174e-02 7.920216e+00 2.012395e+01 -5.365032e-01 5.706663e-02 2.013118e+01 +> Total dipole moment: 6 7.901075e+00 -1.946786e-01 1.784687e-02 7.903493e+00 2.008253e+01 -4.948237e-01 4.536223e-02 2.008868e+01 +> Total dipole moment: 7 6.749695e+00 -1.614991e-01 -1.334684e-02 6.751640e+00 1.715602e+01 -4.104898e-01 -3.392428e-02 1.716096e+01 +> Total dipole moment: 8 6.755073e+00 -1.615940e-01 -1.343379e-02 6.757019e+00 1.716969e+01 -4.107311e-01 -3.414529e-02 1.717463e+01 +> Total dipole moment: 9 6.742347e+00 -1.636123e-01 -1.484602e-02 6.744348e+00 1.713734e+01 -4.158610e-01 -3.773483e-02 1.714243e+01 +> Total dipole moment: 10 6.749137e+00 -1.614417e-01 -1.325190e-02 6.751081e+00 1.715460e+01 -4.103439e-01 -3.368299e-02 1.715954e+01 +> Total dipole moment: 11 6.748913e+00 -1.613584e-01 -1.327042e-02 6.750854e+00 1.715403e+01 -4.101322e-01 -3.373004e-02 1.715896e+01 +> Total dipole moment: 12 6.713327e+00 -1.676168e-01 -1.073344e-02 6.715428e+00 1.706358e+01 -4.260395e-01 -2.728169e-02 1.706892e+01 +> Total dipole moment: 13 6.653101e+00 -4.161442e-01 -2.038041e-01 6.669217e+00 1.691050e+01 -1.057733e+00 -5.180184e-01 1.695146e+01 +> Total dipole moment: 14 6.746956e+00 -1.609735e-01 -1.400694e-02 6.748890e+00 1.714905e+01 -4.091539e-01 -3.560209e-02 1.715397e+01 +> Total dipole moment: 15 6.749810e+00 -1.603826e-01 -1.662316e-02 6.751735e+00 1.715631e+01 -4.076521e-01 -4.225186e-02 1.716120e+01 +> Total dipole moment: 16 6.667671e+00 7.286591e-02 -1.307482e-01 6.669351e+00 1.694753e+01 1.852067e-01 -3.323289e-01 1.695180e+01 +> Total dipole moment: 17 6.746203e+00 -1.688380e-01 -1.288460e-02 6.748328e+00 1.714714e+01 -4.291435e-01 -3.274940e-02 1.715254e+01 +> Total dipole moment: 18 6.746035e+00 -1.607955e-01 -1.377887e-02 6.747965e+00 1.714671e+01 -4.087016e-01 -3.502241e-02 1.715162e+01 +> Total dipole moment: 19 6.748416e+00 -1.602904e-01 -1.423628e-02 6.750334e+00 1.715277e+01 -4.074178e-01 -3.618503e-02 1.715764e+01 +> Total dipole moment: 20 6.744433e+00 -1.636550e-01 -1.362205e-02 6.746432e+00 1.714264e+01 -4.159695e-01 -3.462379e-02 1.714772e+01 +> Total dipole moment: 21 6.893628e+00 -4.737484e-01 1.807975e-01 6.912252e+00 1.752186e+01 -1.204149e+00 4.595414e-01 1.756920e+01 +> Total dipole moment: 22 6.588523e+00 -2.050850e-01 -7.926614e-02 6.592190e+00 1.674636e+01 -5.212742e-01 -2.014745e-01 1.675568e+01 +> Total dipole moment: 23 6.565297e+00 -5.927462e-01 2.553792e-01 6.596946e+00 1.668732e+01 -1.506611e+00 6.491092e-01 1.676777e+01 +> Total dipole moment: 24 6.522746e+00 5.184391e-01 -1.389205e-01 6.544791e+00 1.657917e+01 1.317741e+00 -3.531007e-01 1.663520e+01 +> Total dipole moment: 25 5.025446e+00 -2.786354e-01 8.495104e-03 5.033172e+00 1.277341e+01 -7.082208e-01 2.159241e-02 1.279305e+01 +> Total dipole moment: 26 6.571558e+00 -2.162917e-01 -9.695477e-02 6.575832e+00 1.670324e+01 -5.497588e-01 -2.464345e-01 1.671410e+01 +> Total dipole moment: 27 6.664469e+00 -1.884986e-01 -3.384894e-02 6.667220e+00 1.693939e+01 -4.791157e-01 -8.603545e-02 1.694639e+01 +> Total dipole moment: 28 6.690301e+00 -1.782816e-01 -3.426704e-03 6.692677e+00 1.700505e+01 -4.531468e-01 -8.709814e-03 1.701109e+01 +> Total dipole moment: 29 6.740825e+00 -1.630735e-01 -1.437774e-02 6.742813e+00 1.713347e+01 -4.144915e-01 -3.654457e-02 1.713852e+01 +> Total dipole moment: 30 6.722695e+00 -1.685660e-01 -1.558874e-02 6.724826e+00 1.708739e+01 -4.284522e-01 -3.962262e-02 1.709281e+01 +> Total dipole moment: 31 5.753781e+00 -4.368307e-01 -2.097951e-01 5.774152e+00 1.462466e+01 -1.110313e+00 -5.332460e-01 1.467643e+01 +> Total dipole moment: 32 6.027821e+00 6.573362e-02 2.255594e-02 6.028221e+00 1.532120e+01 1.670782e-01 5.733150e-02 1.532221e+01 +> Total dipole moment: 33 6.039352e+00 -6.795832e-02 5.867569e-02 6.040019e+00 1.535050e+01 -1.727328e-01 1.491388e-01 1.535220e+01 +> Total dipole moment: 34 5.404538e+00 -5.050404e-01 -2.381525e-01 5.433306e+00 1.373697e+01 -1.283685e+00 -6.053233e-01 1.381009e+01 +> Total dipole moment: 35 5.402617e+00 -4.990509e-01 -2.417843e-01 5.431002e+00 1.373209e+01 -1.268461e+00 -6.145545e-01 1.380423e+01 +> Total dipole moment: 36 5.750647e+00 3.208137e-01 -4.755934e-02 5.759786e+00 1.461669e+01 8.154273e-01 -1.208838e-01 1.463992e+01 +> Total dipole moment: 37 5.777371e+00 -2.792107e-01 1.499745e-01 5.786058e+00 1.468461e+01 -7.096831e-01 3.811973e-01 1.470669e+01 +> Total dipole moment: 38 5.789030e+00 -6.262524e-01 2.641888e-01 5.828796e+00 1.471425e+01 -1.591775e+00 6.715011e-01 1.481532e+01 +> Total dipole moment: 39 5.736370e+00 6.742354e-01 -1.653377e-01 5.778224e+00 1.458040e+01 1.713736e+00 -4.202465e-01 1.468678e+01 +> Total dipole moment: 40 6.102141e+00 -4.696255e-01 -2.169769e-01 6.124031e+00 1.551010e+01 -1.193669e+00 -5.515004e-01 1.556574e+01 +> Total dipole moment: 41 6.509888e+00 -4.132614e-01 1.357737e-01 6.524405e+00 1.654649e+01 -1.050406e+00 3.451025e-01 1.658339e+01 +> Total dipole moment: 42 6.359414e+00 6.354357e-02 9.260218e-03 6.359738e+00 1.616402e+01 1.615117e-01 2.353713e-02 1.616485e+01 +> Total dipole moment: 43 7.431211e+00 -1.677515e-01 -3.160510e-02 7.433171e+00 1.888826e+01 -4.263820e-01 -8.033216e-02 1.889324e+01 +> Total dipole moment: 44 7.494649e+00 -1.869551e-01 -3.113113e-03 7.496981e+00 1.904950e+01 -4.751925e-01 -7.912745e-03 1.905543e+01 +> Total dipole moment: 45 7.480111e+00 -1.694633e-01 -8.113876e-03 7.482034e+00 1.901255e+01 -4.307328e-01 -2.062342e-02 1.901744e+01 +> Total dipole moment: 46 5.350187e+00 -2.947002e-01 9.206318e-03 5.358305e+00 1.359882e+01 -7.490533e-01 2.340013e-02 1.361946e+01 +> Total dipole moment: 47 5.753856e+00 -5.115598e-01 -2.413530e-01 5.781591e+00 1.462484e+01 -1.300256e+00 -6.134583e-01 1.469534e+01 +> Total dipole moment: 48 6.306640e+00 -4.963800e-01 1.839808e-01 6.328819e+00 1.602988e+01 -1.261672e+00 4.676327e-01 1.608626e+01 +> Total dipole moment: 49 6.101760e+00 2.909301e-01 -4.445540e-02 6.108853e+00 1.550913e+01 7.394707e-01 -1.129944e-01 1.552716e+01 < Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 < Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01 < Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01 @@ -106102,56 +105690,56 @@ < Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01 < Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 < Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 -> Electronic dipole moment: 0 6.756122e+00 -1.421916e-01 4.210065e-02 6.757749e+00 1.717235e+01 -3.614151e-01 1.070092e-01 1.717649e+01 -> Electronic dipole moment: 1 6.756254e+00 -1.421940e-01 4.210239e-02 6.757881e+00 1.717269e+01 -3.614213e-01 1.070136e-01 1.717682e+01 -> Electronic dipole moment: 2 6.762845e+00 -1.423149e-01 4.218967e-02 6.764474e+00 1.718944e+01 -3.617284e-01 1.072355e-01 1.719358e+01 -> Electronic dipole moment: 3 6.757974e+00 -1.422429e-01 4.214239e-02 6.759602e+00 1.717706e+01 -3.615454e-01 1.071153e-01 1.718120e+01 -> Electronic dipole moment: 4 6.755803e+00 -1.422786e-01 4.212963e-02 6.757432e+00 1.717154e+01 -3.616361e-01 1.070829e-01 1.717568e+01 -> Electronic dipole moment: 5 7.853449e+00 -1.652299e-01 5.522458e-02 7.855381e+00 1.996148e+01 -4.199726e-01 1.403669e-01 1.996639e+01 -> Electronic dipole moment: 6 7.927190e+00 -1.919947e-01 7.792902e-02 7.929897e+00 2.014891e+01 -4.880020e-01 1.980758e-01 2.015579e+01 -> Electronic dipole moment: 7 7.910912e+00 -1.755361e-01 7.329657e-02 7.913199e+00 2.010754e+01 -4.461683e-01 1.863013e-01 2.011335e+01 -> Electronic dipole moment: 8 6.761328e+00 -1.423640e-01 4.206931e-02 6.762958e+00 1.718559e+01 -3.618532e-01 1.069295e-01 1.718973e+01 -> Electronic dipole moment: 9 6.770052e+00 -1.425531e-01 4.201807e-02 6.771683e+00 1.720776e+01 -3.623340e-01 1.067993e-01 1.721191e+01 -> Electronic dipole moment: 10 6.752197e+00 -1.444763e-01 4.058611e-02 6.753864e+00 1.716238e+01 -3.672221e-01 1.031596e-01 1.716661e+01 -> Electronic dipole moment: 11 6.758957e+00 -1.423153e-01 4.218294e-02 6.760587e+00 1.717956e+01 -3.617294e-01 1.072184e-01 1.718370e+01 -> Electronic dipole moment: 12 6.758729e+00 -1.422707e-01 4.214881e-02 6.760357e+00 1.717898e+01 -3.616161e-01 1.071316e-01 1.718312e+01 -> Electronic dipole moment: 13 6.724670e+00 -1.515019e-01 4.641016e-02 6.726536e+00 1.709241e+01 -3.850795e-01 1.179629e-01 1.709715e+01 -> Electronic dipole moment: 14 6.678336e+00 -3.300785e-01 -1.613682e-01 6.688435e+00 1.697464e+01 -8.389760e-01 -4.101571e-01 1.700031e+01 -> Electronic dipole moment: 15 6.760133e+00 -1.412695e-01 3.850032e-02 6.761719e+00 1.718255e+01 -3.590714e-01 9.785807e-02 1.718658e+01 -> Electronic dipole moment: 16 6.719034e+00 -2.341059e-01 9.567893e-02 6.723792e+00 1.707808e+01 -5.950381e-01 2.431916e-01 1.709018e+01 -> Electronic dipole moment: 17 6.677126e+00 9.227063e-02 -7.684367e-02 6.678205e+00 1.697156e+01 2.345286e-01 -1.953172e-01 1.697431e+01 -> Electronic dipole moment: 18 6.752672e+00 -1.500899e-01 4.650269e-02 6.754500e+00 1.716358e+01 -3.814906e-01 1.181981e-01 1.716823e+01 -> Electronic dipole moment: 19 6.759268e+00 -1.440327e-01 4.287181e-02 6.760939e+00 1.718035e+01 -3.660946e-01 1.089693e-01 1.718460e+01 -> Electronic dipole moment: 20 6.747594e+00 -1.743949e-01 5.894277e-02 6.750105e+00 1.715068e+01 -4.432677e-01 1.498176e-01 1.715706e+01 -> Electronic dipole moment: 21 6.926153e+00 -4.317393e-01 2.225284e-01 6.943163e+00 1.760453e+01 -1.097372e+00 5.656110e-01 1.764776e+01 -> Electronic dipole moment: 22 6.595887e+00 -1.479502e-01 -3.448614e-02 6.597636e+00 1.676508e+01 -3.760519e-01 -8.765504e-02 1.676952e+01 -> Electronic dipole moment: 23 6.534484e+00 5.553553e-01 -8.940856e-02 6.558650e+00 1.660900e+01 1.411573e+00 -2.272539e-01 1.667043e+01 -> Electronic dipole moment: 24 6.742690e+00 -1.644128e-01 5.491488e-02 6.744917e+00 1.713821e+01 -4.178959e-01 1.395797e-01 1.714387e+01 -> Electronic dipole moment: 25 6.581478e+00 -1.972666e-01 -4.153902e-02 6.584565e+00 1.672845e+01 -5.014017e-01 -1.055817e-01 1.673630e+01 -> Electronic dipole moment: 26 6.674323e+00 -1.693617e-01 2.157660e-02 6.676507e+00 1.696444e+01 -4.304746e-01 5.484225e-02 1.696999e+01 -> Electronic dipole moment: 27 6.700139e+00 -1.591599e-01 5.204009e-02 6.702232e+00 1.703006e+01 -4.045441e-01 1.322728e-01 1.703538e+01 -> Electronic dipole moment: 28 6.749864e+00 -1.445026e-01 4.101330e-02 6.751535e+00 1.715645e+01 -3.672891e-01 1.042454e-01 1.716069e+01 -> Electronic dipole moment: 29 6.733072e+00 -1.494397e-01 4.010474e-02 6.734850e+00 1.711377e+01 -3.798380e-01 1.019361e-01 1.711828e+01 -> Electronic dipole moment: 30 5.764006e+00 -4.175704e-01 -1.543413e-01 5.781172e+00 1.465065e+01 -1.061358e+00 -3.922966e-01 1.469428e+01 -> Electronic dipole moment: 31 6.037757e+00 8.425304e-02 7.816255e-02 6.038850e+00 1.534645e+01 2.141499e-01 1.986694e-01 1.534923e+01 -> Electronic dipole moment: 32 6.049519e+00 -4.817615e-02 1.140517e-01 6.050785e+00 1.537635e+01 -1.224516e-01 2.898906e-01 1.537957e+01 -> Electronic dipole moment: 33 7.115321e+00 -1.738684e-01 6.398140e-02 7.117733e+00 1.808535e+01 -4.419296e-01 1.626245e-01 1.809148e+01 -> Electronic dipole moment: 34 5.414380e+00 -4.858725e-01 -1.827765e-01 5.439208e+00 1.376198e+01 -1.234965e+00 -4.645715e-01 1.382509e+01 -> Electronic dipole moment: 35 5.412459e+00 -4.798837e-01 -1.864106e-01 5.436888e+00 1.375710e+01 -1.219743e+00 -4.738085e-01 1.381919e+01 -> Electronic dipole moment: 36 5.760523e+00 3.394842e-01 7.802123e-03 5.770523e+00 1.464179e+01 8.628829e-01 1.983102e-02 1.466721e+01 -> Electronic dipole moment: 37 5.787172e+00 -2.596632e-01 2.055389e-01 5.796639e+00 1.470953e+01 -6.599982e-01 5.224279e-01 1.473359e+01 -> Electronic dipole moment: 38 5.798776e+00 -6.068528e-01 3.200942e-01 5.839224e+00 1.473902e+01 -1.542466e+00 8.135984e-01 1.484183e+01 -> Electronic dipole moment: 39 5.746269e+00 6.930557e-01 -1.103142e-01 5.788964e+00 1.460556e+01 1.761572e+00 -2.803907e-01 1.471408e+01 -> Electronic dipole moment: 40 6.111980e+00 -4.504636e-01 -1.615986e-01 6.130688e+00 1.553511e+01 -1.144965e+00 -4.107428e-01 1.558266e+01 -> Electronic dipole moment: 41 6.519586e+00 -3.941816e-01 1.915611e-01 6.534300e+00 1.657114e+01 -1.001910e+00 4.868997e-01 1.660854e+01 -> Electronic dipole moment: 42 6.369243e+00 8.306897e-02 6.451951e-02 6.370111e+00 1.618900e+01 2.111403e-01 1.639923e-01 1.619121e+01 -> Electronic dipole moment: 43 7.441046e+00 -1.486158e-01 2.381808e-02 7.442568e+00 1.891326e+01 -3.777438e-01 6.053952e-02 1.891713e+01 -> Electronic dipole moment: 44 7.504491e+00 -1.678199e-01 5.231887e-02 7.506549e+00 1.907452e+01 -4.265557e-01 1.329813e-01 1.907975e+01 -> Electronic dipole moment: 45 7.489950e+00 -1.503248e-01 4.732331e-02 7.491608e+00 1.903756e+01 -3.820876e-01 1.202839e-01 1.904177e+01 -> Electronic dipole moment: 46 5.360024e+00 -2.755296e-01 6.467778e-02 5.367490e+00 1.362382e+01 -7.003265e-01 1.643945e-01 1.364280e+01 -> Electronic dipole moment: 47 5.763694e+00 -4.923926e-01 -1.859781e-01 5.787677e+00 1.464985e+01 -1.251537e+00 -4.727092e-01 1.471081e+01 -> Electronic dipole moment: 48 6.316553e+00 -4.769636e-01 2.396943e-01 6.339068e+00 1.605508e+01 -1.212321e+00 6.092421e-01 1.611231e+01 -> Electronic dipole moment: 49 6.111632e+00 3.096668e-01 1.090115e-02 6.119482e+00 1.553422e+01 7.870947e-01 2.770796e-02 1.555418e+01 +> Electronic dipole moment: 0 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 +> Electronic dipole moment: 1 6.756256e+00 -1.422016e-01 4.207998e-02 6.757883e+00 1.717269e+01 -3.614404e-01 1.069567e-01 1.717683e+01 +> Electronic dipole moment: 2 6.762847e+00 -1.423224e-01 4.216721e-02 6.764475e+00 1.718944e+01 -3.617475e-01 1.071784e-01 1.719359e+01 +> Electronic dipole moment: 3 6.757976e+00 -1.422504e-01 4.211996e-02 6.759604e+00 1.717707e+01 -3.615646e-01 1.070583e-01 1.718120e+01 +> Electronic dipole moment: 4 7.857697e+00 -1.624778e-01 5.668297e-02 7.859581e+00 1.997228e+01 -4.129774e-01 1.440738e-01 1.997707e+01 +> Electronic dipole moment: 5 7.927212e+00 -1.919482e-01 7.786197e-02 7.929918e+00 2.014897e+01 -4.878837e-01 1.979054e-01 2.015584e+01 +> Electronic dipole moment: 6 7.910916e+00 -1.755502e-01 7.325711e-02 7.913202e+00 2.010755e+01 -4.462042e-01 1.862010e-01 2.011336e+01 +> Electronic dipole moment: 7 6.759536e+00 -1.423707e-01 4.206340e-02 6.761166e+00 1.718103e+01 -3.618703e-01 1.069145e-01 1.718517e+01 +> Electronic dipole moment: 8 6.764914e+00 -1.424656e-01 4.197645e-02 6.766545e+00 1.719470e+01 -3.621116e-01 1.066935e-01 1.719884e+01 +> Electronic dipole moment: 9 6.752188e+00 -1.444839e-01 4.056421e-02 6.753855e+00 1.716235e+01 -3.672415e-01 1.031040e-01 1.716659e+01 +> Electronic dipole moment: 10 6.758978e+00 -1.423133e-01 4.215833e-02 6.760608e+00 1.717961e+01 -3.617243e-01 1.071558e-01 1.718375e+01 +> Electronic dipole moment: 11 6.758754e+00 -1.422300e-01 4.213982e-02 6.760381e+00 1.717904e+01 -3.615126e-01 1.071088e-01 1.718318e+01 +> Electronic dipole moment: 12 6.723168e+00 -1.484884e-01 4.467680e-02 6.724956e+00 1.708859e+01 -3.774200e-01 1.135571e-01 1.709314e+01 +> Electronic dipole moment: 13 6.662942e+00 -3.970158e-01 -1.483938e-01 6.676409e+00 1.693551e+01 -1.009114e+00 -3.771796e-01 1.696974e+01 +> Electronic dipole moment: 14 6.756797e+00 -1.418451e-01 4.140330e-02 6.758412e+00 1.717407e+01 -3.605343e-01 1.052367e-01 1.717817e+01 +> Electronic dipole moment: 15 6.759651e+00 -1.412542e-01 3.878708e-02 6.761238e+00 1.718132e+01 -3.590325e-01 9.858694e-02 1.718536e+01 +> Electronic dipole moment: 16 6.677512e+00 9.199430e-02 -7.533798e-02 6.678571e+00 1.697255e+01 2.338262e-01 -1.914901e-01 1.697524e+01 +> Electronic dipole moment: 17 6.756044e+00 -1.497096e-01 4.252563e-02 6.757836e+00 1.717215e+01 -3.805240e-01 1.080894e-01 1.717671e+01 +> Electronic dipole moment: 18 6.755876e+00 -1.416671e-01 4.163136e-02 6.757489e+00 1.717173e+01 -3.600820e-01 1.058164e-01 1.717583e+01 +> Electronic dipole moment: 19 6.758257e+00 -1.411621e-01 4.117395e-02 6.759856e+00 1.717778e+01 -3.587982e-01 1.046538e-01 1.718184e+01 +> Electronic dipole moment: 20 6.754274e+00 -1.445266e-01 4.178819e-02 6.755949e+00 1.716766e+01 -3.673500e-01 1.062150e-01 1.717191e+01 +> Electronic dipole moment: 21 6.903469e+00 -4.546200e-01 2.362077e-01 6.922453e+00 1.754687e+01 -1.155529e+00 6.003802e-01 1.759512e+01 +> Electronic dipole moment: 22 6.598364e+00 -1.859566e-01 -2.385591e-02 6.601027e+00 1.677137e+01 -4.726547e-01 -6.063568e-02 1.677814e+01 +> Electronic dipole moment: 23 6.575138e+00 -5.736178e-01 3.107894e-01 6.607425e+00 1.671234e+01 -1.457991e+00 7.899481e-01 1.679440e+01 +> Electronic dipole moment: 24 6.532587e+00 5.375675e-01 -8.351023e-02 6.555199e+00 1.660418e+01 1.366361e+00 -2.122619e-01 1.666166e+01 +> Electronic dipole moment: 25 5.035287e+00 -2.595070e-01 6.390534e-02 5.042375e+00 1.279843e+01 -6.596012e-01 1.624312e-01 1.281644e+01 +> Electronic dipole moment: 26 6.581399e+00 -1.971633e-01 -4.154453e-02 6.584483e+00 1.672825e+01 -5.011392e-01 -1.055957e-01 1.673609e+01 +> Electronic dipole moment: 27 6.674310e+00 -1.693702e-01 2.156129e-02 6.676494e+00 1.696441e+01 -4.304961e-01 5.480336e-02 1.696996e+01 +> Electronic dipole moment: 28 6.700142e+00 -1.591532e-01 5.198353e-02 6.702234e+00 1.703007e+01 -4.045272e-01 1.321290e-01 1.703538e+01 +> Electronic dipole moment: 29 6.750666e+00 -1.439451e-01 4.103250e-02 6.752325e+00 1.715849e+01 -3.658720e-01 1.042942e-01 1.716270e+01 +> Electronic dipole moment: 30 6.732536e+00 -1.494376e-01 3.982150e-02 6.734312e+00 1.711240e+01 -3.798326e-01 1.012162e-01 1.711692e+01 +> Electronic dipole moment: 31 5.763622e+00 -4.177023e-01 -1.543848e-01 5.780800e+00 1.464967e+01 -1.061693e+00 -3.924072e-01 1.469333e+01 +> Electronic dipole moment: 32 6.037662e+00 8.486202e-02 7.796618e-02 6.038761e+00 1.534621e+01 2.156978e-01 1.981703e-01 1.534900e+01 +> Electronic dipole moment: 33 6.049193e+00 -4.882992e-02 1.140859e-01 6.050465e+00 1.537552e+01 -1.241133e-01 2.899776e-01 1.537875e+01 +> Electronic dipole moment: 34 5.414379e+00 -4.859120e-01 -1.827422e-01 5.439210e+00 1.376198e+01 -1.235065e+00 -4.644845e-01 1.382510e+01 +> Electronic dipole moment: 35 5.412458e+00 -4.799226e-01 -1.863740e-01 5.436889e+00 1.375710e+01 -1.219842e+00 -4.737157e-01 1.381920e+01 +> Electronic dipole moment: 36 5.760488e+00 3.399421e-01 7.850901e-03 5.770516e+00 1.464170e+01 8.640469e-01 1.995500e-02 1.466719e+01 +> Electronic dipole moment: 37 5.787212e+00 -2.600824e-01 2.053848e-01 5.796693e+00 1.470963e+01 -6.610635e-01 5.220361e-01 1.473373e+01 +> Electronic dipole moment: 38 5.798871e+00 -6.071240e-01 3.195990e-01 5.839319e+00 1.473926e+01 -1.543156e+00 8.123399e-01 1.484207e+01 +> Electronic dipole moment: 39 5.746211e+00 6.933638e-01 -1.099274e-01 5.788936e+00 1.460542e+01 1.762355e+00 -2.794077e-01 1.471401e+01 +> Electronic dipole moment: 40 6.111982e+00 -4.504971e-01 -1.615667e-01 6.130692e+00 1.553511e+01 -1.145050e+00 -4.106616e-01 1.558267e+01 +> Electronic dipole moment: 41 6.519729e+00 -3.941330e-01 1.911840e-01 6.534428e+00 1.657150e+01 -1.001786e+00 4.859413e-01 1.660886e+01 +> Electronic dipole moment: 42 6.369255e+00 8.267196e-02 6.467045e-02 6.370120e+00 1.618904e+01 2.101312e-01 1.643759e-01 1.619123e+01 +> Electronic dipole moment: 43 7.441052e+00 -1.486231e-01 2.380514e-02 7.442574e+00 1.891327e+01 -3.777624e-01 6.050664e-02 1.891714e+01 +> Electronic dipole moment: 44 7.504490e+00 -1.678267e-01 5.229712e-02 7.506548e+00 1.907451e+01 -4.265730e-01 1.329261e-01 1.907975e+01 +> Electronic dipole moment: 45 7.489952e+00 -1.503349e-01 4.729636e-02 7.491610e+00 1.903756e+01 -3.821133e-01 1.202154e-01 1.904178e+01 +> Electronic dipole moment: 46 5.360028e+00 -2.755718e-01 6.461655e-02 5.367496e+00 1.362383e+01 -7.004338e-01 1.642389e-01 1.364282e+01 +> Electronic dipole moment: 47 5.763697e+00 -4.924314e-01 -1.859428e-01 5.787682e+00 1.464986e+01 -1.251636e+00 -4.726195e-01 1.471082e+01 +> Electronic dipole moment: 48 6.316481e+00 -4.772516e-01 2.393910e-01 6.339007e+00 1.605490e+01 -1.213053e+00 6.084715e-01 1.611215e+01 +> Electronic dipole moment: 49 6.111601e+00 3.100585e-01 1.095484e-02 6.119471e+00 1.553414e+01 7.880902e-01 2.784442e-02 1.555415e+01 < Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 < Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 < Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 @@ -106201,55 +105789,55 @@ < Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 < Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 < Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 -> Transition dipole moment: 0 -> 1 -1.200990e-02 3.166911e-04 -5.982840e-05 1.201423e-02 -3.052614e-02 8.049487e-04 -1.520687e-04 3.053713e-02 -> Transition dipole moment: 0 -> 2 -8.559635e-02 2.040234e-03 -2.520577e-04 8.562103e-02 -2.175643e-01 5.185759e-03 -6.406669e-04 2.176270e-01 -> Transition dipole moment: 0 -> 3 -2.766607e-02 8.670365e-05 -4.619951e-03 2.804929e-02 -7.032015e-02 2.203788e-04 -1.174275e-02 7.129420e-02 -> Transition dipole moment: 0 -> 4 -7.146378e-03 -1.961789e-03 -6.207624e-03 9.667157e-03 -1.816428e-02 -4.986371e-03 -1.577821e-02 2.457147e-02 -> Transition dipole moment: 0 -> 5 -1.135791e+00 2.588898e-02 -1.755423e-02 1.136221e+00 -2.886892e+00 6.580325e-02 -4.461841e-02 2.887987e+00 -> Transition dipole moment: 0 -> 6 1.311546e-01 -1.393425e-01 8.057880e-02 2.076314e-01 3.333619e-01 -3.541733e-01 2.048109e-01 5.277465e-01 -> Transition dipole moment: 0 -> 7 5.058877e-02 -9.414480e-02 -1.293220e-01 1.677697e-01 1.285839e-01 -2.392923e-01 -3.287039e-01 4.264280e-01 -> Transition dipole moment: 0 -> 8 -6.587059e-02 -4.566179e-04 1.272010e-03 6.588446e-02 -1.674264e-01 -1.160607e-03 3.233128e-03 1.674616e-01 -> Transition dipole moment: 0 -> 9 -9.904781e-02 1.135135e-03 -5.558006e-03 9.921013e-02 -2.517545e-01 2.885227e-03 -1.412705e-02 2.521670e-01 -> Transition dipole moment: 0 -> 10 2.646808e-02 -4.561649e-03 5.103635e-03 2.733889e-02 6.727516e-02 -1.159456e-02 1.297215e-02 6.948854e-02 -> Transition dipole moment: 0 -> 11 9.421606e-04 -4.443669e-03 2.242223e-03 5.065711e-03 2.394734e-03 -1.129468e-02 5.699165e-03 1.287575e-02 -> Transition dipole moment: 0 -> 12 3.877540e-03 3.755723e-03 -6.201086e-03 8.221572e-03 9.855726e-03 9.546098e-03 -1.576159e-02 2.089716e-02 -> Transition dipole moment: 0 -> 13 -1.814548e-02 -7.123109e-03 -2.465906e-02 3.143353e-02 -4.612122e-02 -1.810514e-02 -6.267710e-02 7.989607e-02 -> Transition dipole moment: 0 -> 14 -1.534866e-02 7.866776e-01 -1.293127e-01 7.973826e-01 -3.901241e-02 1.999535e+00 -3.286801e-01 2.026745e+00 -> Transition dipole moment: 0 -> 15 -1.774985e-02 1.150922e-01 -2.238730e-02 1.185853e-01 -4.511562e-02 2.925353e-01 -5.690285e-02 3.014138e-01 -> Transition dipole moment: 0 -> 16 1.460265e-02 1.873792e-02 7.893409e-02 8.243142e-02 3.711624e-02 4.762706e-02 2.006305e-01 2.095198e-01 -> Transition dipole moment: 0 -> 17 -2.240571e-01 1.491221e-01 1.336061e-01 3.004822e-01 -5.694965e-01 3.790306e-01 3.395928e-01 7.637497e-01 -> Transition dipole moment: 0 -> 18 2.273817e-02 -1.575031e-03 2.039250e-02 3.058365e-02 5.779469e-02 -4.003330e-03 5.183258e-02 7.773589e-02 -> Transition dipole moment: 0 -> 19 1.461898e-02 -3.227317e-04 1.673665e-02 2.222463e-02 3.715775e-02 -8.203023e-04 4.254034e-02 5.648939e-02 -> Transition dipole moment: 0 -> 20 3.631917e-02 -1.344088e-02 8.090484e-02 8.969578e-02 9.231413e-02 -3.416333e-02 2.056396e-01 2.279840e-01 -> Transition dipole moment: 0 -> 21 -1.821638e-02 -8.113704e-02 2.136087e-01 2.292242e-01 -4.630142e-02 -2.062298e-01 5.429392e-01 5.826298e-01 -> Transition dipole moment: 0 -> 22 4.169942e-01 -2.558096e-02 -3.308950e-03 4.177912e-01 1.059894e+00 -6.502034e-02 -8.410513e-03 1.061920e+00 -> Transition dipole moment: 0 -> 23 -5.233213e-02 7.194177e-02 3.678302e-02 9.626661e-02 -1.330150e-01 1.828578e-01 9.349313e-02 2.446854e-01 -> Transition dipole moment: 0 -> 24 -1.908580e-03 -8.118955e-03 4.958963e-02 5.028609e-02 -4.851127e-03 -2.063633e-02 1.260443e-01 1.278145e-01 -> Transition dipole moment: 0 -> 25 3.028416e-01 -4.895257e-02 -1.541628e-04 3.067725e-01 7.697466e-01 -1.244251e-01 -3.918428e-04 7.797382e-01 -> Transition dipole moment: 0 -> 26 -5.742362e-02 -1.058219e-02 -3.607116e-03 5.850185e-02 -1.459563e-01 -2.689724e-02 -9.168377e-03 1.486969e-01 -> Transition dipole moment: 0 -> 27 2.139917e-02 -1.403912e-02 -8.447698e-02 8.826880e-02 5.439127e-02 -3.568388e-02 -2.147191e-01 2.243570e-01 -> Transition dipole moment: 0 -> 28 2.492634e-02 1.478384e-03 -8.248992e-03 2.629741e-02 6.335644e-02 3.757678e-03 -2.096685e-02 6.684136e-02 -> Transition dipole moment: 0 -> 29 3.161290e-02 8.494376e-03 2.386345e-02 4.050919e-02 8.035199e-02 2.159055e-02 6.065486e-02 1.029641e-01 -> Transition dipole moment: 0 -> 30 3.328599e-01 1.840009e-04 1.212251e-02 3.330806e-01 8.460456e-01 4.676838e-04 3.081234e-02 8.466067e-01 -> Transition dipole moment: 0 -> 31 -2.684285e-02 5.365282e-02 -3.995767e-02 7.208175e-02 -6.822774e-02 1.363719e-01 -1.015623e-01 1.832136e-01 -> Transition dipole moment: 0 -> 32 -7.473691e-02 3.360239e-02 6.772862e-02 1.063104e-01 -1.899623e-01 8.540878e-02 1.721490e-01 2.702140e-01 -> Transition dipole moment: 0 -> 33 5.986330e-02 -9.581433e-03 8.061989e-02 1.008711e-01 1.521574e-01 -2.435358e-02 2.049154e-01 2.563889e-01 -> Transition dipole moment: 0 -> 34 1.454331e-02 6.218190e-03 1.217304e-01 1.227537e-01 3.696542e-02 1.580506e-02 3.094079e-01 3.120088e-01 -> Transition dipole moment: 0 -> 35 2.385146e-02 4.176105e-02 8.110962e-03 4.877156e-02 6.062438e-02 1.061460e-01 2.061601e-02 1.239650e-01 -> Transition dipole moment: 0 -> 36 -2.715108e-02 -9.774647e-03 1.303403e-02 3.166403e-02 -6.901116e-02 -2.484468e-02 3.312921e-02 8.048195e-02 -> Transition dipole moment: 0 -> 37 6.402935e-02 2.912085e-02 -2.934963e-03 7.040167e-02 1.627464e-01 7.401783e-02 -7.459932e-03 1.789432e-01 -> Transition dipole moment: 0 -> 38 -7.098367e-03 -5.177001e-04 1.537065e-02 1.693847e-02 -1.804225e-02 -1.315863e-03 3.906830e-02 4.305330e-02 -> Transition dipole moment: 0 -> 39 3.646281e-02 -1.441676e-02 2.440971e-03 3.928534e-02 9.267924e-02 -3.664374e-02 6.204330e-03 9.985339e-02 -> Transition dipole moment: 0 -> 40 -6.434253e-01 -2.616493e-02 -1.593744e-02 6.441543e-01 -1.635424e+00 -6.650463e-02 -4.050895e-02 1.637277e+00 -> Transition dipole moment: 0 -> 41 -1.206406e-02 -1.124701e-02 -1.658645e-01 1.666825e-01 -3.066378e-02 -2.858704e-02 -4.215856e-01 4.236648e-01 -> Transition dipole moment: 0 -> 42 2.293068e-01 -1.492020e-01 -1.274100e-01 3.017882e-01 5.828399e-01 -3.792337e-01 -3.238439e-01 7.670693e-01 -> Transition dipole moment: 0 -> 43 3.880938e-01 -1.247108e-02 2.143457e-02 3.888853e-01 9.864362e-01 -3.169833e-02 5.448125e-02 9.884479e-01 -> Transition dipole moment: 0 -> 44 -1.305897e-02 1.110268e-01 -1.001914e-01 1.501193e-01 -3.319261e-02 2.822021e-01 -2.546612e-01 3.815653e-01 -> Transition dipole moment: 0 -> 45 -1.198843e-02 1.076707e-01 1.159765e-01 1.587049e-01 -3.047156e-02 2.736718e-01 2.947829e-01 4.033878e-01 -> Transition dipole moment: 0 -> 46 -4.736339e-02 9.264635e-02 5.010742e-01 5.117636e-01 -1.203858e-01 2.354836e-01 1.273604e+00 1.300774e+00 -> Transition dipole moment: 0 -> 47 -4.369557e-01 -2.979364e-02 -1.727731e-02 4.383109e-01 -1.110631e+00 -7.572789e-02 -4.391454e-02 1.114075e+00 -> Transition dipole moment: 0 -> 48 3.949236e-02 -1.340676e-02 -1.320240e-01 1.384548e-01 1.003796e-01 -3.407660e-02 -3.355717e-01 3.519171e-01 -> Transition dipole moment: 0 -> 49 1.035908e-01 -1.398526e-01 -8.932877e-02 1.956258e-01 2.633016e-01 -3.554699e-01 -2.270511e-01 4.972312e-01 +> Transition dipole moment: 0 -> 1 -1.200714e-02 3.166038e-04 -5.972860e-05 1.201147e-02 -3.051912e-02 8.047268e-04 -1.518150e-04 3.053011e-02 +> Transition dipole moment: 0 -> 2 -8.559310e-02 2.039932e-03 -2.513038e-04 8.561778e-02 -2.175560e-01 5.184990e-03 -6.387507e-04 2.176187e-01 +> Transition dipole moment: 0 -> 3 -2.766223e-02 8.627823e-05 -4.619823e-03 2.804548e-02 -7.031038e-02 2.192974e-04 -1.174242e-02 7.128452e-02 +> Transition dipole moment: 0 -> 4 -1.097751e+00 2.735749e-02 -1.134463e-02 1.098150e+00 -2.790205e+00 6.953582e-02 -2.883519e-02 2.791220e+00 +> Transition dipole moment: 0 -> 5 1.310859e-01 -1.399064e-01 8.277832e-02 2.088290e-01 3.331872e-01 -3.556066e-01 2.104015e-01 5.307905e-01 +> Transition dipole moment: 0 -> 6 5.032521e-02 -9.350467e-02 -1.292391e-01 1.672678e-01 1.279139e-01 -2.376652e-01 -3.284932e-01 4.251523e-01 +> Transition dipole moment: 0 -> 7 -6.424130e-02 1.190523e-03 1.492478e-03 6.426966e-02 -1.632851e-01 3.026007e-03 3.793503e-03 1.633572e-01 +> Transition dipole moment: 0 -> 8 -8.223030e-02 -5.050878e-04 -5.601488e-03 8.242241e-02 -2.090086e-01 -1.283805e-03 -1.423756e-02 2.094969e-01 +> Transition dipole moment: 0 -> 9 2.721425e-02 -4.651383e-03 5.126741e-03 2.808085e-02 6.917173e-02 -1.182264e-02 1.303088e-02 7.137441e-02 +> Transition dipole moment: 0 -> 10 1.241828e-03 -5.001113e-03 4.171158e-03 6.629617e-03 3.156412e-03 -1.271156e-02 1.060203e-02 1.685081e-02 +> Transition dipole moment: 0 -> 11 2.213255e-03 -2.546052e-03 -6.122652e-03 6.990547e-03 5.625533e-03 -6.471419e-03 -1.556223e-02 1.776820e-02 +> Transition dipole moment: 0 -> 12 1.716940e-03 -3.624214e-03 -4.605858e-02 4.623284e-02 4.364027e-03 -9.211835e-03 -1.170693e-01 1.175122e-01 +> Transition dipole moment: 0 -> 13 1.421333e-01 6.729193e-01 -1.168321e-01 6.976188e-01 3.612669e-01 1.710391e+00 -2.969576e-01 1.773171e+00 +> Transition dipole moment: 0 -> 14 -4.981425e-03 4.954855e-02 -1.200879e-02 5.122582e-02 -1.266152e-02 1.259399e-01 -3.052331e-02 1.302031e-01 +> Transition dipole moment: 0 -> 15 -1.597742e-02 1.044420e-01 -1.598024e-02 1.068587e-01 -4.061056e-02 2.654652e-01 -4.061772e-02 2.716077e-01 +> Transition dipole moment: 0 -> 16 -2.194267e-01 1.474070e-01 1.417420e-01 2.999462e-01 -5.577272e-01 3.746713e-01 3.602724e-01 7.623873e-01 +> Transition dipole moment: 0 -> 17 -1.373020e-02 1.940587e-02 3.974638e-02 4.631286e-02 -3.489870e-02 4.932482e-02 1.010252e-01 1.177156e-01 +> Transition dipole moment: 0 -> 18 -8.541901e-04 -8.964665e-03 3.465374e-03 9.649025e-03 -2.171135e-03 -2.278591e-02 8.808103e-03 2.452538e-02 +> Transition dipole moment: 0 -> 19 -1.101481e-02 1.692291e-02 -4.450924e-03 2.067660e-02 -2.799686e-02 4.301376e-02 -1.131312e-02 5.255468e-02 +> Transition dipole moment: 0 -> 20 1.327360e-02 5.074347e-03 1.824120e-02 2.312313e-02 3.373814e-02 1.289771e-02 4.636453e-02 5.877314e-02 +> Transition dipole moment: 0 -> 21 7.279124e-03 -8.383831e-02 2.492984e-01 2.631189e-01 1.850169e-02 -2.130958e-01 6.336535e-01 6.687816e-01 +> Transition dipole moment: 0 -> 22 4.265132e-01 -2.634259e-02 3.568694e-02 4.288135e-01 1.084089e+00 -6.695620e-02 9.070718e-02 1.089935e+00 +> Transition dipole moment: 0 -> 23 -4.711611e-02 -2.382577e-03 1.091462e-01 1.189054e-01 -1.197572e-01 -6.055908e-03 2.774221e-01 3.022275e-01 +> Transition dipole moment: 0 -> 24 -5.287386e-02 7.173322e-02 4.458733e-02 9.964602e-02 -1.343920e-01 1.823277e-01 1.133297e-01 2.532750e-01 +> Transition dipole moment: 0 -> 25 -5.561591e-02 -1.796878e-03 -1.620015e-02 5.795518e-02 -1.413616e-01 -4.567209e-03 -4.117667e-02 1.473074e-01 +> Transition dipole moment: 0 -> 26 3.030328e-01 -4.848869e-02 -1.736672e-04 3.068877e-01 7.702328e-01 -1.232460e-01 -4.414181e-04 7.800310e-01 +> Transition dipole moment: 0 -> 27 -5.732421e-02 -1.056791e-02 -3.790322e-03 5.841328e-02 -1.457036e-01 -2.686094e-02 -9.634040e-03 1.484718e-01 +> Transition dipole moment: 0 -> 28 2.169526e-02 -1.414029e-02 -8.436752e-02 8.825254e-02 5.514385e-02 -3.594103e-02 -2.144409e-01 2.243156e-01 +> Transition dipole moment: 0 -> 29 2.172894e-02 1.223962e-03 -1.100423e-02 2.438725e-02 5.522947e-02 3.111002e-03 -2.796998e-02 6.198622e-02 +> Transition dipole moment: 0 -> 30 3.166471e-02 8.599323e-03 2.248102e-02 3.977435e-02 8.048369e-02 2.185730e-02 5.714108e-02 1.010963e-01 +> Transition dipole moment: 0 -> 31 3.328608e-01 1.789282e-04 1.208541e-02 3.330802e-01 8.460479e-01 4.547903e-04 3.071807e-02 8.466055e-01 +> Transition dipole moment: 0 -> 32 -2.458673e-02 5.372509e-02 -3.993581e-02 7.131452e-02 -6.249324e-02 1.365556e-01 -1.015067e-01 1.812635e-01 +> Transition dipole moment: 0 -> 33 -7.451170e-02 3.326608e-02 6.990798e-02 1.074512e-01 -1.893899e-01 8.455395e-02 1.776884e-01 2.731137e-01 +> Transition dipole moment: 0 -> 34 1.454598e-02 6.216918e-03 1.217343e-01 1.227578e-01 3.697221e-02 1.580183e-02 3.094178e-01 3.120192e-01 +> Transition dipole moment: 0 -> 35 2.385017e-02 4.175860e-02 8.100839e-03 4.876715e-02 6.062110e-02 1.061398e-01 2.059028e-02 1.239538e-01 +> Transition dipole moment: 0 -> 36 -2.711907e-02 -9.792680e-03 1.310970e-02 3.167341e-02 -6.892981e-02 -2.489051e-02 3.332154e-02 8.050578e-02 +> Transition dipole moment: 0 -> 37 6.399381e-02 2.911628e-02 -2.958363e-03 7.036844e-02 1.626561e-01 7.400623e-02 -7.519411e-03 1.788588e-01 +> Transition dipole moment: 0 -> 38 -6.913759e-03 -5.170018e-04 1.564571e-02 1.711302e-02 -1.757303e-02 -1.314088e-03 3.976743e-02 4.349697e-02 +> Transition dipole moment: 0 -> 39 3.645328e-02 -1.441891e-02 2.420786e-03 3.927604e-02 9.265502e-02 -3.664923e-02 6.153025e-03 9.982975e-02 +> Transition dipole moment: 0 -> 40 -6.434253e-01 -2.616913e-02 -1.592914e-02 6.441542e-01 -1.635424e+00 -6.651531e-02 -4.048784e-02 1.637277e+00 +> Transition dipole moment: 0 -> 41 -1.200121e-02 -1.147101e-02 -1.657726e-01 1.666018e-01 -3.050403e-02 -2.915640e-02 -4.213519e-01 4.234596e-01 +> Transition dipole moment: 0 -> 42 2.293322e-01 -1.492877e-01 -1.273742e-01 3.018349e-01 5.829045e-01 -3.794515e-01 -3.237531e-01 7.671879e-01 +> Transition dipole moment: 0 -> 43 3.880953e-01 -1.247294e-02 2.141864e-02 3.888860e-01 9.864401e-01 -3.170305e-02 5.444077e-02 9.884498e-01 +> Transition dipole moment: 0 -> 44 -1.305396e-02 1.110183e-01 -1.002028e-01 1.501202e-01 -3.317986e-02 2.821804e-01 -2.546903e-01 3.815676e-01 +> Transition dipole moment: 0 -> 45 -1.199186e-02 1.076763e-01 1.159714e-01 1.587053e-01 -3.048026e-02 2.736859e-01 2.947700e-01 4.033887e-01 +> Transition dipole moment: 0 -> 46 -4.733025e-02 9.260858e-02 5.010827e-01 5.117620e-01 -1.203015e-01 2.353876e-01 1.273625e+00 1.300770e+00 +> Transition dipole moment: 0 -> 47 -4.369553e-01 -2.979710e-02 -1.727019e-02 4.383105e-01 -1.110630e+00 -7.573670e-02 -4.389646e-02 1.114074e+00 +> Transition dipole moment: 0 -> 48 3.953597e-02 -1.351097e-02 -1.320065e-01 1.384607e-01 1.004904e-01 -3.434148e-02 -3.355271e-01 3.519320e-01 +> Transition dipole moment: 0 -> 49 1.036153e-01 -1.400001e-01 -8.922844e-02 1.956984e-01 2.633640e-01 -3.558447e-01 -2.267961e-01 4.974159e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 @@ -106305,7 +105893,7 @@ < Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 -> Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985688e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 +> Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01 @@ -106373,7 +105961,7 @@ < Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11) < Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12) < Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13) -> Excitation energies: 1 -5.065799e-02 -1.378485e+00 1.361640e-03 (6 -> 7) +> Excitation energies: 1 -5.065799e-02 -1.378485e+00 1.361641e-03 (6 -> 7) > Excitation energies: 2 -3.490301e-02 -9.497667e-01 8.920735e-02 (6 -> 7) > Excitation energies: 3 -1.852973e-02 -5.042237e-01 2.706355e-02 (6 -> 7) > Excitation energies: 4 2.351832e-02 6.399711e-01 9.719450e-01 (6 -> 7) @@ -106386,13 +105974,13 @@ > Excitation energies: 11 1.891609e-01 5.147371e+00 4.945014e-02 (6 -> 9) > Excitation energies: 12 2.034443e-01 5.536045e+00 1.874060e-01 (6 -> 10) > Excitation energies: 13 2.566807e-01 6.984693e+00 9.203241e-01 (5 -> 11) -> Excitation energies: 14 2.745875e-01 7.471966e+00 4.612332e-02 (5 -> 11) +> Excitation energies: 14 2.745875e-01 7.471966e+00 4.612333e-02 (5 -> 11) > Excitation energies: 15 2.759204e-01 7.508236e+00 1.282117e-01 (5 -> 11) > Excitation energies: 16 2.981477e-01 8.113078e+00 1.090257e-01 (5 -> 12) > Excitation energies: 17 2.994960e-01 8.149766e+00 2.590706e-01 (5 -> 13) -> Excitation energies: 18 2.996983e-01 8.155271e+00 7.945985e-02 (5 -> 12) +> Excitation energies: 18 2.996983e-01 8.155271e+00 7.945984e-02 (5 -> 12) > Excitation energies: 19 3.006229e-01 8.180432e+00 5.790070e-01 (5 -> 13) -> Excitation energies: 20 3.011638e-01 8.195151e+00 2.470127e-01 (5 -> 12) +> Excitation energies: 20 3.011638e-01 8.195151e+00 2.470129e-01 (5 -> 12) > Excitation energies: 21 3.017987e-01 8.212426e+00 8.399658e-01 (5 -> 12) > Excitation energies: 22 3.404482e-01 9.264142e+00 5.410217e-01 (6 -> 11) > Excitation energies: 23 3.456700e-01 9.406236e+00 9.205185e-01 (6 -> 12) @@ -106406,10 +105994,10 @@ > Excitation energies: 31 5.577022e-01 1.517597e+01 9.137967e-01 (4 -> 11) > Excitation energies: 32 5.876800e-01 1.599171e+01 9.078546e-01 (4 -> 12) > Excitation energies: 33 6.046750e-01 1.645418e+01 9.188795e-01 (4 -> 13) -> Excitation energies: 34 6.983731e-01 1.900385e+01 9.082813e-01 (2 -> 11) -> Excitation energies: 35 7.019138e-01 1.910020e+01 9.048663e-01 (3 -> 11) -> Excitation energies: 36 7.591313e-01 2.065718e+01 7.810624e-01 (2 -> 12) -> Excitation energies: 37 7.609889e-01 2.070773e+01 -7.769648e-01 (3 -> 12) +> Excitation energies: 34 6.983731e-01 1.900385e+01 9.082812e-01 (2 -> 11) +> Excitation energies: 35 7.019138e-01 1.910020e+01 9.048662e-01 (3 -> 11) +> Excitation energies: 36 7.591313e-01 2.065718e+01 7.810623e-01 (2 -> 12) +> Excitation energies: 37 7.609889e-01 2.070773e+01 -7.769647e-01 (3 -> 12) > Excitation energies: 38 7.759321e-01 2.111436e+01 9.059797e-01 (2 -> 13) > Excitation energies: 39 7.797695e-01 2.121878e+01 9.019571e-01 (3 -> 13) > Excitation energies: 40 8.687389e-01 2.363978e+01 9.345026e-01 (1 -> 11) @@ -106474,54 +106062,54 @@ < Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01 > Total dipole moment: 0 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 > Total dipole moment: 1 6.715398e+00 -1.588733e-01 -1.558893e-02 6.717295e+00 1.706884e+01 -4.038157e-01 -3.962311e-02 1.707367e+01 -> Total dipole moment: 2 6.724522e+00 -1.590283e-01 -1.552845e-02 6.726420e+00 1.709203e+01 -4.042097e-01 -3.946940e-02 1.709686e+01 -> Total dipole moment: 3 6.717107e+00 -1.589188e-01 -1.558103e-02 6.719005e+00 1.707319e+01 -4.039314e-01 -3.960303e-02 1.707801e+01 -> Total dipole moment: 4 7.797856e+00 -1.774155e-01 -8.463456e-03 7.799879e+00 1.982018e+01 -4.509453e-01 -2.151196e-02 1.982532e+01 -> Total dipole moment: 5 7.862004e+00 -2.011923e-01 -9.400770e-03 7.864584e+00 1.998323e+01 -5.113799e-01 -2.389438e-02 1.998978e+01 -> Total dipole moment: 6 7.852407e+00 -1.996518e-01 -1.343678e-02 7.854957e+00 1.995883e+01 -5.074643e-01 -3.415289e-02 1.996531e+01 -> Total dipole moment: 7 6.721447e+00 -1.591491e-01 -1.560895e-02 6.723349e+00 1.708422e+01 -4.045167e-01 -3.967400e-02 1.708905e+01 -> Total dipole moment: 8 6.726210e+00 -1.591050e-01 -1.559790e-02 6.728110e+00 1.709632e+01 -4.044047e-01 -3.964590e-02 1.710115e+01 -> Total dipole moment: 9 6.711145e+00 -1.617552e-01 -1.650186e-02 6.713115e+00 1.705803e+01 -4.111407e-01 -4.194356e-02 1.706304e+01 +> Total dipole moment: 2 6.724522e+00 -1.590283e-01 -1.552845e-02 6.726420e+00 1.709203e+01 -4.042097e-01 -3.946939e-02 1.709686e+01 +> Total dipole moment: 3 6.717107e+00 -1.589188e-01 -1.558103e-02 6.719005e+00 1.707319e+01 -4.039314e-01 -3.960302e-02 1.707801e+01 +> Total dipole moment: 4 7.797856e+00 -1.774155e-01 -8.463455e-03 7.799879e+00 1.982018e+01 -4.509453e-01 -2.151196e-02 1.982532e+01 +> Total dipole moment: 5 7.862004e+00 -2.011923e-01 -9.400768e-03 7.864584e+00 1.998323e+01 -5.113799e-01 -2.389437e-02 1.998978e+01 +> Total dipole moment: 6 7.852407e+00 -1.996518e-01 -1.343678e-02 7.854957e+00 1.995883e+01 -5.074643e-01 -3.415288e-02 1.996531e+01 +> Total dipole moment: 7 6.721447e+00 -1.591491e-01 -1.560895e-02 6.723349e+00 1.708422e+01 -4.045167e-01 -3.967399e-02 1.708905e+01 +> Total dipole moment: 8 6.726210e+00 -1.591050e-01 -1.559789e-02 6.728110e+00 1.709632e+01 -4.044047e-01 -3.964590e-02 1.710115e+01 +> Total dipole moment: 9 6.711145e+00 -1.617552e-01 -1.650186e-02 6.713115e+00 1.705803e+01 -4.111407e-01 -4.194355e-02 1.706304e+01 > Total dipole moment: 10 6.718584e+00 -1.589790e-01 -1.557448e-02 6.720483e+00 1.707694e+01 -4.040843e-01 -3.958638e-02 1.708177e+01 > Total dipole moment: 11 6.718227e+00 -1.589366e-01 -1.558463e-02 6.720124e+00 1.707603e+01 -4.039766e-01 -3.961218e-02 1.708086e+01 -> Total dipole moment: 12 6.678941e+00 -1.680454e-01 -1.796213e-02 6.681079e+00 1.697618e+01 -4.271290e-01 -4.565520e-02 1.698161e+01 +> Total dipole moment: 12 6.678941e+00 -1.680454e-01 -1.796213e-02 6.681079e+00 1.697618e+01 -4.271290e-01 -4.565519e-02 1.698161e+01 > Total dipole moment: 13 6.614516e+00 -5.538623e-01 -1.317523e-01 6.638971e+00 1.681243e+01 -1.407778e+00 -3.348810e-01 1.687459e+01 -> Total dipole moment: 14 6.715469e+00 -1.594150e-01 -1.587403e-02 6.717379e+00 1.706902e+01 -4.051927e-01 -4.034777e-02 1.707388e+01 -> Total dipole moment: 15 6.716769e+00 -1.647028e-01 -1.780411e-02 6.718812e+00 1.707233e+01 -4.186329e-01 -4.525353e-02 1.707752e+01 +> Total dipole moment: 14 6.715469e+00 -1.594150e-01 -1.587403e-02 6.717379e+00 1.706902e+01 -4.051927e-01 -4.034776e-02 1.707388e+01 +> Total dipole moment: 15 6.716769e+00 -1.647028e-01 -1.780410e-02 6.718812e+00 1.707233e+01 -4.186329e-01 -4.525353e-02 1.707752e+01 > Total dipole moment: 16 6.720404e+00 -1.587348e-01 -1.518915e-02 6.722296e+00 1.708157e+01 -4.034638e-01 -3.860697e-02 1.708637e+01 -> Total dipole moment: 17 6.704969e+00 -9.526717e-02 -1.874827e-02 6.705672e+00 1.704233e+01 -2.421450e-01 -4.765335e-02 1.704412e+01 +> Total dipole moment: 17 6.704969e+00 -9.526716e-02 -1.874827e-02 6.705672e+00 1.704233e+01 -2.421450e-01 -4.765335e-02 1.704412e+01 > Total dipole moment: 18 6.717734e+00 -1.597056e-01 -1.538891e-02 6.719649e+00 1.707478e+01 -4.059312e-01 -3.911471e-02 1.707965e+01 -> Total dipole moment: 19 6.594978e+00 5.455378e-02 -4.387077e-02 6.595349e+00 1.676277e+01 1.386619e-01 -1.115084e-01 1.676371e+01 -> Total dipole moment: 20 6.714181e+00 -1.771374e-01 -1.534198e-02 6.716535e+00 1.706575e+01 -4.502384e-01 -3.899543e-02 1.707173e+01 -> Total dipole moment: 21 6.855410e+00 -5.187638e-01 2.135918e-02 6.875043e+00 1.742472e+01 -1.318566e+00 5.428964e-02 1.747462e+01 -> Total dipole moment: 22 6.542444e+00 -1.820971e-01 -5.501119e-02 6.545209e+00 1.662924e+01 -4.628447e-01 -1.398245e-01 1.663627e+01 -> Total dipole moment: 23 6.512013e+00 -6.585780e-01 4.052839e-02 6.545355e+00 1.655189e+01 -1.673939e+00 1.030129e-01 1.663664e+01 +> Total dipole moment: 19 6.594978e+00 5.455389e-02 -4.387078e-02 6.595349e+00 1.676276e+01 1.386622e-01 -1.115084e-01 1.676371e+01 +> Total dipole moment: 20 6.714181e+00 -1.771374e-01 -1.534197e-02 6.716535e+00 1.706575e+01 -4.502385e-01 -3.899541e-02 1.707173e+01 +> Total dipole moment: 21 6.855410e+00 -5.187638e-01 2.135916e-02 6.875043e+00 1.742472e+01 -1.318566e+00 5.428959e-02 1.747462e+01 +> Total dipole moment: 22 6.542444e+00 -1.820971e-01 -5.501118e-02 6.545209e+00 1.662924e+01 -4.628447e-01 -1.398245e-01 1.663627e+01 +> Total dipole moment: 23 6.512013e+00 -6.585780e-01 4.052836e-02 6.545355e+00 1.655189e+01 -1.673939e+00 1.030128e-01 1.663664e+01 > Total dipole moment: 24 6.710162e+00 -1.610401e-01 -1.618743e-02 6.712114e+00 1.705553e+01 -4.093232e-01 -4.114434e-02 1.706050e+01 -> Total dipole moment: 25 6.433711e+00 7.681683e-01 -5.311988e-03 6.479410e+00 1.635287e+01 1.952490e+00 -1.350173e-02 1.646902e+01 -> Total dipole moment: 26 6.452993e+00 -2.069756e-01 -6.546146e-02 6.456643e+00 1.640188e+01 -5.260797e-01 -1.663865e-01 1.641115e+01 -> Total dipole moment: 27 6.626328e+00 -1.991653e-01 -2.880309e-02 6.629383e+00 1.684245e+01 -5.062279e-01 -7.321016e-02 1.685021e+01 +> Total dipole moment: 25 6.433711e+00 7.681683e-01 -5.311992e-03 6.479410e+00 1.635287e+01 1.952490e+00 -1.350174e-02 1.646902e+01 +> Total dipole moment: 26 6.452993e+00 -2.069756e-01 -6.546145e-02 6.456643e+00 1.640188e+01 -5.260797e-01 -1.663864e-01 1.641115e+01 +> Total dipole moment: 27 6.626328e+00 -1.991653e-01 -2.880308e-02 6.629383e+00 1.684245e+01 -5.062279e-01 -7.321014e-02 1.685021e+01 > Total dipole moment: 28 6.654201e+00 -1.863989e-01 -1.498796e-02 6.656828e+00 1.691330e+01 -4.737789e-01 -3.809561e-02 1.691997e+01 -> Total dipole moment: 29 6.693972e+00 -1.681399e-01 -1.830350e-02 6.696108e+00 1.701438e+01 -4.273691e-01 -4.652286e-02 1.701981e+01 -> Total dipole moment: 30 6.708069e+00 -1.627749e-01 -1.548184e-02 6.710061e+00 1.705021e+01 -4.137327e-01 -3.935093e-02 1.705528e+01 -> Total dipole moment: 31 5.733885e+00 -5.356905e-01 -1.331256e-01 5.760393e+00 1.457409e+01 -1.361590e+00 -3.383715e-01 1.464146e+01 -> Total dipole moment: 32 6.076966e+00 -6.079353e-01 3.287153e-02 6.107387e+00 1.544611e+01 -1.545218e+00 8.355111e-02 1.552343e+01 -> Total dipole moment: 33 5.896660e+00 7.690692e-01 -1.099501e-02 5.946611e+00 1.498782e+01 1.954779e+00 -2.794653e-02 1.511478e+01 -> Total dipole moment: 34 5.357940e+00 -6.328455e-01 -1.512113e-01 5.397303e+00 1.361853e+01 -1.608533e+00 -3.843408e-01 1.371858e+01 -> Total dipole moment: 35 5.361735e+00 -6.285081e-01 -1.511100e-01 5.400561e+00 1.362817e+01 -1.597508e+00 -3.840835e-01 1.372686e+01 -> Total dipole moment: 36 5.772559e+00 -6.483856e-01 4.250092e-02 5.809014e+00 1.467238e+01 -1.648032e+00 1.080266e-01 1.476504e+01 -> Total dipole moment: 37 5.779517e+00 -6.488952e-01 4.289688e-02 5.815989e+00 1.469007e+01 -1.649327e+00 1.090330e-01 1.478277e+01 -> Total dipole moment: 38 5.614631e+00 8.687443e-01 -3.630900e-03 5.681444e+00 1.427097e+01 2.208128e+00 -9.228830e-03 1.444079e+01 -> Total dipole moment: 39 5.619664e+00 8.736983e-01 -3.270885e-03 5.687177e+00 1.428376e+01 2.220720e+00 -8.313762e-03 1.445536e+01 -> Total dipole moment: 40 6.058674e+00 -5.830167e-01 -1.385481e-01 6.088237e+00 1.539962e+01 -1.481881e+00 -3.521543e-01 1.547476e+01 -> Total dipole moment: 41 6.387673e+00 -6.385709e-01 3.849218e-02 6.419628e+00 1.623585e+01 -1.623086e+00 9.783738e-02 1.631707e+01 -> Total dipole moment: 42 6.244110e+00 7.546091e-01 -1.001074e-02 6.289550e+00 1.587095e+01 1.918025e+00 -2.544477e-02 1.598645e+01 -> Total dipole moment: 43 7.386675e+00 -1.599105e-01 -1.604171e-02 7.388423e+00 1.877506e+01 -4.064520e-01 -4.077396e-02 1.877950e+01 +> Total dipole moment: 29 6.693972e+00 -1.681399e-01 -1.830349e-02 6.696108e+00 1.701438e+01 -4.273691e-01 -4.652285e-02 1.701981e+01 +> Total dipole moment: 30 6.708069e+00 -1.627749e-01 -1.548184e-02 6.710061e+00 1.705021e+01 -4.137327e-01 -3.935092e-02 1.705528e+01 +> Total dipole moment: 31 5.733885e+00 -5.356906e-01 -1.331255e-01 5.760393e+00 1.457409e+01 -1.361590e+00 -3.383714e-01 1.464146e+01 +> Total dipole moment: 32 6.076966e+00 -6.079354e-01 3.287150e-02 6.107387e+00 1.544611e+01 -1.545218e+00 8.355103e-02 1.552343e+01 +> Total dipole moment: 33 5.896660e+00 7.690692e-01 -1.099501e-02 5.946611e+00 1.498782e+01 1.954779e+00 -2.794654e-02 1.511478e+01 +> Total dipole moment: 34 5.357940e+00 -6.328455e-01 -1.512112e-01 5.397303e+00 1.361853e+01 -1.608533e+00 -3.843407e-01 1.371858e+01 +> Total dipole moment: 35 5.361735e+00 -6.285081e-01 -1.511100e-01 5.400561e+00 1.362817e+01 -1.597509e+00 -3.840834e-01 1.372686e+01 +> Total dipole moment: 36 5.772559e+00 -6.483856e-01 4.250089e-02 5.809014e+00 1.467238e+01 -1.648032e+00 1.080265e-01 1.476504e+01 +> Total dipole moment: 37 5.779517e+00 -6.488952e-01 4.289684e-02 5.815989e+00 1.469007e+01 -1.649327e+00 1.090329e-01 1.478277e+01 +> Total dipole moment: 38 5.614631e+00 8.687444e-01 -3.630906e-03 5.681444e+00 1.427097e+01 2.208128e+00 -9.228844e-03 1.444079e+01 +> Total dipole moment: 39 5.619664e+00 8.736983e-01 -3.270890e-03 5.687177e+00 1.428376e+01 2.220720e+00 -8.313775e-03 1.445536e+01 +> Total dipole moment: 40 6.058674e+00 -5.830167e-01 -1.385481e-01 6.088237e+00 1.539962e+01 -1.481881e+00 -3.521542e-01 1.547476e+01 +> Total dipole moment: 41 6.387673e+00 -6.385709e-01 3.849214e-02 6.419628e+00 1.623585e+01 -1.623086e+00 9.783729e-02 1.631707e+01 +> Total dipole moment: 42 6.244110e+00 7.546091e-01 -1.001075e-02 6.289550e+00 1.587095e+01 1.918025e+00 -2.544478e-02 1.598645e+01 +> Total dipole moment: 43 7.386675e+00 -1.599105e-01 -1.604170e-02 7.388423e+00 1.877506e+01 -4.064520e-01 -4.077395e-02 1.877950e+01 > Total dipole moment: 44 7.450953e+00 -1.754291e-01 -1.232140e-02 7.453028e+00 1.893844e+01 -4.458965e-01 -3.131788e-02 1.894371e+01 -> Total dipole moment: 45 7.447903e+00 -1.738153e-01 -1.660533e-02 7.449950e+00 1.893069e+01 -4.417944e-01 -4.220654e-02 1.893589e+01 -> Total dipole moment: 46 5.313158e+00 -3.238130e-01 -9.191658e-02 5.323810e+00 1.350470e+01 -8.230506e-01 -2.336287e-01 1.353178e+01 +> Total dipole moment: 45 7.447903e+00 -1.738153e-01 -1.660532e-02 7.449950e+00 1.893069e+01 -4.417944e-01 -4.220653e-02 1.893589e+01 +> Total dipole moment: 46 5.313158e+00 -3.238130e-01 -9.191656e-02 5.323810e+00 1.350470e+01 -8.230507e-01 -2.336286e-01 1.353178e+01 > Total dipole moment: 47 5.706988e+00 -6.399029e-01 -1.523032e-01 5.744770e+00 1.450572e+01 -1.626471e+00 -3.871162e-01 1.460175e+01 -> Total dipole moment: 48 6.121626e+00 -6.613731e-01 4.143566e-02 6.157388e+00 1.555962e+01 -1.681043e+00 1.053190e-01 1.565052e+01 -> Total dipole moment: 49 5.965066e+00 8.567221e-01 -5.230448e-03 6.026277e+00 1.516169e+01 2.177571e+00 -1.329448e-02 1.531727e+01 +> Total dipole moment: 48 6.121626e+00 -6.613731e-01 4.143562e-02 6.157389e+00 1.555962e+01 -1.681043e+00 1.053189e-01 1.565052e+01 +> Total dipole moment: 49 5.965066e+00 8.567221e-01 -5.230454e-03 6.026277e+00 1.516169e+01 2.177571e+00 -1.329449e-02 1.531727e+01 < Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 < Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01 < Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01 @@ -106572,56 +106160,56 @@ < Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01 < Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 < Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 -> Electronic dipole moment: 0 6.749046e+00 -1.523063e-01 5.985688e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 -> Electronic dipole moment: 1 6.749048e+00 -1.523063e-01 5.985702e-03 6.750769e+00 1.715437e+01 -3.871241e-01 1.521414e-02 1.715875e+01 -> Electronic dipole moment: 2 6.758172e+00 -1.524613e-01 6.046178e-03 6.759894e+00 1.717756e+01 -3.875181e-01 1.536785e-02 1.718194e+01 -> Electronic dipole moment: 3 6.750758e+00 -1.523518e-01 5.993603e-03 6.752479e+00 1.715872e+01 -3.872398e-01 1.523422e-02 1.716309e+01 +> Electronic dipole moment: 0 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 +> Electronic dipole moment: 1 6.749048e+00 -1.523063e-01 5.985704e-03 6.750769e+00 1.715437e+01 -3.871241e-01 1.521414e-02 1.715875e+01 +> Electronic dipole moment: 2 6.758172e+00 -1.524613e-01 6.046179e-03 6.759894e+00 1.717756e+01 -3.875181e-01 1.536786e-02 1.718194e+01 +> Electronic dipole moment: 3 6.750758e+00 -1.523518e-01 5.993604e-03 6.752479e+00 1.715872e+01 -3.872398e-01 1.523423e-02 1.716309e+01 > Electronic dipole moment: 4 7.831506e+00 -1.708485e-01 1.311117e-02 7.833381e+00 1.990571e+01 -4.342537e-01 3.332529e-02 1.991047e+01 -> Electronic dipole moment: 5 7.895655e+00 -1.946253e-01 1.217386e-02 7.898062e+00 2.006876e+01 -4.946883e-01 3.094287e-02 2.007488e+01 -> Electronic dipole moment: 6 7.886058e+00 -1.930848e-01 8.137852e-03 7.888425e+00 2.004436e+01 -4.907727e-01 2.068436e-02 2.005038e+01 -> Electronic dipole moment: 7 6.755097e+00 -1.525821e-01 5.965681e-03 6.756823e+00 1.716975e+01 -3.878251e-01 1.516325e-02 1.717413e+01 -> Electronic dipole moment: 8 6.759860e+00 -1.525380e-01 5.976734e-03 6.761584e+00 1.718185e+01 -3.877131e-01 1.519135e-02 1.718623e+01 -> Electronic dipole moment: 9 6.744795e+00 -1.551882e-01 5.072768e-03 6.746582e+00 1.714356e+01 -3.944492e-01 1.289369e-02 1.714811e+01 -> Electronic dipole moment: 10 6.752234e+00 -1.524120e-01 6.000152e-03 6.753957e+00 1.716247e+01 -3.873927e-01 1.525087e-02 1.716685e+01 -> Electronic dipole moment: 11 6.751877e+00 -1.523696e-01 5.990002e-03 6.753598e+00 1.716156e+01 -3.872850e-01 1.522507e-02 1.716594e+01 -> Electronic dipole moment: 12 6.712591e+00 -1.614785e-01 3.612497e-03 6.714534e+00 1.706171e+01 -4.104374e-01 9.182055e-03 1.706665e+01 -> Electronic dipole moment: 13 6.648166e+00 -5.472953e-01 -1.101777e-01 6.671565e+00 1.689796e+01 -1.391086e+00 -2.800438e-01 1.695743e+01 -> Electronic dipole moment: 14 6.749119e+00 -1.528480e-01 5.700600e-03 6.750852e+00 1.715455e+01 -3.885011e-01 1.448948e-02 1.715896e+01 -> Electronic dipole moment: 15 6.750419e+00 -1.581359e-01 3.770524e-03 6.752273e+00 1.715786e+01 -4.019413e-01 9.583718e-03 1.716257e+01 +> Electronic dipole moment: 5 7.895655e+00 -1.946253e-01 1.217386e-02 7.898062e+00 2.006876e+01 -4.946883e-01 3.094288e-02 2.007488e+01 +> Electronic dipole moment: 6 7.886058e+00 -1.930848e-01 8.137854e-03 7.888425e+00 2.004436e+01 -4.907727e-01 2.068437e-02 2.005038e+01 +> Electronic dipole moment: 7 6.755097e+00 -1.525821e-01 5.965683e-03 6.756823e+00 1.716975e+01 -3.878251e-01 1.516326e-02 1.717413e+01 +> Electronic dipole moment: 8 6.759860e+00 -1.525380e-01 5.976736e-03 6.761584e+00 1.718185e+01 -3.877131e-01 1.519135e-02 1.718623e+01 +> Electronic dipole moment: 9 6.744795e+00 -1.551882e-01 5.072769e-03 6.746582e+00 1.714356e+01 -3.944492e-01 1.289370e-02 1.714811e+01 +> Electronic dipole moment: 10 6.752234e+00 -1.524120e-01 6.000153e-03 6.753957e+00 1.716247e+01 -3.873927e-01 1.525087e-02 1.716685e+01 +> Electronic dipole moment: 11 6.751877e+00 -1.523696e-01 5.990003e-03 6.753598e+00 1.716156e+01 -3.872850e-01 1.522507e-02 1.716594e+01 +> Electronic dipole moment: 12 6.712591e+00 -1.614785e-01 3.612499e-03 6.714534e+00 1.706171e+01 -4.104374e-01 9.182059e-03 1.706665e+01 +> Electronic dipole moment: 13 6.648166e+00 -5.472953e-01 -1.101776e-01 6.671565e+00 1.689796e+01 -1.391086e+00 -2.800437e-01 1.695743e+01 +> Electronic dipole moment: 14 6.749119e+00 -1.528480e-01 5.700601e-03 6.750852e+00 1.715455e+01 -3.885011e-01 1.448949e-02 1.715896e+01 +> Electronic dipole moment: 15 6.750419e+00 -1.581358e-01 3.770526e-03 6.752273e+00 1.715786e+01 -4.019413e-01 9.583723e-03 1.716257e+01 > Electronic dipole moment: 16 6.754054e+00 -1.521678e-01 6.385482e-03 6.755771e+00 1.716710e+01 -3.867722e-01 1.623028e-02 1.717146e+01 -> Electronic dipole moment: 17 6.738619e+00 -8.870019e-02 2.826362e-03 6.739204e+00 1.712787e+01 -2.254534e-01 7.183896e-03 1.712935e+01 -> Electronic dipole moment: 18 6.751384e+00 -1.531386e-01 6.185721e-03 6.753123e+00 1.716031e+01 -3.892396e-01 1.572254e-02 1.716473e+01 -> Electronic dipole moment: 19 6.628628e+00 6.112075e-02 -2.229614e-02 6.628947e+00 1.684830e+01 1.553535e-01 -5.667115e-02 1.684911e+01 -> Electronic dipole moment: 20 6.747831e+00 -1.705704e-01 6.232650e-03 6.749990e+00 1.715128e+01 -4.335468e-01 1.584182e-02 1.715677e+01 -> Electronic dipole moment: 21 6.889060e+00 -5.121968e-01 4.293381e-02 6.908208e+00 1.751025e+01 -1.301875e+00 1.091269e-01 1.755892e+01 -> Electronic dipole moment: 22 6.576094e+00 -1.755301e-01 -3.343656e-02 6.578521e+00 1.671477e+01 -4.461531e-01 -8.498727e-02 1.672094e+01 -> Electronic dipole moment: 23 6.545663e+00 -6.520110e-01 6.210302e-02 6.578349e+00 1.663742e+01 -1.657247e+00 1.578502e-01 1.672050e+01 -> Electronic dipole moment: 24 6.743813e+00 -1.544731e-01 5.387202e-03 6.745584e+00 1.714107e+01 -3.926316e-01 1.369291e-02 1.714557e+01 -> Electronic dipole moment: 25 6.467361e+00 7.747353e-01 1.626264e-02 6.513620e+00 1.643840e+01 1.969181e+00 4.133552e-02 1.655597e+01 -> Electronic dipole moment: 26 6.486643e+00 -2.004086e-01 -4.388683e-02 6.489887e+00 1.648741e+01 -5.093881e-01 -1.115492e-01 1.649565e+01 -> Electronic dipole moment: 27 6.659978e+00 -1.925983e-01 -7.228456e-03 6.662766e+00 1.692798e+01 -4.895363e-01 -1.837291e-02 1.693507e+01 +> Electronic dipole moment: 17 6.738619e+00 -8.870018e-02 2.826363e-03 6.739204e+00 1.712786e+01 -2.254534e-01 7.183899e-03 1.712935e+01 +> Electronic dipole moment: 18 6.751384e+00 -1.531386e-01 6.185722e-03 6.753123e+00 1.716031e+01 -3.892396e-01 1.572254e-02 1.716473e+01 +> Electronic dipole moment: 19 6.628628e+00 6.112086e-02 -2.229615e-02 6.628947e+00 1.684830e+01 1.553538e-01 -5.667117e-02 1.684911e+01 +> Electronic dipole moment: 20 6.747831e+00 -1.705705e-01 6.232658e-03 6.749990e+00 1.715128e+01 -4.335469e-01 1.584184e-02 1.715677e+01 +> Electronic dipole moment: 21 6.889060e+00 -5.121969e-01 4.293379e-02 6.908208e+00 1.751025e+01 -1.301875e+00 1.091268e-01 1.755892e+01 +> Electronic dipole moment: 22 6.576094e+00 -1.755301e-01 -3.343655e-02 6.578521e+00 1.671477e+01 -4.461531e-01 -8.498725e-02 1.672094e+01 +> Electronic dipole moment: 23 6.545663e+00 -6.520110e-01 6.210299e-02 6.578349e+00 1.663742e+01 -1.657247e+00 1.578501e-01 1.672050e+01 +> Electronic dipole moment: 24 6.743813e+00 -1.544731e-01 5.387204e-03 6.745584e+00 1.714107e+01 -3.926316e-01 1.369291e-02 1.714557e+01 +> Electronic dipole moment: 25 6.467361e+00 7.747353e-01 1.626264e-02 6.513620e+00 1.643840e+01 1.969181e+00 4.133551e-02 1.655597e+01 +> Electronic dipole moment: 26 6.486643e+00 -2.004086e-01 -4.388682e-02 6.489887e+00 1.648741e+01 -5.093881e-01 -1.115492e-01 1.649565e+01 +> Electronic dipole moment: 27 6.659978e+00 -1.925983e-01 -7.228451e-03 6.662766e+00 1.692798e+01 -4.895363e-01 -1.837289e-02 1.693507e+01 > Electronic dipole moment: 28 6.687851e+00 -1.798320e-01 6.586667e-03 6.690272e+00 1.699883e+01 -4.570873e-01 1.674164e-02 1.700498e+01 -> Electronic dipole moment: 29 6.727622e+00 -1.615729e-01 3.271134e-03 6.729563e+00 1.709991e+01 -4.106775e-01 8.314395e-03 1.710485e+01 -> Electronic dipole moment: 30 6.741719e+00 -1.562080e-01 6.092787e-03 6.743531e+00 1.713574e+01 -3.970411e-01 1.548632e-02 1.714035e+01 -> Electronic dipole moment: 31 5.767535e+00 -5.291236e-01 -1.115509e-01 5.792830e+00 1.465962e+01 -1.344898e+00 -2.835343e-01 1.472391e+01 -> Electronic dipole moment: 32 6.110616e+00 -6.013684e-01 5.444616e-02 6.140377e+00 1.553164e+01 -1.528526e+00 1.383884e-01 1.560729e+01 -> Electronic dipole moment: 33 5.930310e+00 7.756362e-01 1.057962e-02 5.980828e+00 1.507335e+01 1.971471e+00 2.689072e-02 1.520175e+01 -> Electronic dipole moment: 34 5.391590e+00 -6.262786e-01 -1.296367e-01 5.429390e+00 1.370406e+01 -1.591842e+00 -3.295036e-01 1.380013e+01 -> Electronic dipole moment: 35 5.395385e+00 -6.219411e-01 -1.295354e-01 5.432658e+00 1.371370e+01 -1.580817e+00 -3.292462e-01 1.380844e+01 -> Electronic dipole moment: 36 5.806209e+00 -6.418186e-01 6.407555e-02 5.841926e+00 1.475791e+01 -1.631341e+00 1.628638e-01 1.484870e+01 -> Electronic dipole moment: 37 5.813168e+00 -6.423283e-01 6.447151e-02 5.848902e+00 1.477560e+01 -1.632636e+00 1.638703e-01 1.486643e+01 -> Electronic dipole moment: 38 5.648281e+00 8.753113e-01 1.794373e-02 5.715730e+00 1.435650e+01 2.224820e+00 4.560842e-02 1.452794e+01 -> Electronic dipole moment: 39 5.653314e+00 8.802653e-01 1.830374e-02 5.721465e+00 1.436929e+01 2.237412e+00 4.652349e-02 1.454252e+01 -> Electronic dipole moment: 40 6.092324e+00 -5.764497e-01 -1.169735e-01 6.120652e+00 1.548515e+01 -1.465189e+00 -2.973170e-01 1.555715e+01 -> Electronic dipole moment: 41 6.421323e+00 -6.320039e-01 6.006681e-02 6.452629e+00 1.632138e+01 -1.606394e+00 1.526746e-01 1.640095e+01 -> Electronic dipole moment: 42 6.277760e+00 7.611760e-01 1.156389e-02 6.323748e+00 1.595648e+01 1.934717e+00 2.939248e-02 1.607337e+01 -> Electronic dipole moment: 43 7.420325e+00 -1.533435e-01 5.532924e-03 7.421912e+00 1.886059e+01 -3.897604e-01 1.406329e-02 1.886462e+01 -> Electronic dipole moment: 44 7.484603e+00 -1.688622e-01 9.253229e-03 7.486513e+00 1.902397e+01 -4.292049e-01 2.351937e-02 1.902882e+01 -> Electronic dipole moment: 45 7.481554e+00 -1.672483e-01 4.969304e-03 7.483424e+00 1.901622e+01 -4.251028e-01 1.263071e-02 1.902097e+01 -> Electronic dipole moment: 46 5.346808e+00 -3.172460e-01 -7.034195e-02 5.356673e+00 1.359023e+01 -8.063591e-01 -1.787914e-01 1.361531e+01 -> Electronic dipole moment: 47 5.740638e+00 -6.333359e-01 -1.307286e-01 5.776948e+00 1.459125e+01 -1.609780e+00 -3.322790e-01 1.468354e+01 -> Electronic dipole moment: 48 6.155276e+00 -6.548061e-01 6.301029e-02 6.190328e+00 1.564515e+01 -1.664352e+00 1.601562e-01 1.573425e+01 -> Electronic dipole moment: 49 5.998716e+00 8.632891e-01 1.634418e-02 6.060538e+00 1.524722e+01 2.194262e+00 4.154277e-02 1.540436e+01 +> Electronic dipole moment: 29 6.727622e+00 -1.615729e-01 3.271136e-03 6.729563e+00 1.709991e+01 -4.106775e-01 8.314399e-03 1.710485e+01 +> Electronic dipole moment: 30 6.741719e+00 -1.562080e-01 6.092788e-03 6.743531e+00 1.713574e+01 -3.970411e-01 1.548633e-02 1.714035e+01 +> Electronic dipole moment: 31 5.767535e+00 -5.291236e-01 -1.115509e-01 5.792830e+00 1.465962e+01 -1.344898e+00 -2.835342e-01 1.472391e+01 +> Electronic dipole moment: 32 6.110616e+00 -6.013684e-01 5.444613e-02 6.140377e+00 1.553164e+01 -1.528526e+00 1.383883e-01 1.560729e+01 +> Electronic dipole moment: 33 5.930310e+00 7.756362e-01 1.057962e-02 5.980828e+00 1.507335e+01 1.971471e+00 2.689071e-02 1.520175e+01 +> Electronic dipole moment: 34 5.391590e+00 -6.262786e-01 -1.296366e-01 5.429390e+00 1.370406e+01 -1.591842e+00 -3.295035e-01 1.380013e+01 +> Electronic dipole moment: 35 5.395385e+00 -6.219411e-01 -1.295354e-01 5.432658e+00 1.371370e+01 -1.580817e+00 -3.292461e-01 1.380844e+01 +> Electronic dipole moment: 36 5.806209e+00 -6.418186e-01 6.407552e-02 5.841926e+00 1.475791e+01 -1.631341e+00 1.628638e-01 1.484870e+01 +> Electronic dipole moment: 37 5.813168e+00 -6.423283e-01 6.447147e-02 5.848902e+00 1.477560e+01 -1.632636e+00 1.638702e-01 1.486643e+01 +> Electronic dipole moment: 38 5.648281e+00 8.753113e-01 1.794372e-02 5.715730e+00 1.435650e+01 2.224820e+00 4.560841e-02 1.452794e+01 +> Electronic dipole moment: 39 5.653314e+00 8.802653e-01 1.830374e-02 5.721465e+00 1.436929e+01 2.237412e+00 4.652347e-02 1.454252e+01 +> Electronic dipole moment: 40 6.092324e+00 -5.764497e-01 -1.169735e-01 6.120652e+00 1.548515e+01 -1.465189e+00 -2.973169e-01 1.555715e+01 +> Electronic dipole moment: 41 6.421323e+00 -6.320039e-01 6.006677e-02 6.452629e+00 1.632138e+01 -1.606394e+00 1.526745e-01 1.640095e+01 +> Electronic dipole moment: 42 6.277760e+00 7.611760e-01 1.156388e-02 6.323748e+00 1.595648e+01 1.934717e+00 2.939247e-02 1.607337e+01 +> Electronic dipole moment: 43 7.420325e+00 -1.533435e-01 5.532925e-03 7.421912e+00 1.886059e+01 -3.897604e-01 1.406330e-02 1.886462e+01 +> Electronic dipole moment: 44 7.484603e+00 -1.688622e-01 9.253230e-03 7.486513e+00 1.902397e+01 -4.292049e-01 2.351937e-02 1.902882e+01 +> Electronic dipole moment: 45 7.481554e+00 -1.672483e-01 4.969306e-03 7.483424e+00 1.901622e+01 -4.251028e-01 1.263072e-02 1.902097e+01 +> Electronic dipole moment: 46 5.346808e+00 -3.172460e-01 -7.034193e-02 5.356673e+00 1.359023e+01 -8.063591e-01 -1.787914e-01 1.361531e+01 +> Electronic dipole moment: 47 5.740638e+00 -6.333359e-01 -1.307286e-01 5.776948e+00 1.459125e+01 -1.609780e+00 -3.322789e-01 1.468354e+01 +> Electronic dipole moment: 48 6.155276e+00 -6.548061e-01 6.301025e-02 6.190328e+00 1.564515e+01 -1.664352e+00 1.601561e-01 1.573425e+01 +> Electronic dipole moment: 49 5.998716e+00 8.632891e-01 1.634418e-02 6.060538e+00 1.524722e+01 2.194262e+00 4.154276e-02 1.540436e+01 < Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 < Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 < Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 @@ -106671,55 +106259,55 @@ < Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 < Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 < Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 -> Transition dipole moment: 0 -> 1 -1.533392e-03 4.099766e-05 4.846203e-06 1.533948e-03 -3.897495e-03 1.042057e-04 1.231782e-05 3.898907e-03 -> Transition dipole moment: 0 -> 2 -1.003423e-01 2.549512e-03 3.925590e-04 1.003755e-01 -2.550447e-01 6.480214e-03 9.977857e-04 2.551290e-01 -> Transition dipole moment: 0 -> 3 -2.949475e-02 4.097660e-04 -4.005091e-03 2.976825e-02 -7.496818e-02 1.041522e-03 -1.017993e-02 7.566336e-02 +> Transition dipole moment: 0 -> 1 -1.533393e-03 4.099767e-05 4.846205e-06 1.533948e-03 -3.897496e-03 1.042057e-04 1.231783e-05 3.898909e-03 +> Transition dipole moment: 0 -> 2 -1.003423e-01 2.549512e-03 3.925591e-04 1.003755e-01 -2.550447e-01 6.480214e-03 9.977858e-04 2.551290e-01 +> Transition dipole moment: 0 -> 3 -2.949475e-02 4.097659e-04 -4.005092e-03 2.976825e-02 -7.496819e-02 1.041521e-03 -1.017993e-02 7.566336e-02 > Transition dipole moment: 0 -> 4 -1.094390e+00 2.769583e-02 -5.620504e-03 1.094754e+00 -2.781662e+00 7.039578e-02 -1.428590e-02 2.782589e+00 > Transition dipole moment: 0 -> 5 1.517124e-01 -1.588184e-01 5.622905e-02 2.267193e-01 3.856146e-01 -4.036763e-01 1.429200e-01 5.762632e-01 > Transition dipole moment: 0 -> 6 8.503079e-02 -6.724792e-02 -1.463874e-01 1.821587e-01 2.161268e-01 -1.709272e-01 -3.720798e-01 4.630014e-01 -> Transition dipole moment: 0 -> 7 -8.436683e-02 1.140821e-03 4.197735e-03 8.447890e-02 -2.144391e-01 2.899678e-03 1.066958e-02 2.147240e-01 -> Transition dipole moment: 0 -> 8 -7.353789e-02 -1.574891e-03 -4.631844e-03 7.370045e-02 -1.869147e-01 -4.002975e-03 -1.177298e-02 1.873279e-01 +> Transition dipole moment: 0 -> 7 -8.436683e-02 1.140821e-03 4.197735e-03 8.447890e-02 -2.144391e-01 2.899679e-03 1.066958e-02 2.147240e-01 +> Transition dipole moment: 0 -> 8 -7.353789e-02 -1.574891e-03 -4.631844e-03 7.370044e-02 -1.869147e-01 -4.002975e-03 -1.177298e-02 1.873279e-01 > Transition dipole moment: 0 -> 9 2.971585e-02 -3.999807e-03 3.960140e-04 2.998645e-02 7.553018e-02 -1.016650e-02 1.006567e-03 7.621797e-02 -> Transition dipole moment: 0 -> 10 4.395971e-03 -6.384861e-03 3.650237e-03 8.568270e-03 1.117345e-02 -1.622870e-02 9.277978e-03 2.177837e-02 -> Transition dipole moment: 0 -> 11 1.206261e-03 -1.759437e-03 -7.976891e-03 8.257207e-03 3.066010e-03 -4.472044e-03 -2.027524e-02 2.098773e-02 -> Transition dipole moment: 0 -> 12 -5.526189e-03 -7.414866e-03 -4.813258e-02 4.901290e-02 -1.404617e-02 -1.884671e-02 -1.223408e-01 1.245784e-01 -> Transition dipole moment: 0 -> 13 1.396291e-01 6.589204e-01 -7.911958e-02 6.781831e-01 3.549017e-01 1.674809e+00 -2.011019e-01 1.723770e+00 -> Transition dipole moment: 0 -> 14 -9.320391e-03 4.173464e-02 7.571030e-04 4.276941e-02 -2.369007e-02 1.060789e-01 1.924364e-03 1.087090e-01 -> Transition dipole moment: 0 -> 15 -4.984525e-03 1.081585e-01 -1.354278e-02 1.091170e-01 -1.266940e-02 2.749116e-01 -3.442232e-02 2.773478e-01 -> Transition dipole moment: 0 -> 16 2.268420e-02 -2.970088e-02 2.873346e-02 4.714156e-02 5.765749e-02 -7.549212e-02 7.303319e-02 1.198219e-01 -> Transition dipole moment: 0 -> 17 -1.002082e-01 1.005435e-01 2.431938e-02 1.440212e-01 -2.547039e-01 2.555561e-01 6.181371e-02 3.660655e-01 -> Transition dipole moment: 0 -> 18 1.952026e-02 -1.942682e-02 1.827269e-02 3.305046e-02 4.961557e-02 -4.937806e-02 4.644455e-02 8.400591e-02 -> Transition dipole moment: 0 -> 19 -1.356312e-01 2.526453e-01 -7.159405e-02 2.955523e-01 -3.447401e-01 6.421603e-01 -1.819740e-01 7.512191e-01 -> Transition dipole moment: 0 -> 20 -3.130633e-02 5.709886e-02 7.147081e-02 9.668735e-02 -7.957277e-02 1.451308e-01 1.816607e-01 2.457548e-01 -> Transition dipole moment: 0 -> 21 -8.889796e-02 6.144891e-02 2.356496e-01 2.592481e-01 -2.259561e-01 1.561876e-01 5.989617e-01 6.589430e-01 -> Transition dipole moment: 0 -> 22 4.404821e-01 -7.333923e-02 7.090310e-03 4.466021e-01 1.119594e+00 -1.864098e-01 1.802177e-02 1.135149e+00 -> Transition dipole moment: 0 -> 23 -7.476561e-02 9.956086e-03 1.425929e-01 1.613126e-01 -1.900353e-01 2.530585e-02 3.624351e-01 4.100158e-01 -> Transition dipole moment: 0 -> 24 -6.305060e-03 2.207072e-03 -3.034284e-02 3.106948e-02 -1.602587e-02 5.609819e-03 -7.712382e-02 7.897076e-02 -> Transition dipole moment: 0 -> 25 3.985989e-02 -6.387978e-02 -9.412217e-03 7.588166e-02 1.013138e-01 -1.623662e-01 -2.392347e-02 1.928720e-01 -> Transition dipole moment: 0 -> 26 3.146205e-01 -8.731652e-02 -2.813763e-02 3.277224e-01 7.996858e-01 -2.219365e-01 -7.151872e-02 8.329874e-01 -> Transition dipole moment: 0 -> 27 5.892113e-02 1.681926e-02 4.425366e-03 6.143428e-02 1.497626e-01 4.275029e-02 1.124816e-02 1.561504e-01 -> Transition dipole moment: 0 -> 28 1.131446e-02 -4.850342e-03 -8.425402e-02 8.514860e-02 2.875848e-02 -1.232834e-02 -2.141524e-01 2.164262e-01 -> Transition dipole moment: 0 -> 29 4.058907e-02 4.215930e-03 -6.086667e-03 4.125887e-02 1.031671e-01 1.071583e-02 -1.547077e-02 1.048696e-01 -> Transition dipole moment: 0 -> 30 -2.986924e-03 -5.472018e-03 -2.090024e-02 2.181020e-02 -7.592005e-03 -1.390849e-02 -5.312312e-02 5.543600e-02 -> Transition dipole moment: 0 -> 31 3.373330e-01 -5.236011e-04 2.653948e-03 3.373439e-01 8.574152e-01 -1.330861e-03 6.745665e-03 8.574428e-01 -> Transition dipole moment: 0 -> 32 -2.409604e-02 -1.076651e-03 8.235134e-02 8.581097e-02 -6.124605e-02 -2.736574e-03 2.093163e-01 2.181098e-01 -> Transition dipole moment: 0 -> 33 9.318457e-02 -6.431103e-02 -8.124912e-03 1.135134e-01 2.368516e-01 -1.634624e-01 -2.065147e-02 2.885223e-01 +> Transition dipole moment: 0 -> 10 4.395971e-03 -6.384861e-03 3.650237e-03 8.568270e-03 1.117345e-02 -1.622870e-02 9.277980e-03 2.177837e-02 +> Transition dipole moment: 0 -> 11 1.206261e-03 -1.759438e-03 -7.976891e-03 8.257207e-03 3.066011e-03 -4.472045e-03 -2.027524e-02 2.098773e-02 +> Transition dipole moment: 0 -> 12 -5.526190e-03 -7.414866e-03 -4.813258e-02 4.901290e-02 -1.404618e-02 -1.884671e-02 -1.223408e-01 1.245784e-01 +> Transition dipole moment: 0 -> 13 1.396291e-01 6.589204e-01 -7.911956e-02 6.781831e-01 3.549018e-01 1.674809e+00 -2.011019e-01 1.723770e+00 +> Transition dipole moment: 0 -> 14 -9.320390e-03 4.173465e-02 7.571026e-04 4.276942e-02 -2.369007e-02 1.060789e-01 1.924363e-03 1.087091e-01 +> Transition dipole moment: 0 -> 15 -4.984525e-03 1.081585e-01 -1.354278e-02 1.091170e-01 -1.266940e-02 2.749116e-01 -3.442231e-02 2.773478e-01 +> Transition dipole moment: 0 -> 16 2.268419e-02 -2.970087e-02 2.873346e-02 4.714155e-02 5.765747e-02 -7.549209e-02 7.303319e-02 1.198219e-01 +> Transition dipole moment: 0 -> 17 -1.002082e-01 1.005435e-01 2.431938e-02 1.440212e-01 -2.547039e-01 2.555562e-01 6.181372e-02 3.660655e-01 +> Transition dipole moment: 0 -> 18 1.952026e-02 -1.942681e-02 1.827269e-02 3.305045e-02 4.961556e-02 -4.937804e-02 4.644455e-02 8.400589e-02 +> Transition dipole moment: 0 -> 19 -1.356312e-01 2.526453e-01 -7.159401e-02 2.955523e-01 -3.447402e-01 6.421604e-01 -1.819739e-01 7.512192e-01 +> Transition dipole moment: 0 -> 20 -3.130633e-02 5.709883e-02 7.147087e-02 9.668737e-02 -7.957276e-02 1.451308e-01 1.816609e-01 2.457548e-01 +> Transition dipole moment: 0 -> 21 -8.889792e-02 6.144887e-02 2.356496e-01 2.592480e-01 -2.259560e-01 1.561875e-01 5.989617e-01 6.589429e-01 +> Transition dipole moment: 0 -> 22 4.404821e-01 -7.333923e-02 7.090306e-03 4.466021e-01 1.119594e+00 -1.864098e-01 1.802176e-02 1.135149e+00 +> Transition dipole moment: 0 -> 23 -7.476559e-02 9.956085e-03 1.425929e-01 1.613126e-01 -1.900352e-01 2.530585e-02 3.624351e-01 4.100158e-01 +> Transition dipole moment: 0 -> 24 -6.305063e-03 2.207072e-03 -3.034284e-02 3.106948e-02 -1.602587e-02 5.609818e-03 -7.712382e-02 7.897076e-02 +> Transition dipole moment: 0 -> 25 3.985989e-02 -6.387978e-02 -9.412216e-03 7.588166e-02 1.013137e-01 -1.623662e-01 -2.392347e-02 1.928720e-01 +> Transition dipole moment: 0 -> 26 3.146205e-01 -8.731653e-02 -2.813762e-02 3.277224e-01 7.996857e-01 -2.219365e-01 -7.151871e-02 8.329874e-01 +> Transition dipole moment: 0 -> 27 5.892113e-02 1.681926e-02 4.425365e-03 6.143428e-02 1.497626e-01 4.275030e-02 1.124816e-02 1.561504e-01 +> Transition dipole moment: 0 -> 28 1.131445e-02 -4.850339e-03 -8.425402e-02 8.514860e-02 2.875847e-02 -1.232833e-02 -2.141524e-01 2.164262e-01 +> Transition dipole moment: 0 -> 29 4.058907e-02 4.215930e-03 -6.086668e-03 4.125887e-02 1.031671e-01 1.071583e-02 -1.547077e-02 1.048696e-01 +> Transition dipole moment: 0 -> 30 -2.986929e-03 -5.472017e-03 -2.090024e-02 2.181020e-02 -7.592019e-03 -1.390848e-02 -5.312312e-02 5.543600e-02 +> Transition dipole moment: 0 -> 31 3.373330e-01 -5.236014e-04 2.653946e-03 3.373439e-01 8.574152e-01 -1.330862e-03 6.745660e-03 8.574428e-01 +> Transition dipole moment: 0 -> 32 -2.409604e-02 -1.076651e-03 8.235134e-02 8.581096e-02 -6.124603e-02 -2.736575e-03 2.093163e-01 2.181098e-01 +> Transition dipole moment: 0 -> 33 9.318457e-02 -6.431103e-02 -8.124911e-03 1.135134e-01 2.368516e-01 -1.634624e-01 -2.065147e-02 2.885223e-01 > Transition dipole moment: 0 -> 34 1.831364e-02 1.023065e-02 1.213447e-01 1.231446e-01 4.654864e-02 2.600372e-02 3.084275e-01 3.130024e-01 -> Transition dipole moment: 0 -> 35 2.900663e-02 3.689928e-02 -1.617968e-02 4.964598e-02 7.372751e-02 9.378863e-02 -4.112466e-02 1.261875e-01 -> Transition dipole moment: 0 -> 36 6.590386e-02 2.666453e-02 3.991448e-03 7.120567e-02 1.675109e-01 6.777449e-02 1.014525e-02 1.809868e-01 -> Transition dipole moment: 0 -> 37 2.936369e-02 1.421139e-02 -1.746472e-02 3.700279e-02 7.463506e-02 3.612176e-02 -4.439091e-02 9.405173e-02 -> Transition dipole moment: 0 -> 38 -5.490153e-04 2.051315e-03 1.492551e-03 2.595577e-03 -1.395458e-03 5.213923e-03 3.793687e-03 6.597299e-03 -> Transition dipole moment: 0 -> 39 -2.871046e-02 1.648771e-02 1.334895e-04 3.310820e-02 -7.297474e-02 4.190759e-02 3.392966e-04 8.415268e-02 -> Transition dipole moment: 0 -> 40 -6.490790e-01 -5.811979e-02 3.242312e-03 6.516839e-01 -1.649794e+00 -1.477258e-01 8.241136e-03 1.656416e+00 -> Transition dipole moment: 0 -> 41 6.750630e-02 4.873729e-03 -1.869713e-01 1.988444e-01 1.715839e-01 1.238779e-02 -4.752337e-01 5.054122e-01 -> Transition dipole moment: 0 -> 42 -2.887486e-01 2.795507e-01 1.002022e-03 4.019021e-01 -7.339258e-01 7.105471e-01 2.546887e-03 1.021534e+00 -> Transition dipole moment: 0 -> 43 3.972668e-01 -2.183662e-02 -5.737009e-03 3.979078e-01 1.009752e+00 -5.550317e-02 -1.458203e-02 1.011381e+00 +> Transition dipole moment: 0 -> 35 2.900663e-02 3.689928e-02 -1.617969e-02 4.964598e-02 7.372751e-02 9.378863e-02 -4.112467e-02 1.261875e-01 +> Transition dipole moment: 0 -> 36 6.590386e-02 2.666453e-02 3.991452e-03 7.120567e-02 1.675109e-01 6.777449e-02 1.014526e-02 1.809868e-01 +> Transition dipole moment: 0 -> 37 2.936369e-02 1.421139e-02 -1.746472e-02 3.700279e-02 7.463507e-02 3.612177e-02 -4.439091e-02 9.405173e-02 +> Transition dipole moment: 0 -> 38 -5.490170e-04 2.051315e-03 1.492551e-03 2.595577e-03 -1.395462e-03 5.213923e-03 3.793687e-03 6.597300e-03 +> Transition dipole moment: 0 -> 39 -2.871046e-02 1.648771e-02 1.334892e-04 3.310820e-02 -7.297474e-02 4.190759e-02 3.392957e-04 8.415268e-02 +> Transition dipole moment: 0 -> 40 -6.490790e-01 -5.811980e-02 3.242310e-03 6.516839e-01 -1.649794e+00 -1.477258e-01 8.241131e-03 1.656416e+00 +> Transition dipole moment: 0 -> 41 6.750627e-02 4.873729e-03 -1.869713e-01 1.988444e-01 1.715839e-01 1.238779e-02 -4.752337e-01 5.054122e-01 +> Transition dipole moment: 0 -> 42 -2.887486e-01 2.795507e-01 1.002024e-03 4.019021e-01 -7.339258e-01 7.105471e-01 2.546892e-03 1.021534e+00 +> Transition dipole moment: 0 -> 43 3.972668e-01 -2.183662e-02 -5.737008e-03 3.979078e-01 1.009752e+00 -5.550317e-02 -1.458202e-02 1.011381e+00 > Transition dipole moment: 0 -> 44 -1.453470e-02 1.274286e-01 -8.023639e-02 1.512851e-01 -3.694353e-02 3.238913e-01 -2.039406e-01 3.845285e-01 -> Transition dipole moment: 0 -> 45 -1.333288e-02 7.679993e-02 1.343592e-01 1.553332e-01 -3.388880e-02 1.952060e-01 3.415071e-01 3.948176e-01 -> Transition dipole moment: 0 -> 46 1.474822e-02 4.645438e-02 5.025416e-01 5.048996e-01 3.748623e-02 1.180753e-01 1.277334e+00 1.283327e+00 -> Transition dipole moment: 0 -> 47 -4.288363e-01 -4.802828e-02 -2.739358e-03 4.315262e-01 -1.089993e+00 -1.220757e-01 -6.962754e-03 1.096830e+00 -> Transition dipole moment: 0 -> 48 3.957636e-02 4.282571e-03 -1.415931e-01 1.470824e-01 1.005931e-01 1.088521e-02 -3.598937e-01 3.738462e-01 -> Transition dipole moment: 0 -> 49 -1.441346e-01 2.053589e-01 -4.192230e-03 2.509276e-01 -3.663537e-01 5.219704e-01 -1.065559e-02 6.377944e-01 +> Transition dipole moment: 0 -> 45 -1.333288e-02 7.679994e-02 1.343592e-01 1.553332e-01 -3.388880e-02 1.952060e-01 3.415071e-01 3.948176e-01 +> Transition dipole moment: 0 -> 46 1.474821e-02 4.645437e-02 5.025416e-01 5.048996e-01 3.748622e-02 1.180752e-01 1.277334e+00 1.283327e+00 +> Transition dipole moment: 0 -> 47 -4.288363e-01 -4.802828e-02 -2.739357e-03 4.315262e-01 -1.089993e+00 -1.220757e-01 -6.962752e-03 1.096830e+00 +> Transition dipole moment: 0 -> 48 3.957634e-02 4.282571e-03 -1.415931e-01 1.470824e-01 1.005930e-01 1.088521e-02 -3.598937e-01 3.738461e-01 +> Transition dipole moment: 0 -> 49 -1.441346e-01 2.053589e-01 -4.192227e-03 2.509276e-01 -3.663537e-01 5.219704e-01 -1.065558e-02 6.377944e-01 < Core repulsion: 2.186739e+01 5.950468e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185610e+01 -3.226235e+02 @@ -110596,18 +110184,6 @@ OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] -> Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 -< ********** START: Initial calculation of electronic structure of each bead ********* -< ---------- Beads number 0 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297915e+00 -3.531835e+01 < Energy of MO: 1 occ -8.489217e-01 -2.310052e+01 < Energy of MO: 2 occ -5.686044e-01 -1.547264e+01 @@ -110622,24 +110198,30 @@ < Energy of MO: 11 unocc 1.796343e-01 4.888138e+00 < Energy of MO: 12 unocc 1.902056e-01 5.175800e+00 < Energy of MO: 13 unocc 1.967719e-01 5.354478e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 +> Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 +> Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 +> Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 +> Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 +> Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 +> Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 +> Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 +> Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 +> Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 +> Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 +> Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 +> Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 +> Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229895e+01 -3.346740e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.186917e+01 5.950952e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -1.767077e-02 -3.214506e-02 -9.724561e-03 3.794902e-02 -4.491462e-02 -8.170460e-02 -2.471737e-02 9.645680e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -4.175535e-03 -2.395764e-02 5.385741e-03 2.490803e-02 -1.061315e-02 -6.089426e-02 1.368919e-02 6.330991e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -1.349523e-02 -8.187417e-03 -1.511030e-02 2.185123e-02 -3.430146e-02 -2.081034e-02 -3.840656e-02 5.554030e-02 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693777e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691454e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317303e-02 @@ -110648,20 +110230,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817825e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795944e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365529e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 1 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296716e+00 -3.528572e+01 < Energy of MO: 1 occ -8.482190e-01 -2.308140e+01 < Energy of MO: 2 occ -5.686266e-01 -1.547324e+01 @@ -110676,24 +110252,30 @@ < Energy of MO: 11 unocc 1.789305e-01 4.868986e+00 < Energy of MO: 12 unocc 1.900729e-01 5.172188e+00 < Energy of MO: 13 unocc 1.965842e-01 5.349370e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 +> Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 +> Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 +> Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 +> Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 +> Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 +> Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 +> Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 +> Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 +> Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 +> Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 +> Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 +> Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 +> Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229878e+01 -3.346696e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185311e+01 5.946582e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -1.910801e-02 -4.503296e-02 -1.174052e-02 5.030828e-02 -4.856772e-02 -1.144624e-01 -2.984142e-02 1.278709e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 2.306292e-02 -4.494687e-02 7.556174e-03 5.108047e-02 5.862011e-02 -1.142436e-01 1.920588e-02 1.298336e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -4.217093e-02 -8.608975e-05 -1.929669e-02 4.637626e-02 -1.071878e-01 -2.188184e-04 -4.904730e-02 1.178767e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709888e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686167e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216830e-02 @@ -110702,20 +110284,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863837e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460228e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 2 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295735e+00 -3.525902e+01 < Energy of MO: 1 occ -8.495138e-01 -2.311663e+01 < Energy of MO: 2 occ -5.677336e-01 -1.544894e+01 @@ -110730,24 +110306,30 @@ < Energy of MO: 11 unocc 1.791985e-01 4.876278e+00 < Energy of MO: 12 unocc 1.901046e-01 5.173052e+00 < Energy of MO: 13 unocc 1.966357e-01 5.350773e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 +> Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 +> Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 +> Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 +> Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 +> Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 +> Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 +> Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 +> Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 +> Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 +> Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 +> Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 +> Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 +> Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184272e+01 5.943754e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 7.708811e-04 -2.567247e-02 -2.258148e-02 3.419931e-02 1.959385e-03 -6.525291e-02 -5.739641e-02 8.692600e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 2.157063e-02 -2.166151e-03 1.174669e-02 2.465703e-02 5.482708e-02 -5.505807e-03 2.985711e-02 6.267192e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -2.079975e-02 -2.350632e-02 -3.432817e-02 4.651451e-02 -5.286770e-02 -5.974711e-02 -8.725351e-02 1.182281e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696594e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687856e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325685e-02 @@ -110756,33 +110338,20 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864767e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848834e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308363e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< -< ========= Initial conditions of the beads ========== -< Energies: -< | kind | [a.u.] | [eV] | -< Beads kinetic 0.000000e+00 0.000000e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads harmonic 5.253573e-05 1.429581e-03 -< Electronic +> Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 -< -< ********** DONE: Initial calculation of electronic structure of each bead ********* -< -< ========== START: RPMD step 1 -< ---------- Beads number 0 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> (inc. core rep.) 1.136568e+01 3.092784e+02 +> Total 1.136575e+01 3.092803e+02 < Energy of MO: 0 occ -1.297916e+00 -3.531838e+01 < Energy of MO: 1 occ -8.489241e-01 -2.310059e+01 < Energy of MO: 2 occ -5.686037e-01 -1.547262e+01 @@ -110797,24 +110366,30 @@ < Energy of MO: 11 unocc 1.796342e-01 4.888136e+00 < Energy of MO: 12 unocc 1.902070e-01 5.175837e+00 < Energy of MO: 13 unocc 1.967713e-01 5.354462e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 +> Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 +> Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 +> Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 +> Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 +> Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 +> Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 +> Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 +> Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 +> Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 +> Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 +> Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 +> Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 +> Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229895e+01 -3.346741e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.186919e+01 5.950958e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -1.349380e-02 -8.178957e-03 -1.510646e-02 2.184452e-02 -3.429783e-02 -2.078884e-02 -3.839679e-02 5.552324e-02 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02 @@ -110823,20 +110398,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 1 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296718e+00 -3.528576e+01 < Energy of MO: 1 occ -8.482216e-01 -2.308147e+01 < Energy of MO: 2 occ -5.686260e-01 -1.547322e+01 @@ -110851,24 +110420,30 @@ < Energy of MO: 11 unocc 1.789306e-01 4.868987e+00 < Energy of MO: 12 unocc 1.900743e-01 5.172226e+00 < Energy of MO: 13 unocc 1.965837e-01 5.349357e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 +> Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 +> Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 +> Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 +> Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 +> Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 +> Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 +> Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 +> Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 +> Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 +> Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 +> Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 +> Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 +> Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229879e+01 -3.346697e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185314e+01 5.946589e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943286e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939342e-03 1.732524e+01 < Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -4.681263e-02 -8.634960e-03 -3.907966e-02 6.158900e-02 -1.189859e-01 -2.194788e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709879e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216792e-02 @@ -110877,20 +110452,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817946e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863812e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460159e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 2 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295736e+00 -3.525906e+01 < Energy of MO: 1 occ -8.495162e-01 -2.311670e+01 < Energy of MO: 2 occ -5.677330e-01 -1.544892e+01 @@ -110905,24 +110474,30 @@ < Energy of MO: 11 unocc 1.791984e-01 4.876276e+00 < Energy of MO: 12 unocc 1.901060e-01 5.173090e+00 < Energy of MO: 13 unocc 1.966351e-01 5.350756e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 +> Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 +> Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 +> Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 +> Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 +> Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 +> Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 +> Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 +> Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 +> Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 +> Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 +> Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 +> Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 +> Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229896e+01 -3.346744e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184274e+01 5.943761e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696587e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687847e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02 @@ -110931,32 +110506,24 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848810e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308311e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< Energies: -< | kind | [a.u.] | [eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.885185e-06 1.057221e-04 < Beads harmonic 5.252146e-05 1.429193e-03 -< Electronic +> Beads kinetic 6.207914e-03 1.689273e-01 +> Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 5.540741e-10 1.507724e-08 -< -< ========== DONE: RPMD step 1 -< -< ========== START: RPMD step 2 -< ---------- Beads number 0 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> (inc. core rep.) 1.135451e+01 3.089745e+02 +> Total 1.136079e+01 3.091453e+02 +> Error 4.958927e-03 1.349404e-01 < Energy of MO: 0 occ -1.297920e+00 -3.531848e+01 < Energy of MO: 1 occ -8.489313e-01 -2.310078e+01 < Energy of MO: 2 occ -5.686017e-01 -1.547256e+01 @@ -110971,24 +110538,30 @@ < Energy of MO: 11 unocc 1.796340e-01 4.888128e+00 < Energy of MO: 12 unocc 1.902111e-01 5.175948e+00 < Energy of MO: 13 unocc 1.967696e-01 5.354415e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 +> Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 +> Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 +> Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 +> Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 +> Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 +> Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 +> Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 +> Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 +> Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 +> Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 +> Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 +> Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 +> Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229895e+01 -3.346742e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.186925e+01 5.950974e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02 @@ -110997,20 +110570,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 1 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296722e+00 -3.528589e+01 < Energy of MO: 1 occ -8.482295e-01 -2.308169e+01 < Energy of MO: 2 occ -5.686241e-01 -1.547317e+01 @@ -111025,24 +110592,30 @@ < Energy of MO: 11 unocc 1.789307e-01 4.868990e+00 < Energy of MO: 12 unocc 1.900784e-01 5.172339e+00 < Energy of MO: 13 unocc 1.965822e-01 5.349317e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 +> Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 +> Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 +> Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 +> Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 +> Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 +> Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 +> Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 +> Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 +> Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 +> Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 +> Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 +> Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 +> Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229879e+01 -3.346698e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185321e+01 5.946609e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.774783e+00 -1.323444e-01 -4.093750e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040528e-01 1.722338e+01 < Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853754e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711775e-03 1.734310e+01 < Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -4.739421e-02 -8.681537e-03 -3.908374e-02 6.204127e-02 -1.204641e-01 -2.206627e-02 -9.934099e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709854e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686132e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02 @@ -111051,20 +110624,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817883e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459950e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 2 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295741e+00 -3.525919e+01 < Energy of MO: 1 occ -8.495234e-01 -2.311689e+01 < Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 @@ -111079,24 +110646,30 @@ < Energy of MO: 11 unocc 1.791982e-01 4.876269e+00 < Energy of MO: 12 unocc 1.901102e-01 5.173203e+00 < Energy of MO: 13 unocc 1.966333e-01 5.350707e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 +> Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 +> Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 +> Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 +> Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 +> Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 +> Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 +> Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 +> Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 +> Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 +> Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 +> Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 +> Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 +> Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229896e+01 -3.346745e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184282e+01 5.943780e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02 @@ -111105,32 +110678,24 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308156e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< Energies: -< | kind | [a.u.] | [eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 1.553185e-05 4.226464e-04 < Beads harmonic 5.247868e-05 1.428029e-03 -< Electronic +> Beads kinetic 2.480620e-02 6.750165e-01 +> Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.689670e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 2.215110e-09 6.027669e-08 -< -< ========== DONE: RPMD step 2 -< -< ========== START: RPMD step 3 -< ---------- Beads number 0 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> (inc. core rep.) 1.132100e+01 3.080626e+02 +> Total 1.134588e+01 3.087395e+02 +> Error 1.987254e-02 5.407638e-01 < Energy of MO: 0 occ -1.297926e+00 -3.531865e+01 < Energy of MO: 1 occ -8.489434e-01 -2.310111e+01 < Energy of MO: 2 occ -5.685982e-01 -1.547247e+01 @@ -111145,24 +110710,30 @@ < Energy of MO: 11 unocc 1.796335e-01 4.888115e+00 < Energy of MO: 12 unocc 1.902178e-01 5.176132e+00 < Energy of MO: 13 unocc 1.967667e-01 5.354337e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 +> Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 +> Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 +> Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 +> Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 +> Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 +> Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 +> Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 +> Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 +> Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 +> Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 +> Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 +> Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 +> Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.186935e+01 5.951001e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02 @@ -111171,20 +110742,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 1 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296730e+00 -3.528610e+01 < Energy of MO: 1 occ -8.482428e-01 -2.308205e+01 < Energy of MO: 2 occ -5.686210e-01 -1.547309e+01 @@ -111199,24 +110764,30 @@ < Energy of MO: 11 unocc 1.789309e-01 4.868995e+00 < Energy of MO: 12 unocc 1.900853e-01 5.172527e+00 < Energy of MO: 13 unocc 1.965797e-01 5.349250e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 +> Energy of MO: 1 occ -3.060779e+00 -8.328871e+01 +> Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 +> Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 +> Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 +> Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 +> Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 +> Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 +> Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 +> Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 +> Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 +> Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 +> Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 +> Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229880e+01 -3.346700e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185333e+01 5.946642e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078251e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036588e-01 1.725067e+01 < Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691866e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300295e-03 1.737285e+01 < Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -4.836397e-02 -8.759260e-03 -3.909064e-02 6.280029e-02 -1.229290e-01 -2.226382e-02 -9.935853e-02 1.596225e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709812e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02 @@ -111225,20 +110796,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 2 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295749e+00 -3.525940e+01 < Energy of MO: 1 occ -8.495354e-01 -2.311722e+01 < Energy of MO: 2 occ -5.677282e-01 -1.544879e+01 @@ -111253,24 +110818,30 @@ < Energy of MO: 11 unocc 1.791977e-01 4.876257e+00 < Energy of MO: 12 unocc 1.901171e-01 5.173392e+00 < Energy of MO: 13 unocc 1.966303e-01 5.350625e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 +> Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 +> Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 +> Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 +> Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 +> Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 +> Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 +> Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 +> Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 +> Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 +> Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 +> Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 +> Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 +> Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229897e+01 -3.346747e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184293e+01 5.943812e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696535e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02 @@ -111279,32 +110850,24 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< Energies: -< | kind | [a.u.] | [eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.491332e-05 9.500474e-04 < Beads harmonic 5.240746e-05 1.426091e-03 -< Electronic +> Beads kinetic 5.571889e-02 1.516200e+00 +> Beads harmonic 7.016206e-05 1.909222e-03 < (inc. core rep.) -3.689672e+01 -1.004019e+03 < Total -3.689664e+01 -1.004017e+03 < Error 4.979285e-09 1.354943e-07 -< -< ========== DONE: RPMD step 3 -< -< ========== START: RPMD step 4 -< ---------- Beads number 0 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> (inc. core rep.) 1.126516e+01 3.065431e+02 +> Total 1.132095e+01 3.080612e+02 +> Error 4.479951e-02 1.219066e+00 < Energy of MO: 0 occ -1.297935e+00 -3.531889e+01 < Energy of MO: 1 occ -8.489603e-01 -2.310157e+01 < Energy of MO: 2 occ -5.685934e-01 -1.547234e+01 @@ -111319,24 +110882,30 @@ < Energy of MO: 11 unocc 1.796328e-01 4.888097e+00 < Energy of MO: 12 unocc 1.902273e-01 5.176391e+00 < Energy of MO: 13 unocc 1.967626e-01 5.354227e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 +> Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 +> Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 +> Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 +> Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 +> Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 +> Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 +> Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 +> Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 +> Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 +> Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 +> Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 +> Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 +> Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229897e+01 -3.346746e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.186949e+01 5.951038e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02 @@ -111345,20 +110914,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 1 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296741e+00 -3.528640e+01 < Energy of MO: 1 occ -8.482613e-01 -2.308255e+01 < Energy of MO: 2 occ -5.686166e-01 -1.547297e+01 @@ -111373,24 +110936,30 @@ < Energy of MO: 11 unocc 1.789311e-01 4.869003e+00 < Energy of MO: 12 unocc 1.900950e-01 5.172790e+00 < Energy of MO: 13 unocc 1.965763e-01 5.349157e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 +> Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 +> Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 +> Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 +> Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 +> Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 +> Energy of MO: 6 occ -2.540398e+00 -6.912829e+01 +> Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 +> Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 +> Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 +> Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 +> Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 +> Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 +> Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229881e+01 -3.346702e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.709299e+00 1.009360e+02 < Core repulsion energy: 2.185350e+01 5.946688e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056449e-02 6.801950e+00 1.728522e+01 -3.383079e-01 -1.031047e-01 1.728884e+01 < Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.464007e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.721136e-03 1.741446e+01 < Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -4.972261e-02 -8.868277e-03 -3.910048e-02 6.387356e-02 -1.263823e-01 -2.254092e-02 -9.938353e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02 @@ -111399,20 +110968,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 2 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157964e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295760e+00 -3.525970e+01 < Energy of MO: 1 occ -8.495522e-01 -2.311768e+01 < Energy of MO: 2 occ -5.677240e-01 -1.544868e+01 @@ -111427,24 +110990,30 @@ < Energy of MO: 11 unocc 1.791971e-01 4.876242e+00 < Energy of MO: 12 unocc 1.901268e-01 5.173655e+00 < Energy of MO: 13 unocc 1.966261e-01 5.350510e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 +> Energy of MO: 1 occ -3.059163e+00 -8.324472e+01 +> Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 +> Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 +> Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 +> Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 +> Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 +> Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 +> Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 +> Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 +> Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 +> Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 +> Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 +> Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184310e+01 5.943857e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696489e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02 @@ -111453,32 +111022,24 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< Energies: -< | kind | [a.u.] | [eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 6.198524e-05 1.686718e-03 < Beads harmonic 5.230793e-05 1.423383e-03 -< Electronic +> Beads kinetic 9.882065e-02 2.689068e+00 +> Beads harmonic 7.016487e-05 1.909299e-03 < (inc. core rep.) -3.689675e+01 -1.004020e+03 < Total -3.689664e+01 -1.004017e+03 < Error 8.839990e-09 2.405503e-07 -< -< ========== DONE: RPMD step 4 -< -< ========== START: RPMD step 5 -< ---------- Beads number 0 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> (inc. core rep.) 1.118703e+01 3.044170e+02 +> Total 1.128592e+01 3.071079e+02 +> Error 7.983072e-02 2.172322e+00 < Energy of MO: 0 occ -1.297946e+00 -3.531920e+01 < Energy of MO: 1 occ -8.489820e-01 -2.310216e+01 < Energy of MO: 2 occ -5.685872e-01 -1.547217e+01 @@ -111493,24 +111054,30 @@ < Energy of MO: 11 unocc 1.796320e-01 4.888074e+00 < Energy of MO: 12 unocc 1.902395e-01 5.176723e+00 < Energy of MO: 13 unocc 1.967575e-01 5.354086e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 +> Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 +> Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 +> Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 +> Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 +> Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 +> Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 +> Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 +> Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 +> Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 +> Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 +> Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 +> Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 +> Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.186967e+01 5.951087e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02 @@ -111519,20 +111086,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 1 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296755e+00 -3.528679e+01 < Energy of MO: 1 occ -8.482851e-01 -2.308320e+01 < Energy of MO: 2 occ -5.686110e-01 -1.547282e+01 @@ -111547,24 +111108,30 @@ < Energy of MO: 11 unocc 1.789315e-01 4.869013e+00 < Energy of MO: 12 unocc 1.901074e-01 5.173127e+00 < Energy of MO: 13 unocc 1.965719e-01 5.349037e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 +> Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 +> Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 +> Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 +> Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 +> Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 +> Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 +> Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 +> Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 +> Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 +> Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 +> Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 +> Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 +> Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229882e+01 -3.346705e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185372e+01 5.946747e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.178055e+01 5.926837e+02 < Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031102e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024604e-01 1.733784e+01 < Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197589e-03 6.872403e+00 1.746504e+01 -3.168641e-01 -3.043968e-03 1.746791e+01 < Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -5.147109e-02 -9.008786e-03 -3.911343e-02 6.527091e-02 -1.308265e-01 -2.289806e-02 -9.941643e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02 @@ -111573,20 +111140,14 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< ---------- Beads number 2 -< ********** START: PM3/PDDG-SCF ********** -< | RMS density | DIIS error | DIIS on/off | damping on/off | -< -< -< -< PM3/PDDG-SCF met convergence criterion(^^b -< -< -< | i-th | occ/unocc | e[a.u.] | e[eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257776e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295774e+00 -3.526008e+01 < Energy of MO: 1 occ -8.495738e-01 -2.311826e+01 < Energy of MO: 2 occ -5.677186e-01 -1.544853e+01 @@ -111601,24 +111162,30 @@ < Energy of MO: 11 unocc 1.791964e-01 4.876222e+00 < Energy of MO: 12 unocc 1.901393e-01 5.173994e+00 < Energy of MO: 13 unocc 1.966207e-01 5.350363e+00 -< -< | [a.u.] | [eV] | +> Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 +> Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 +> Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 +> Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 +> Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 +> Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 +> Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 +> Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 +> Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 +> Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 +> Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 +> Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 +> Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 +> Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 -< Note that this electronic energy includes core-repulsions. -< -< | [a.u.] | [eV] | +> Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184331e+01 5.943915e+02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219761e-02 1.748462e+01 < Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02 -< -< | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | +> Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01 -< -< | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| +> Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02 @@ -111627,35 +111194,24 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02 -< -< ********** DONE: PM3/PDDG-SCF ********** -< -< -< Energies: -< | kind | [a.u.] | [eV] | +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 +> Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 +> Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 9.668564e-05 2.630971e-03 < Beads harmonic 5.218025e-05 1.419908e-03 -< Electronic +> Beads kinetic 1.539387e-01 4.188917e+00 +> Beads harmonic 7.016980e-05 1.909433e-03 < (inc. core rep.) -3.689678e+01 -1.004021e+03 < Total -3.689664e+01 -1.004017e+03 < Error 1.378834e-08 3.752030e-07 -< -< ========== DONE: RPMD step 5 -< ********** DONE: Ring Polymer Molecular dynamics ********** -> key value pairs: -> backtrace: -> ../src/molds(+0xd8da) [0x7fd8da] -> ../src/molds(+0xd9fe) [0x7fd9fe] -> ../src/molds(+0x57c6c) [0x847c6c] -> ../src/molds(+0x85b1c) [0x875b1c] -> ../src/molds(+0x86770) [0x876770] -> ../src/molds(+0x87ed8) [0x877ed8] -> ../src/molds(+0x936da) [0x8836da] -> ../src/molds(+0x93e3e) [0x883e3e] -> ../src/molds(+0xcdd0) [0x7fcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf732da20] -< >>>>> The MolDS finished normally! <<<<< -> >>>>> The MolDS finished abnormally.............. <<<<< +> (inc. core rep.) 1.108666e+01 3.016858e+02 +> Total 1.124067e+01 3.058767e+02 +> Error 1.250792e-01 3.403605e+00 @@ -114580,27 +114136,27 @@ < Energy of MO: 12 unocc 1.897419e-01 5.163181e+00 < Energy of MO: 13 unocc 1.966618e-01 5.351484e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 -> Energy of MO: 1 occ -3.069958e+00 -8.353848e+01 -> Energy of MO: 2 occ -2.770885e+00 -7.540022e+01 +> Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 +> Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 -> Energy of MO: 5 occ -2.609026e+00 -7.099579e+01 +> Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 -> Energy of MO: 8 unocc -2.451997e+00 -6.672276e+01 +> Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 -> Energy of MO: 10 unocc -2.397878e+00 -6.525011e+01 +> Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 -> Energy of MO: 13 unocc -1.958876e+00 -5.330416e+01 +> Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229847e+01 -3.346609e+02 -> Electronic energy(SCF): 3.817392e+00 1.038773e+02 +> Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.183452e+01 5.941522e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 -> Total Dipole moment(SCF): 6.769483e+00 -1.777987e-01 -2.304048e-02 6.771857e+00 1.720631e+01 -4.519194e-01 -5.856308e-02 1.721235e+01 +> Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 -> Electronic Dipole moment(SCF): 6.807422e+00 -1.616297e-01 -1.283262e-02 6.809353e+00 1.730274e+01 -4.108219e-01 -3.261728e-02 1.730765e+01 +> Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01 @@ -114611,7 +114167,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812737e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -114632,38 +114188,38 @@ < Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7) < Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7) < Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8) -> Excitation energies: 1 -5.254041e-02 -1.429709e+00 3.362233e-04 (6 -> 7) -> Excitation energies: 2 -3.408799e-02 -9.275888e-01 3.418301e-02 (6 -> 7) -> Excitation energies: 3 -1.954584e-02 -5.318735e-01 2.957279e-02 (6 -> 8) -> Excitation energies: 4 2.620124e-02 7.129776e-01 9.777959e-01 (6 -> 7) +> Excitation energies: 1 -5.254033e-02 -1.429707e+00 3.363756e-04 (6 -> 7) +> Excitation energies: 2 -3.408792e-02 -9.275870e-01 3.419609e-02 (6 -> 7) +> Excitation energies: 3 -1.954586e-02 -5.318742e-01 2.957284e-02 (6 -> 8) +> Excitation energies: 4 2.620120e-02 7.129767e-01 9.777954e-01 (6 -> 7) < Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 < Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01 < Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01 < Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01 < Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01 -> Total dipole moment: 0 6.769483e+00 -1.777987e-01 -2.304048e-02 6.771857e+00 1.720631e+01 -4.519194e-01 -5.856308e-02 1.721235e+01 -> Total dipole moment: 1 6.769483e+00 -1.777987e-01 -2.304048e-02 6.771857e+00 1.720631e+01 -4.519194e-01 -5.856308e-02 1.721235e+01 -> Total dipole moment: 2 6.770837e+00 -1.778178e-01 -2.303839e-02 6.773211e+00 1.720976e+01 -4.519678e-01 -5.855775e-02 1.721579e+01 -> Total dipole moment: 3 6.770688e+00 -1.778312e-01 -2.305138e-02 6.773062e+00 1.720937e+01 -4.520020e-01 -5.859076e-02 1.721541e+01 -> Total dipole moment: 4 7.876059e+00 -1.933736e-01 -2.132285e-02 7.878462e+00 2.001895e+01 -4.915067e-01 -5.419728e-02 2.002506e+01 +> Total dipole moment: 0 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 +> Total dipole moment: 1 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 +> Total dipole moment: 2 6.770837e+00 -1.778195e-01 -2.303634e-02 6.773211e+00 1.720976e+01 -4.519721e-01 -5.855256e-02 1.721579e+01 +> Total dipole moment: 3 6.770687e+00 -1.778329e-01 -2.304933e-02 6.773061e+00 1.720937e+01 -4.520063e-01 -5.858558e-02 1.721541e+01 +> Total dipole moment: 4 7.876057e+00 -1.933804e-01 -2.131981e-02 7.878460e+00 2.001894e+01 -4.915240e-01 -5.418956e-02 2.002505e+01 < Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 < Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02 < Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02 < Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01 < Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01 -> Electronic dipole moment: 0 6.807422e+00 -1.616297e-01 -1.283262e-02 6.809353e+00 1.730274e+01 -4.108219e-01 -3.261728e-02 1.730765e+01 -> Electronic dipole moment: 1 6.807422e+00 -1.616297e-01 -1.283262e-02 6.809353e+00 1.730275e+01 -4.108219e-01 -3.261728e-02 1.730765e+01 -> Electronic dipole moment: 2 6.808777e+00 -1.616488e-01 -1.283052e-02 6.810707e+00 1.730619e+01 -4.108703e-01 -3.261195e-02 1.731109e+01 -> Electronic dipole moment: 3 6.808627e+00 -1.616622e-01 -1.284351e-02 6.810558e+00 1.730581e+01 -4.109045e-01 -3.264496e-02 1.731072e+01 -> Electronic dipole moment: 4 7.913998e+00 -1.772046e-01 -1.111498e-02 7.915990e+00 2.011538e+01 -4.504092e-01 -2.825148e-02 2.012044e+01 +> Electronic dipole moment: 0 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 +> Electronic dipole moment: 1 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 +> Electronic dipole moment: 2 6.808777e+00 -1.616505e-01 -1.282848e-02 6.810707e+00 1.730619e+01 -4.108746e-01 -3.260675e-02 1.731109e+01 +> Electronic dipole moment: 3 6.808626e+00 -1.616639e-01 -1.284147e-02 6.810557e+00 1.730580e+01 -4.109088e-01 -3.263977e-02 1.731071e+01 +> Electronic dipole moment: 4 7.913996e+00 -1.772114e-01 -1.111195e-02 7.915988e+00 2.011538e+01 -4.504265e-01 -2.824375e-02 2.012044e+01 < Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00 < Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00 < Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00 < Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 -> Transition dipole moment: 0 -> 1 -3.765804e-04 6.555554e-06 8.523976e-07 3.766384e-04 -9.571722e-04 1.666256e-05 2.166579e-06 9.573196e-04 -> Transition dipole moment: 0 -> 2 -3.824547e-02 6.351657e-04 -8.199539e-05 3.825083e-02 -9.721030e-02 1.614430e-03 -2.084115e-04 9.722393e-02 -> Transition dipole moment: 0 -> 3 -1.322788e-02 6.128021e-05 -4.174452e-03 1.387107e-02 -3.362193e-02 1.557588e-04 -1.061040e-02 3.525676e-02 -> Transition dipole moment: 0 -> 4 -1.095593e+00 1.949372e-02 -2.276535e-03 1.095768e+00 -2.784719e+00 4.954810e-02 -5.786376e-03 2.785166e+00 +> Transition dipole moment: 0 -> 1 -3.767511e-04 6.559590e-06 8.524214e-07 3.768092e-04 -9.576061e-04 1.667282e-05 2.166640e-06 9.577537e-04 +> Transition dipole moment: 0 -> 2 -3.826010e-02 6.355105e-04 -8.205348e-05 3.826546e-02 -9.724749e-02 1.615307e-03 -2.085592e-04 9.726113e-02 +> Transition dipole moment: 0 -> 3 -1.322634e-02 6.112111e-05 -4.174477e-03 1.386961e-02 -3.361800e-02 1.553544e-04 -1.061047e-02 3.525303e-02 +> Transition dipole moment: 0 -> 4 -1.095592e+00 1.949611e-02 -2.277162e-03 1.095768e+00 -2.784718e+00 4.955418e-02 -5.787968e-03 2.785165e+00 < Energy of MO: 0 occ -1.297334e+00 -3.530254e+01 < Energy of MO: 1 occ -8.478291e-01 -2.307079e+01 < Energy of MO: 2 occ -5.670938e-01 -1.543153e+01 @@ -114868,8 +114424,8 @@ > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.606212e+01 -9.813081e+02 < Total -3.606196e+01 -9.813036e+02 -> (inc. core rep.) 1.120810e+01 3.049902e+02 -> Total 1.120817e+01 3.049921e+02 +> (inc. core rep.) 1.120810e+01 3.049903e+02 +> Total 1.120817e+01 3.049922e+02 < Energy of MO: 0 occ -1.295233e+00 -3.524536e+01 < Energy of MO: 1 occ -8.485499e-01 -2.309040e+01 < Energy of MO: 2 occ -5.676484e-01 -1.544662e+01 @@ -114905,9 +114461,9 @@ < Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 -> Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267531e-02 1.731368e+01 +> Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01 -> Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020416e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593640e-02 1.084459e-01 +> Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02 @@ -114937,7 +114493,7 @@ < Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7) < Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7) < Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8) -> Excitation energies: 1 -5.252158e-02 -1.429196e+00 3.383204e-04 (6 -> 7) +> Excitation energies: 1 -5.252158e-02 -1.429196e+00 3.383196e-04 (6 -> 7) > Excitation energies: 2 -3.401550e-02 -9.256162e-01 3.427735e-02 (6 -> 7) > Excitation energies: 3 -1.959190e-02 -5.331269e-01 2.979985e-02 (6 -> 8) > Excitation energies: 4 2.616451e-02 7.119783e-01 9.778168e-01 (6 -> 7) @@ -114956,19 +114512,19 @@ < Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02 < Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01 < Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01 -> Electronic dipole moment: 0 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267531e-02 1.731368e+01 -> Electronic dipole moment: 1 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811726e+00 1.730877e+01 -4.109926e-01 -3.267531e-02 1.731368e+01 +> Electronic dipole moment: 0 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 +> Electronic dipole moment: 1 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811726e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 2 6.811157e+00 -1.617161e-01 -1.285335e-02 6.813089e+00 1.731224e+01 -4.110414e-01 -3.266997e-02 1.731715e+01 > Electronic dipole moment: 3 6.811014e+00 -1.617299e-01 -1.286653e-02 6.812946e+00 1.731187e+01 -4.110764e-01 -3.270346e-02 1.731679e+01 -> Electronic dipole moment: 4 7.917454e+00 -1.773200e-01 -1.114426e-02 7.919447e+00 2.012417e+01 -4.507025e-01 -2.832588e-02 2.012923e+01 +> Electronic dipole moment: 4 7.917454e+00 -1.773200e-01 -1.114425e-02 7.919447e+00 2.012417e+01 -4.507025e-01 -2.832587e-02 2.012923e+01 < Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00 < Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00 < Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00 < Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 -> Transition dipole moment: 0 -> 1 -3.787317e-04 6.597063e-06 8.593266e-07 3.787901e-04 -9.626401e-04 1.676807e-05 2.184191e-06 9.627886e-04 -> Transition dipole moment: 0 -> 2 -3.833087e-02 6.369086e-04 -8.201551e-05 3.833625e-02 -9.742737e-02 1.618861e-03 -2.084627e-04 9.744105e-02 -> Transition dipole moment: 0 -> 3 -1.318632e-02 6.077461e-05 -4.200331e-03 1.383928e-02 -3.351630e-02 1.544737e-04 -1.067618e-02 3.517594e-02 -> Transition dipole moment: 0 -> 4 -1.095044e+00 1.949477e-02 -2.261202e-03 1.095220e+00 -2.783325e+00 4.955076e-02 -5.747403e-03 2.783772e+00 +> Transition dipole moment: 0 -> 1 -3.787308e-04 6.597048e-06 8.593243e-07 3.787892e-04 -9.626379e-04 1.676803e-05 2.184185e-06 9.627864e-04 +> Transition dipole moment: 0 -> 2 -3.833087e-02 6.369086e-04 -8.201556e-05 3.833625e-02 -9.742738e-02 1.618861e-03 -2.084628e-04 9.744105e-02 +> Transition dipole moment: 0 -> 3 -1.318632e-02 6.077455e-05 -4.200331e-03 1.383928e-02 -3.351630e-02 1.544735e-04 -1.067618e-02 3.517594e-02 +> Transition dipole moment: 0 -> 4 -1.095044e+00 1.949477e-02 -2.261202e-03 1.095220e+00 -2.783325e+00 4.955076e-02 -5.747404e-03 2.783772e+00 < Energy of MO: 0 occ -1.297333e+00 -3.530250e+01 < Energy of MO: 1 occ -8.478286e-01 -2.307077e+01 < Energy of MO: 2 occ -5.670927e-01 -1.543150e+01 @@ -115178,7 +114734,7 @@ < Error 1.336531e-11 3.636915e-10 > (inc. core rep.) 1.119699e+01 3.046879e+02 > Total 1.120326e+01 3.048588e+02 -> Error 4.901353e-03 1.333737e-01 +> Error 4.903085e-03 1.334208e-01 < Energy of MO: 0 occ -1.295228e+00 -3.524524e+01 < Energy of MO: 1 occ -8.485481e-01 -2.309035e+01 < Energy of MO: 2 occ -5.676455e-01 -1.544654e+01 @@ -115214,9 +114770,9 @@ < Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 -> Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293092e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286712e-02 1.733178e+01 +> Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01 -> Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590825e-02 1.098235e-01 +> Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02 @@ -115246,7 +114802,7 @@ < Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7) < Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7) < Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8) -> Excitation energies: 1 -5.246541e-02 -1.427668e+00 3.442131e-04 (6 -> 7) +> Excitation energies: 1 -5.246541e-02 -1.427668e+00 3.442116e-04 (6 -> 7) > Excitation energies: 2 -3.379735e-02 -9.196800e-01 3.452289e-02 (6 -> 7) > Excitation energies: 3 -1.972991e-02 -5.368824e-01 3.047719e-02 (6 -> 8) > Excitation energies: 4 2.605434e-02 7.089804e-01 9.778809e-01 (6 -> 7) @@ -115265,19 +114821,19 @@ < Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02 < Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01 < Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01 -> Electronic dipole moment: 0 6.816911e+00 -1.618934e-01 -1.293092e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286712e-02 1.733178e+01 -> Electronic dipole moment: 1 6.816911e+00 -1.618934e-01 -1.293092e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286712e-02 1.733178e+01 -> Electronic dipole moment: 2 6.818297e+00 -1.619130e-01 -1.292881e-02 6.820232e+00 1.733039e+01 -4.115419e-01 -3.286178e-02 1.733530e+01 -> Electronic dipole moment: 3 6.818179e+00 -1.619278e-01 -1.294256e-02 6.820114e+00 1.733009e+01 -4.115794e-01 -3.289670e-02 1.733500e+01 -> Electronic dipole moment: 4 7.927826e+00 -1.776457e-01 -1.124241e-02 7.929824e+00 2.015053e+01 -4.515304e-01 -2.857535e-02 2.015561e+01 +> Electronic dipole moment: 0 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 +> Electronic dipole moment: 1 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 +> Electronic dipole moment: 2 6.818297e+00 -1.619130e-01 -1.292881e-02 6.820232e+00 1.733039e+01 -4.115419e-01 -3.286176e-02 1.733530e+01 +> Electronic dipole moment: 3 6.818179e+00 -1.619278e-01 -1.294255e-02 6.820114e+00 1.733009e+01 -4.115794e-01 -3.289669e-02 1.733500e+01 +> Electronic dipole moment: 4 7.927826e+00 -1.776457e-01 -1.124240e-02 7.929824e+00 2.015053e+01 -4.515304e-01 -2.857533e-02 2.015561e+01 < Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00 < Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00 < Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00 < Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 -> Transition dipole moment: 0 -> 1 -3.847205e-04 6.710438e-06 8.803471e-07 3.847801e-04 -9.778623e-04 1.705624e-05 2.237620e-06 9.780136e-04 -> Transition dipole moment: 0 -> 2 -3.854414e-02 6.411130e-04 -8.191629e-05 3.854956e-02 -9.796945e-02 1.629547e-03 -2.082105e-04 9.798322e-02 -> Transition dipole moment: 0 -> 3 -1.306580e-02 5.974978e-05 -4.276797e-03 1.374808e-02 -3.320995e-02 1.518688e-04 -1.087054e-02 3.494413e-02 -> Transition dipole moment: 0 -> 4 -1.093387e+00 1.949029e-02 -2.213278e-03 1.093563e+00 -2.779114e+00 4.953938e-02 -5.625592e-03 2.779561e+00 +> Transition dipole moment: 0 -> 1 -3.847188e-04 6.710408e-06 8.803425e-07 3.847784e-04 -9.778579e-04 1.705616e-05 2.237608e-06 9.780092e-04 +> Transition dipole moment: 0 -> 2 -3.854414e-02 6.411130e-04 -8.191640e-05 3.854956e-02 -9.796945e-02 1.629547e-03 -2.082108e-04 9.798322e-02 +> Transition dipole moment: 0 -> 3 -1.306580e-02 5.974967e-05 -4.276797e-03 1.374808e-02 -3.320995e-02 1.518685e-04 -1.087054e-02 3.494413e-02 +> Transition dipole moment: 0 -> 4 -1.093387e+00 1.949029e-02 -2.213279e-03 1.093563e+00 -2.779114e+00 4.953938e-02 -5.625596e-03 2.779561e+00 < Energy of MO: 0 occ -1.297328e+00 -3.530237e+01 < Energy of MO: 1 occ -8.478270e-01 -2.307073e+01 < Energy of MO: 2 occ -5.670897e-01 -1.543142e+01 @@ -115399,22 +114955,22 @@ > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 -> Energy of MO: 6 occ -2.544247e+00 -6.923304e+01 +> Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 -> Energy of MO: 8 unocc -2.444757e+00 -6.652574e+01 +> Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 -> Electronic energy(SCF): 3.764910e+00 1.024492e+02 +> Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184407e+01 5.944122e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 -> Total Dipole moment(SCF): 6.831559e+00 -1.654465e-01 -2.407261e-02 6.833604e+00 1.736409e+01 -4.205232e-01 -6.118650e-02 1.736929e+01 +> Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 -> Electronic Dipole moment(SCF): 6.835778e+00 -1.563748e-01 -1.780670e-02 6.837590e+00 1.737482e+01 -3.974652e-01 -4.526012e-02 1.737942e+01 +> Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684604e-01 @@ -115425,8 +114981,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984048e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551373e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -115446,48 +115002,48 @@ < Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7) < Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7) < Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8) -> Excitation energies: 1 -5.244464e-02 -1.427103e+00 5.978040e-04 (6 -> 7) -> Excitation energies: 2 -3.243565e-02 -8.826260e-01 2.367483e-02 (6 -> 7) -> Excitation energies: 3 -2.091113e-02 -5.690254e-01 1.530777e-02 (6 -> 9) -> Excitation energies: 4 2.548129e-02 6.933868e-01 9.783048e-01 (6 -> 7) +> Excitation energies: 1 -5.244433e-02 -1.427094e+00 6.002327e-04 (6 -> 7) +> Excitation energies: 2 -3.243546e-02 -8.826208e-01 2.367510e-02 (6 -> 7) +> Excitation energies: 3 -2.091111e-02 -5.690247e-01 1.532026e-02 (6 -> 9) +> Excitation energies: 4 2.548137e-02 6.933889e-01 9.783049e-01 (6 -> 7) < Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 < Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02 < Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02 < Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02 < Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01 -> Total dipole moment: 0 6.831559e+00 -1.654465e-01 -2.407261e-02 6.833604e+00 1.736409e+01 -4.205232e-01 -6.118650e-02 1.736929e+01 -> Total dipole moment: 1 6.831559e+00 -1.654465e-01 -2.407261e-02 6.833605e+00 1.736409e+01 -4.205232e-01 -6.118650e-02 1.736929e+01 -> Total dipole moment: 2 6.832254e+00 -1.654590e-01 -2.407215e-02 6.834300e+00 1.736586e+01 -4.205548e-01 -6.118532e-02 1.737106e+01 -> Total dipole moment: 3 6.832248e+00 -1.654606e-01 -2.407592e-02 6.834293e+00 1.736584e+01 -4.205590e-01 -6.119491e-02 1.737104e+01 -> Total dipole moment: 4 7.960502e+00 -1.856360e-01 -2.305562e-02 7.962700e+00 2.023358e+01 -4.718397e-01 -5.860156e-02 2.023917e+01 +> Total dipole moment: 0 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 +> Total dipole moment: 1 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833605e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 +> Total dipole moment: 2 6.832255e+00 -1.654589e-01 -2.404950e-02 6.834300e+00 1.736586e+01 -4.205545e-01 -6.112774e-02 1.737106e+01 +> Total dipole moment: 3 6.832247e+00 -1.654605e-01 -2.405327e-02 6.834293e+00 1.736584e+01 -4.205587e-01 -6.113732e-02 1.737104e+01 +> Total dipole moment: 4 7.960501e+00 -1.856359e-01 -2.302706e-02 7.962699e+00 2.023358e+01 -4.718395e-01 -5.852896e-02 2.023917e+01 < Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 < Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02 < Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02 < Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02 < Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01 -> Electronic dipole moment: 0 6.835778e+00 -1.563748e-01 -1.780670e-02 6.837590e+00 1.737482e+01 -3.974652e-01 -4.526012e-02 1.737942e+01 -> Electronic dipole moment: 1 6.835779e+00 -1.563748e-01 -1.780670e-02 6.837590e+00 1.737482e+01 -3.974652e-01 -4.526012e-02 1.737942e+01 -> Electronic dipole moment: 2 6.836474e+00 -1.563873e-01 -1.780624e-02 6.838286e+00 1.737659e+01 -3.974969e-01 -4.525895e-02 1.738119e+01 -> Electronic dipole moment: 3 6.836467e+00 -1.563889e-01 -1.781001e-02 6.838279e+00 1.737657e+01 -3.975011e-01 -4.526853e-02 1.738117e+01 -> Electronic dipole moment: 4 7.964721e+00 -1.765643e-01 -1.678971e-02 7.966696e+00 2.024431e+01 -4.487818e-01 -4.267519e-02 2.024933e+01 +> Electronic dipole moment: 0 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 +> Electronic dipole moment: 1 6.835779e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 +> Electronic dipole moment: 2 6.836474e+00 -1.563872e-01 -1.778358e-02 6.838286e+00 1.737659e+01 -3.974966e-01 -4.520137e-02 1.738119e+01 +> Electronic dipole moment: 3 6.836466e+00 -1.563888e-01 -1.778735e-02 6.838278e+00 1.737657e+01 -3.975007e-01 -4.521095e-02 1.738117e+01 +> Electronic dipole moment: 4 7.964721e+00 -1.765642e-01 -1.676114e-02 7.966695e+00 2.024431e+01 -4.487816e-01 -4.260258e-02 2.024932e+01 < Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00 < Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00 < Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00 < Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 -> Transition dipole moment: 0 -> 1 -6.617962e-04 1.656643e-05 2.319328e-06 6.620076e-04 -1.682119e-03 4.210768e-05 5.895146e-06 1.682656e-03 -> Transition dipole moment: 0 -> 2 -2.581050e-02 -1.464635e-04 -1.729413e-04 2.581150e-02 -6.560376e-02 -3.722731e-04 -4.395729e-04 6.560629e-02 -> Transition dipole moment: 0 -> 3 -1.171582e-02 -1.105956e-03 -2.686254e-03 1.207061e-02 -2.977865e-02 -2.811061e-03 -6.827777e-03 3.068043e-02 -> Transition dipole moment: 0 -> 4 -1.084294e+00 2.938061e-02 -4.628457e-04 1.084692e+00 -2.756001e+00 7.467806e-02 -1.176437e-03 2.757013e+00 +> Transition dipole moment: 0 -> 1 -6.644852e-04 1.663370e-05 2.324958e-06 6.646974e-04 -1.688953e-03 4.227867e-05 5.909456e-06 1.689493e-03 +> Transition dipole moment: 0 -> 2 -2.581066e-02 -1.472380e-04 -1.720454e-04 2.581165e-02 -6.560416e-02 -3.742417e-04 -4.372960e-04 6.560668e-02 +> Transition dipole moment: 0 -> 3 -1.171802e-02 -1.105231e-03 -2.684409e-03 1.207227e-02 -2.978425e-02 -2.809218e-03 -6.823090e-03 3.068465e-02 +> Transition dipole moment: 0 -> 4 -1.084294e+00 2.938005e-02 -4.698231e-04 1.084692e+00 -2.756001e+00 7.467665e-02 -1.194172e-03 2.757013e+00 < Beads kinetic 1.706718e-05 4.644254e-04 < Beads harmonic 1.659248e-04 4.515080e-03 -> Beads kinetic 2.480616e-02 6.750153e-01 +> Beads kinetic 2.480616e-02 6.750154e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.606214e+01 -9.813086e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.147616e-11 1.672865e-09 -> (inc. core rep.) 1.116364e+01 3.037805e+02 -> Total 1.118851e+01 3.044574e+02 -> Error 1.965183e-02 5.347579e-01 +> (inc. core rep.) 1.116364e+01 3.037806e+02 +> Total 1.118852e+01 3.044575e+02 +> Error 1.965003e-02 5.347089e-01 < Energy of MO: 0 occ -1.295221e+00 -3.524504e+01 < Energy of MO: 1 occ -8.485452e-01 -2.309027e+01 < Energy of MO: 2 occ -5.676408e-01 -1.544642e+01 @@ -115506,26 +115062,26 @@ > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 -> Energy of MO: 4 occ -2.670328e+00 -7.266389e+01 -> Energy of MO: 5 occ -2.605069e+00 -7.088809e+01 -> Energy of MO: 6 occ -2.546489e+00 -6.929404e+01 -> Energy of MO: 7 unocc -2.483110e+00 -6.756941e+01 -> Energy of MO: 8 unocc -2.448198e+00 -6.661940e+01 +> Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 +> Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 +> Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 +> Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 +> Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 -> Energy of MO: 11 unocc -2.044202e+00 -5.562602e+01 +> Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 -> Energy of MO: 13 unocc -1.954443e+00 -5.318352e+01 +> Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229847e+01 -3.346611e+02 -> Electronic energy(SCF): 3.783755e+00 1.029620e+02 +> Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.183432e+01 5.941468e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 -> Total Dipole moment(SCF): 6.789075e+00 -1.785535e-01 -2.325367e-02 6.791463e+00 1.725611e+01 -4.538379e-01 -5.910493e-02 1.726218e+01 +> Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 -> Electronic Dipole moment(SCF): 6.828771e+00 -1.622191e-01 -1.307899e-02 6.830710e+00 1.735701e+01 -4.123200e-01 -3.324347e-02 1.736194e+01 +> Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01 -> Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017468e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586146e-02 1.121273e-01 +> Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02 @@ -115534,8 +115090,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913330e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552360e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -115555,38 +115111,38 @@ < Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7) < Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7) < Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8) -> Excitation energies: 1 -5.237216e-02 -1.425130e+00 3.556319e-04 (6 -> 7) -> Excitation energies: 2 -3.343113e-02 -9.097147e-01 3.492799e-02 (6 -> 7) -> Excitation energies: 3 -1.995943e-02 -5.431282e-01 3.159387e-02 (6 -> 8) -> Excitation energies: 4 2.587034e-02 7.039733e-01 9.779872e-01 (6 -> 7) +> Excitation energies: 1 -5.237204e-02 -1.425127e+00 3.542196e-04 (6 -> 7) +> Excitation energies: 2 -3.343086e-02 -9.097072e-01 3.493814e-02 (6 -> 7) +> Excitation energies: 3 -1.995961e-02 -5.431330e-01 3.159382e-02 (6 -> 8) +> Excitation energies: 4 2.587040e-02 7.039750e-01 9.779869e-01 (6 -> 7) < Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 < Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01 < Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01 < Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01 < Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01 -> Total dipole moment: 0 6.789075e+00 -1.785535e-01 -2.325367e-02 6.791463e+00 1.725611e+01 -4.538379e-01 -5.910493e-02 1.726218e+01 -> Total dipole moment: 1 6.789076e+00 -1.785535e-01 -2.325367e-02 6.791463e+00 1.725611e+01 -4.538379e-01 -5.910493e-02 1.726218e+01 -> Total dipole moment: 2 6.790501e+00 -1.785739e-01 -2.325157e-02 6.792889e+00 1.725974e+01 -4.538897e-01 -5.909961e-02 1.726580e+01 -> Total dipole moment: 3 6.790425e+00 -1.785904e-01 -2.326628e-02 6.792812e+00 1.725954e+01 -4.539316e-01 -5.913700e-02 1.726561e+01 -> Total dipole moment: 4 7.905408e+00 -1.945171e-01 -2.160926e-02 7.907830e+00 2.009355e+01 -4.944131e-01 -5.492527e-02 2.009970e+01 +> Total dipole moment: 0 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 +> Total dipole moment: 1 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 +> Total dipole moment: 2 6.790503e+00 -1.785757e-01 -2.323203e-02 6.792890e+00 1.725974e+01 -4.538942e-01 -5.904994e-02 1.726581e+01 +> Total dipole moment: 3 6.790425e+00 -1.785921e-01 -2.324673e-02 6.792813e+00 1.725954e+01 -4.539360e-01 -5.908731e-02 1.726561e+01 +> Total dipole moment: 4 7.905407e+00 -1.945224e-01 -2.158466e-02 7.907829e+00 2.009354e+01 -4.944268e-01 -5.486274e-02 2.009970e+01 < Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 < Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02 < Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02 < Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01 < Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01 -> Electronic dipole moment: 0 6.828771e+00 -1.622191e-01 -1.307899e-02 6.830710e+00 1.735701e+01 -4.123200e-01 -3.324347e-02 1.736194e+01 -> Electronic dipole moment: 1 6.828771e+00 -1.622192e-01 -1.307899e-02 6.830710e+00 1.735701e+01 -4.123200e-01 -3.324347e-02 1.736194e+01 -> Electronic dipole moment: 2 6.830197e+00 -1.622395e-01 -1.307689e-02 6.832136e+00 1.736063e+01 -4.123718e-01 -3.323815e-02 1.736556e+01 -> Electronic dipole moment: 3 6.830120e+00 -1.622560e-01 -1.309160e-02 6.832060e+00 1.736044e+01 -4.124137e-01 -3.327554e-02 1.736537e+01 -> Electronic dipole moment: 4 7.945103e+00 -1.781827e-01 -1.143458e-02 7.947109e+00 2.019444e+01 -4.528953e-01 -2.906381e-02 2.019954e+01 +> Electronic dipole moment: 0 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 +> Electronic dipole moment: 1 6.828772e+00 -1.622209e-01 -1.305944e-02 6.830711e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 +> Electronic dipole moment: 2 6.830198e+00 -1.622413e-01 -1.305734e-02 6.832137e+00 1.736064e+01 -4.123763e-01 -3.318846e-02 1.736556e+01 +> Electronic dipole moment: 3 6.830120e+00 -1.622577e-01 -1.307205e-02 6.832060e+00 1.736044e+01 -4.124181e-01 -3.322584e-02 1.736537e+01 +> Electronic dipole moment: 4 7.945102e+00 -1.781880e-01 -1.140997e-02 7.947108e+00 2.019444e+01 -4.529089e-01 -2.900126e-02 2.019954e+01 < Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00 < Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00 < Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00 < Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 -> Transition dipole moment: 0 -> 1 -3.964212e-04 6.929165e-06 9.219491e-07 3.964828e-04 -1.007602e-03 1.761218e-05 2.343361e-06 1.007759e-03 -> Transition dipole moment: 0 -> 2 -3.889146e-02 6.478485e-04 -8.173886e-05 3.889694e-02 -9.885225e-02 1.646667e-03 -2.077595e-04 9.886619e-02 -> Transition dipole moment: 0 -> 3 -1.286273e-02 5.818148e-05 -4.400635e-03 1.359480e-02 -3.269380e-02 1.478826e-04 -1.118530e-02 3.455455e-02 -> Transition dipole moment: 0 -> 4 -1.090583e+00 1.948022e-02 -2.128651e-03 1.090759e+00 -2.771987e+00 4.951379e-02 -5.410492e-03 2.772434e+00 +> Transition dipole moment: 0 -> 1 -3.948469e-04 6.902353e-06 9.163740e-07 3.949083e-04 -1.003601e-03 1.754404e-05 2.329191e-06 1.003757e-03 +> Transition dipole moment: 0 -> 2 -3.890282e-02 6.481528e-04 -8.180874e-05 3.890830e-02 -9.888112e-02 1.647440e-03 -2.079371e-04 9.889506e-02 +> Transition dipole moment: 0 -> 3 -1.286320e-02 5.808884e-05 -4.400621e-03 1.359525e-02 -3.269501e-02 1.476471e-04 -1.118526e-02 3.455569e-02 +> Transition dipole moment: 0 -> 4 -1.090583e+00 1.948135e-02 -2.133282e-03 1.090759e+00 -2.771985e+00 4.951667e-02 -5.422263e-03 2.772433e+00 < Energy of MO: 0 occ -1.297320e+00 -3.530215e+01 < Energy of MO: 1 occ -8.478243e-01 -2.307066e+01 < Energy of MO: 2 occ -5.670846e-01 -1.543128e+01 @@ -115721,11 +115277,11 @@ < Core repulsion energy: 2.184397e+01 5.944094e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 -> Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 +> Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02 -> Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263030e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 +> Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02 @@ -115755,7 +115311,7 @@ < Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7) < Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7) < Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8) -> Excitation energies: 1 -5.235164e-02 -1.424572e+00 6.000114e-04 (6 -> 7) +> Excitation energies: 1 -5.235164e-02 -1.424572e+00 6.000125e-04 (6 -> 7) > Excitation energies: 2 -3.206372e-02 -8.725051e-01 2.401489e-02 (6 -> 7) > Excitation energies: 3 -2.113603e-02 -5.751452e-01 1.664840e-02 (6 -> 9) > Excitation energies: 4 2.529988e-02 6.884502e-01 9.784206e-01 (6 -> 7) @@ -115764,9 +115320,9 @@ < Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02 < Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02 < Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01 -> Total dipole moment: 0 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 +> Total dipole moment: 0 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 > Total dipole moment: 1 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844421e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739679e+01 -> Total dipole moment: 2 6.843084e+00 -1.660022e-01 -2.413303e-02 6.845139e+00 1.739339e+01 -4.219357e-01 -6.134007e-02 1.739861e+01 +> Total dipole moment: 2 6.843084e+00 -1.660022e-01 -2.413304e-02 6.845139e+00 1.739339e+01 -4.219357e-01 -6.134007e-02 1.739861e+01 > Total dipole moment: 3 6.843111e+00 -1.660047e-01 -2.413726e-02 6.845166e+00 1.739346e+01 -4.219419e-01 -6.135080e-02 1.739868e+01 > Total dipole moment: 4 7.976654e+00 -1.864818e-01 -2.315915e-02 7.978867e+00 2.027464e+01 -4.739895e-01 -5.886469e-02 2.028026e+01 < Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 @@ -115777,26 +115333,26 @@ > Electronic dipole moment: 0 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 > Electronic dipole moment: 1 6.847544e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985525e-01 -4.542217e-02 1.740935e+01 > Electronic dipole moment: 2 6.848262e+00 -1.568156e-01 -1.787000e-02 6.850081e+00 1.740655e+01 -3.985855e-01 -4.542103e-02 1.741117e+01 -> Electronic dipole moment: 3 6.848289e+00 -1.568180e-01 -1.787423e-02 6.850108e+00 1.740662e+01 -3.985917e-01 -4.543176e-02 1.741124e+01 -> Electronic dipole moment: 4 7.981832e+00 -1.772951e-01 -1.689612e-02 7.983819e+00 2.028780e+01 -4.506393e-01 -4.294565e-02 2.029285e+01 +> Electronic dipole moment: 3 6.848289e+00 -1.568180e-01 -1.787422e-02 6.850108e+00 1.740662e+01 -3.985917e-01 -4.543176e-02 1.741124e+01 +> Electronic dipole moment: 4 7.981832e+00 -1.772951e-01 -1.689611e-02 7.983819e+00 2.028780e+01 -4.506393e-01 -4.294565e-02 2.029285e+01 < Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00 < Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00 < Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00 < Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 -> Transition dipole moment: 0 -> 1 -6.624041e-04 1.661194e-05 2.335244e-06 6.626165e-04 -1.683664e-03 4.222334e-05 5.935600e-06 1.684204e-03 -> Transition dipole moment: 0 -> 2 -2.611075e-02 -1.452731e-04 -1.667559e-04 2.611168e-02 -6.636691e-02 -3.692475e-04 -4.238512e-04 6.636929e-02 -> Transition dipole moment: 0 -> 3 -1.159503e-02 -1.089429e-03 -2.838934e-03 1.198713e-02 -2.947164e-02 -2.769054e-03 -7.215852e-03 3.046824e-02 -> Transition dipole moment: 0 -> 4 -1.081409e+00 2.932443e-02 -4.041632e-04 1.081807e+00 -2.748668e+00 7.453528e-02 -1.027281e-03 2.749679e+00 +> Transition dipole moment: 0 -> 1 -6.624053e-04 1.661197e-05 2.335248e-06 6.626177e-04 -1.683667e-03 4.222341e-05 5.935608e-06 1.684206e-03 +> Transition dipole moment: 0 -> 2 -2.611074e-02 -1.452730e-04 -1.667563e-04 2.611168e-02 -6.636690e-02 -3.692471e-04 -4.238522e-04 6.636928e-02 +> Transition dipole moment: 0 -> 3 -1.159503e-02 -1.089430e-03 -2.838935e-03 1.198713e-02 -2.947164e-02 -2.769055e-03 -7.215854e-03 3.046824e-02 +> Transition dipole moment: 0 -> 4 -1.081409e+00 2.932443e-02 -4.041637e-04 1.081807e+00 -2.748668e+00 7.453528e-02 -1.027282e-03 2.749679e+00 < Beads kinetic 3.839799e-05 1.044871e-03 < Beads harmonic 1.657381e-04 4.509999e-03 -> Beads kinetic 5.571879e-02 1.516198e+00 -> Beads harmonic 7.016208e-05 1.909223e-03 +> Beads kinetic 5.571880e-02 1.516198e+00 +> Beads harmonic 7.016207e-05 1.909222e-03 < (inc. core rep.) -3.606216e+01 -9.813091e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.656701e-10 4.508150e-09 -> (inc. core rep.) 1.110808e+01 3.022685e+02 -> Total 1.116386e+01 3.037866e+02 -> Error 4.430085e-02 1.205497e+00 +> (inc. core rep.) 1.110808e+01 3.022686e+02 +> Total 1.116387e+01 3.037867e+02 +> Error 4.430003e-02 1.205475e+00 < Energy of MO: 0 occ -1.295211e+00 -3.524476e+01 < Energy of MO: 1 occ -8.485411e-01 -2.309016e+01 < Energy of MO: 2 occ -5.676341e-01 -1.544623e+01 @@ -115830,11 +115386,11 @@ < Core repulsion energy: 2.183416e+01 5.941426e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 -> Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339724e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946987e-02 1.730093e+01 +> Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 -> Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324823e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367365e-02 1.740415e+01 +> Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01 -> Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014901e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579621e-02 1.153682e-01 +> Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02 @@ -115864,7 +115420,7 @@ < Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7) < Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7) < Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8) -> Excitation energies: 1 -5.224185e-02 -1.421585e+00 3.688371e-04 (6 -> 7) +> Excitation energies: 1 -5.224185e-02 -1.421585e+00 3.688325e-04 (6 -> 7) > Excitation energies: 2 -3.291160e-02 -8.955775e-01 3.552735e-02 (6 -> 7) > Excitation energies: 3 -2.028048e-02 -5.518644e-01 3.313128e-02 (6 -> 8) > Excitation energies: 4 2.561230e-02 6.969518e-01 9.781339e-01 (6 -> 7) @@ -115873,29 +115429,29 @@ < Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01 < Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01 < Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01 -> Total dipole moment: 0 6.804309e+00 -1.791420e-01 -2.339724e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946987e-02 1.730093e+01 -> Total dipole moment: 1 6.804309e+00 -1.791420e-01 -2.339724e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946987e-02 1.730093e+01 -> Total dipole moment: 2 6.805794e+00 -1.791635e-01 -2.339515e-02 6.808192e+00 1.729861e+01 -4.553883e-01 -5.946455e-02 1.730470e+01 -> Total dipole moment: 3 6.805775e+00 -1.791824e-01 -2.341124e-02 6.808173e+00 1.729856e+01 -4.554363e-01 -5.950546e-02 1.730465e+01 -> Total dipole moment: 4 7.928204e+00 -1.954068e-01 -2.180595e-02 7.930641e+00 2.015149e+01 -4.966747e-01 -5.542520e-02 2.015768e+01 +> Total dipole moment: 0 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 +> Total dipole moment: 1 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 +> Total dipole moment: 2 6.805794e+00 -1.791635e-01 -2.339514e-02 6.808192e+00 1.729861e+01 -4.553883e-01 -5.946452e-02 1.730470e+01 +> Total dipole moment: 3 6.805775e+00 -1.791824e-01 -2.341123e-02 6.808173e+00 1.729856e+01 -4.554363e-01 -5.950543e-02 1.730465e+01 +> Total dipole moment: 4 7.928204e+00 -1.954068e-01 -2.180593e-02 7.930641e+00 2.015149e+01 -4.966747e-01 -5.542516e-02 2.015768e+01 < Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 < Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02 < Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02 < Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01 < Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01 -> Electronic dipole moment: 0 6.845372e+00 -1.626788e-01 -1.324823e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367365e-02 1.740415e+01 -> Electronic dipole moment: 1 6.845372e+00 -1.626788e-01 -1.324823e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367365e-02 1.740415e+01 -> Electronic dipole moment: 2 6.846856e+00 -1.627003e-01 -1.324614e-02 6.848802e+00 1.740298e+01 -4.135430e-01 -3.366833e-02 1.740792e+01 -> Electronic dipole moment: 3 6.846837e+00 -1.627192e-01 -1.326223e-02 6.848784e+00 1.740293e+01 -4.135910e-01 -3.370924e-02 1.740787e+01 -> Electronic dipole moment: 4 7.969266e+00 -1.789436e-01 -1.165694e-02 7.971284e+00 2.025586e+01 -4.548294e-01 -2.962898e-02 2.026099e+01 +> Electronic dipole moment: 0 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 +> Electronic dipole moment: 1 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 +> Electronic dipole moment: 2 6.846856e+00 -1.627003e-01 -1.324612e-02 6.848802e+00 1.740298e+01 -4.135430e-01 -3.366829e-02 1.740792e+01 +> Electronic dipole moment: 3 6.846837e+00 -1.627192e-01 -1.326222e-02 6.848784e+00 1.740293e+01 -4.135910e-01 -3.370920e-02 1.740787e+01 +> Electronic dipole moment: 4 7.969266e+00 -1.789436e-01 -1.165691e-02 7.971284e+00 2.025586e+01 -4.548294e-01 -2.962892e-02 2.026099e+01 < Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00 < Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00 < Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00 < Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 -> Transition dipole moment: 0 -> 1 -4.095656e-04 7.181041e-06 9.698866e-07 4.096297e-04 -1.041012e-03 1.825239e-05 2.465206e-06 1.041175e-03 -> Transition dipole moment: 0 -> 2 -3.940620e-02 6.579396e-04 -8.177307e-05 3.941178e-02 -1.001606e-01 1.672316e-03 -2.078465e-04 1.001748e-01 -> Transition dipole moment: 0 -> 3 -1.257660e-02 5.595566e-05 -4.566470e-03 1.338008e-02 -3.196653e-02 1.422251e-04 -1.160681e-02 3.400878e-02 -> Transition dipole moment: 0 -> 4 -1.086565e+00 1.946511e-02 -2.020366e-03 1.086741e+00 -2.761772e+00 4.947539e-02 -5.135260e-03 2.762220e+00 +> Transition dipole moment: 0 -> 1 -4.095606e-04 7.180953e-06 9.698721e-07 4.096247e-04 -1.040999e-03 1.825217e-05 2.465170e-06 1.041162e-03 +> Transition dipole moment: 0 -> 2 -3.940620e-02 6.579396e-04 -8.177342e-05 3.941178e-02 -1.001606e-01 1.672316e-03 -2.078474e-04 1.001748e-01 +> Transition dipole moment: 0 -> 3 -1.257660e-02 5.595529e-05 -4.566470e-03 1.338008e-02 -3.196652e-02 1.422242e-04 -1.160681e-02 3.400878e-02 +> Transition dipole moment: 0 -> 4 -1.086565e+00 1.946511e-02 -2.020372e-03 1.086741e+00 -2.761772e+00 4.947539e-02 -5.135274e-03 2.762220e+00 < Energy of MO: 0 occ -1.297309e+00 -3.530184e+01 < Energy of MO: 1 occ -8.478205e-01 -2.307056e+01 < Energy of MO: 2 occ -5.670775e-01 -1.543109e+01 @@ -115910,28 +115466,28 @@ < Energy of MO: 11 unocc 1.794643e-01 4.883510e+00 < Energy of MO: 12 unocc 1.913540e-01 5.207050e+00 < Energy of MO: 13 unocc 1.954195e-01 5.317679e+00 -> Energy of MO: 0 occ -3.506585e+00 -9.541979e+01 -> Energy of MO: 1 occ -3.057553e+00 -8.320092e+01 -> Energy of MO: 2 occ -2.760765e+00 -7.512485e+01 -> Energy of MO: 3 occ -2.757021e+00 -7.502295e+01 -> Energy of MO: 4 occ -2.662452e+00 -7.244957e+01 -> Energy of MO: 5 occ -2.596638e+00 -7.065868e+01 -> Energy of MO: 6 occ -2.540397e+00 -6.912826e+01 -> Energy of MO: 7 unocc -2.476496e+00 -6.738942e+01 -> Energy of MO: 8 unocc -2.441629e+00 -6.644063e+01 -> Energy of MO: 9 unocc -2.438337e+00 -6.635106e+01 -> Energy of MO: 10 unocc -2.385536e+00 -6.491425e+01 -> Energy of MO: 11 unocc -2.033236e+00 -5.532760e+01 +> Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 +> Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 +> Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 +> Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 +> Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 +> Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 +> Energy of MO: 6 occ -2.540397e+00 -6.912829e+01 +> Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 +> Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 +> Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 +> Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 +> Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 -> Energy of MO: 13 unocc -1.948274e+00 -5.301567e+01 +> Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 -> Electronic energy(SCF): 3.709292e+00 1.009358e+02 +> Electronic energy(SCF): 3.709298e+00 1.009360e+02 < Core repulsion energy: 2.185776e+01 5.947848e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 -> Total Dipole moment(SCF): 6.800527e+00 -1.331065e-01 -4.058997e-02 6.801951e+00 1.728522e+01 -3.383231e-01 -1.031694e-01 1.728884e+01 +> Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 < Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 -> Electronic Dipole moment(SCF): 6.850250e+00 -1.242382e-01 -1.489498e-03 6.851376e+00 1.741160e+01 -3.157821e-01 -3.785926e-03 1.741447e+01 +> Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 < Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01 > Core Dipole moment: -4.972261e-02 -8.868286e-03 -3.910047e-02 6.387355e-02 -1.263823e-01 -2.254094e-02 -9.938350e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01 @@ -115942,8 +115498,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157980e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552555e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157965e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -115965,38 +115521,38 @@ < Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7) < Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7) < Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8) -> Excitation energies: 1 -5.223311e-02 -1.421347e+00 7.714842e-03 (6 -> 7) -> Excitation energies: 2 -3.345849e-02 -9.104592e-01 2.093487e-02 (6 -> 7) -> Excitation energies: 3 -1.994610e-02 -5.427654e-01 2.735370e-02 (6 -> 8) -> Excitation energies: 4 2.503249e-02 6.811742e-01 9.788102e-01 (6 -> 7) +> Excitation energies: 1 -5.223275e-02 -1.421337e+00 7.719129e-03 (6 -> 7) +> Excitation energies: 2 -3.345863e-02 -9.104629e-01 2.092735e-02 (6 -> 7) +> Excitation energies: 3 -1.994574e-02 -5.427557e-01 2.735386e-02 (6 -> 8) +> Excitation energies: 4 2.503258e-02 6.811766e-01 9.788102e-01 (6 -> 7) < Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 < Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02 < Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01 < Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01 < Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01 -> Total dipole moment: 0 6.800527e+00 -1.331065e-01 -4.058997e-02 6.801951e+00 1.728522e+01 -3.383231e-01 -1.031694e-01 1.728884e+01 -> Total dipole moment: 1 6.800598e+00 -1.331070e-01 -4.058929e-02 6.802022e+00 1.728540e+01 -3.383242e-01 -1.031677e-01 1.728902e+01 -> Total dipole moment: 2 6.801069e+00 -1.331103e-01 -4.058511e-02 6.802493e+00 1.728660e+01 -3.383327e-01 -1.031571e-01 1.729022e+01 -> Total dipole moment: 3 6.801460e+00 -1.331269e-01 -4.059424e-02 6.802884e+00 1.728759e+01 -3.383749e-01 -1.031803e-01 1.729121e+01 -> Total dipole moment: 4 7.945735e+00 -1.404951e-01 -2.975452e-02 7.947033e+00 2.019605e+01 -3.571030e-01 -7.562846e-02 2.019935e+01 +> Total dipole moment: 0 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 +> Total dipole moment: 1 6.800598e+00 -1.331010e-01 -4.056375e-02 6.802021e+00 1.728540e+01 -3.383091e-01 -1.031028e-01 1.728902e+01 +> Total dipole moment: 2 6.801068e+00 -1.331044e-01 -4.055956e-02 6.802492e+00 1.728659e+01 -3.383176e-01 -1.030921e-01 1.729021e+01 +> Total dipole moment: 3 6.801459e+00 -1.331210e-01 -4.056869e-02 6.802883e+00 1.728759e+01 -3.383598e-01 -1.031153e-01 1.729121e+01 +> Total dipole moment: 4 7.945732e+00 -1.404860e-01 -2.972113e-02 7.947030e+00 2.019604e+01 -3.570798e-01 -7.554359e-02 2.019934e+01 < Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 < Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01 < Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01 < Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01 < Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01 -> Electronic dipole moment: 0 6.850250e+00 -1.242382e-01 -1.489498e-03 6.851376e+00 1.741160e+01 -3.157821e-01 -3.785926e-03 1.741447e+01 -> Electronic dipole moment: 1 6.850321e+00 -1.242387e-01 -1.488824e-03 6.851447e+00 1.741178e+01 -3.157833e-01 -3.784215e-03 1.741465e+01 -> Electronic dipole moment: 2 6.850792e+00 -1.242420e-01 -1.484641e-03 6.851918e+00 1.741298e+01 -3.157918e-01 -3.773581e-03 1.741584e+01 -> Electronic dipole moment: 3 6.851182e+00 -1.242586e-01 -1.493775e-03 6.852309e+00 1.741397e+01 -3.158340e-01 -3.796797e-03 1.741684e+01 -> Electronic dipole moment: 4 7.995458e+00 -1.316268e-01 9.345950e-03 7.996547e+00 2.032243e+01 -3.345621e-01 2.375504e-02 2.032520e+01 +> Electronic dipole moment: 0 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 +> Electronic dipole moment: 1 6.850320e+00 -1.242327e-01 -1.463279e-03 6.851447e+00 1.741178e+01 -3.157682e-01 -3.719284e-03 1.741464e+01 +> Electronic dipole moment: 2 6.850791e+00 -1.242361e-01 -1.459096e-03 6.851917e+00 1.741298e+01 -3.157766e-01 -3.708653e-03 1.741584e+01 +> Electronic dipole moment: 3 6.851182e+00 -1.242527e-01 -1.468220e-03 6.852309e+00 1.741397e+01 -3.158188e-01 -3.731844e-03 1.741683e+01 +> Electronic dipole moment: 4 7.995455e+00 -1.316177e-01 9.379340e-03 7.996544e+00 2.032242e+01 -3.345389e-01 2.383991e-02 2.032519e+01 < Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00 < Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00 < Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00 < Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 -> Transition dipole moment: 0 -> 1 -8.483259e-03 7.705875e-05 -7.256199e-05 8.483920e-03 -2.156230e-02 1.958638e-04 -1.844342e-04 2.156398e-02 -> Transition dipole moment: 0 -> 2 -2.296535e-02 3.143126e-05 -7.224886e-04 2.297674e-02 -5.837211e-02 7.989031e-05 -1.836383e-03 5.840105e-02 -> Transition dipole moment: 0 -> 3 -6.832874e-03 -5.992365e-04 -3.827162e-03 7.854580e-03 -1.736744e-02 -1.523107e-03 -9.727677e-03 1.996435e-02 -> Transition dipole moment: 0 -> 4 -1.076434e+00 1.021019e-02 -1.179225e-02 1.076547e+00 -2.736023e+00 2.595171e-02 -2.997292e-02 2.736311e+00 +> Transition dipole moment: 0 -> 1 -8.487985e-03 7.708614e-05 -7.267040e-05 8.488646e-03 -2.157431e-02 1.959335e-04 -1.847098e-04 2.157599e-02 +> Transition dipole moment: 0 -> 2 -2.295714e-02 3.117891e-05 -7.228834e-04 2.296854e-02 -5.835125e-02 7.924890e-05 -1.837387e-03 5.838022e-02 +> Transition dipole moment: 0 -> 3 -6.829864e-03 -5.995094e-04 -3.827166e-03 7.851984e-03 -1.735979e-02 -1.523801e-03 -9.727687e-03 1.995776e-02 +> Transition dipole moment: 0 -> 4 -1.076435e+00 1.020868e-02 -1.179903e-02 1.076549e+00 -2.736027e+00 2.594788e-02 -2.999015e-02 2.736314e+00 < Energy of MO: 0 occ -1.296100e+00 -3.526897e+01 < Energy of MO: 1 occ -8.481262e-01 -2.307887e+01 < Energy of MO: 2 occ -5.675470e-01 -1.544386e+01 @@ -116012,7 +115568,7 @@ < Energy of MO: 12 unocc 1.897731e-01 5.164029e+00 < Energy of MO: 13 unocc 1.963898e-01 5.344082e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 -> Energy of MO: 1 occ -3.059163e+00 -8.324472e+01 +> Energy of MO: 1 occ -3.059163e+00 -8.324471e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 @@ -116030,11 +115586,11 @@ < Core repulsion energy: 2.184382e+01 5.944055e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 -> Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429340e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174767e-02 1.743524e+01 +> Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 -> Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803436e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583878e-02 1.745121e+01 +> Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02 -> Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259040e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590890e-02 3.305272e-02 +> Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02 @@ -116064,48 +115620,48 @@ < Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7) < Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7) < Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8) -> Excitation energies: 1 -5.222262e-02 -1.421061e+00 5.941688e-04 (6 -> 7) -> Excitation energies: 2 -3.153650e-02 -8.581587e-01 2.449117e-02 (6 -> 7) -> Excitation energies: 3 -2.145063e-02 -5.837060e-01 1.845637e-02 (6 -> 9) +> Excitation energies: 1 -5.222262e-02 -1.421061e+00 5.941722e-04 (6 -> 7) +> Excitation energies: 2 -3.153650e-02 -8.581587e-01 2.449118e-02 (6 -> 7) +> Excitation energies: 3 -2.145063e-02 -5.837060e-01 1.845638e-02 (6 -> 9) > Excitation energies: 4 2.504534e-02 6.815238e-01 9.785808e-01 (6 -> 7) < Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 < Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02 < Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02 < Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02 < Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01 -> Total dipole moment: 0 6.857481e+00 -1.667483e-01 -2.429340e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174767e-02 1.743524e+01 -> Total dipole moment: 1 6.857482e+00 -1.667483e-01 -2.429340e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174767e-02 1.743525e+01 -> Total dipole moment: 2 6.858233e+00 -1.667621e-01 -2.429298e-02 6.860304e+00 1.743189e+01 -4.238671e-01 -6.174661e-02 1.743716e+01 -> Total dipole moment: 3 6.858315e+00 -1.667659e-01 -2.429788e-02 6.860385e+00 1.743210e+01 -4.238767e-01 -6.175907e-02 1.743736e+01 -> Total dipole moment: 4 7.999229e+00 -1.876581e-01 -2.339966e-02 8.001464e+00 2.033202e+01 -4.769793e-01 -5.947601e-02 2.033770e+01 +> Total dipole moment: 0 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 +> Total dipole moment: 1 6.857482e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743525e+01 +> Total dipole moment: 2 6.858233e+00 -1.667621e-01 -2.429296e-02 6.860304e+00 1.743189e+01 -4.238671e-01 -6.174657e-02 1.743716e+01 +> Total dipole moment: 3 6.858315e+00 -1.667659e-01 -2.429786e-02 6.860385e+00 1.743210e+01 -4.238767e-01 -6.175902e-02 1.743736e+01 +> Total dipole moment: 4 7.999229e+00 -1.876581e-01 -2.339963e-02 8.001464e+00 2.033202e+01 -4.769794e-01 -5.947595e-02 2.033770e+01 < Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 < Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02 < Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02 < Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02 < Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01 -> Electronic dipole moment: 0 6.864004e+00 -1.574006e-01 -1.803436e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583878e-02 1.745121e+01 -> Electronic dipole moment: 1 6.864005e+00 -1.574007e-01 -1.803436e-02 6.865833e+00 1.744656e+01 -4.000726e-01 -4.583878e-02 1.745121e+01 -> Electronic dipole moment: 2 6.864756e+00 -1.574144e-01 -1.803394e-02 6.866584e+00 1.744847e+01 -4.001077e-01 -4.583772e-02 1.745312e+01 -> Electronic dipole moment: 3 6.864838e+00 -1.574182e-01 -1.803884e-02 6.866666e+00 1.744868e+01 -4.001172e-01 -4.585017e-02 1.745333e+01 -> Electronic dipole moment: 4 8.005752e+00 -1.783104e-01 -1.714062e-02 8.007756e+00 2.034860e+01 -4.532199e-01 -4.356712e-02 2.035369e+01 +> Electronic dipole moment: 0 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 +> Electronic dipole moment: 1 6.864005e+00 -1.574007e-01 -1.803434e-02 6.865833e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 +> Electronic dipole moment: 2 6.864756e+00 -1.574144e-01 -1.803392e-02 6.866584e+00 1.744847e+01 -4.001077e-01 -4.583766e-02 1.745312e+01 +> Electronic dipole moment: 3 6.864838e+00 -1.574182e-01 -1.803882e-02 6.866666e+00 1.744868e+01 -4.001172e-01 -4.585011e-02 1.745333e+01 +> Electronic dipole moment: 4 8.005752e+00 -1.783104e-01 -1.714059e-02 8.007756e+00 2.034860e+01 -4.532199e-01 -4.356704e-02 2.035369e+01 < Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00 < Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00 < Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00 < Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 -> Transition dipole moment: 0 -> 1 -6.533547e-04 1.642433e-05 2.334843e-06 6.535653e-04 -1.660662e-03 4.174650e-05 5.934580e-06 1.661198e-03 -> Transition dipole moment: 0 -> 2 -2.652618e-02 -1.409534e-04 -1.612857e-04 2.652705e-02 -6.742284e-02 -3.582678e-04 -4.099474e-04 6.742504e-02 -> Transition dipole moment: 0 -> 3 -1.141458e-02 -1.069391e-03 -3.050409e-03 1.186344e-02 -2.901299e-02 -2.718121e-03 -7.753368e-03 3.015388e-02 -> Transition dipole moment: 0 -> 4 -1.077280e+00 2.924233e-02 -2.997444e-04 1.077677e+00 -2.738174e+00 7.432659e-02 -7.618745e-04 2.739183e+00 +> Transition dipole moment: 0 -> 1 -6.533584e-04 1.642443e-05 2.334851e-06 6.535690e-04 -1.660672e-03 4.174674e-05 5.934601e-06 1.661207e-03 +> Transition dipole moment: 0 -> 2 -2.652620e-02 -1.409534e-04 -1.612850e-04 2.652706e-02 -6.742288e-02 -3.582680e-04 -4.099457e-04 6.742508e-02 +> Transition dipole moment: 0 -> 3 -1.141458e-02 -1.069390e-03 -3.050408e-03 1.186344e-02 -2.901298e-02 -2.718120e-03 -7.753365e-03 3.015387e-02 +> Transition dipole moment: 0 -> 4 -1.077280e+00 2.924233e-02 -2.997523e-04 1.077677e+00 -2.738174e+00 7.432660e-02 -7.618945e-04 2.739183e+00 < Beads kinetic 6.825489e-05 1.857325e-03 < Beads harmonic 1.654776e-04 4.502911e-03 > Beads kinetic 9.882047e-02 2.689063e+00 -> Beads harmonic 7.016490e-05 1.909299e-03 +> Beads harmonic 7.016489e-05 1.909299e-03 < (inc. core rep.) -3.606219e+01 -9.813099e+02 < Total -3.606196e+01 -9.813036e+02 < Error 3.619363e-10 9.848866e-09 -> (inc. core rep.) 1.103032e+01 3.001528e+02 -> Total 1.112921e+01 3.028438e+02 -> Error 7.895076e-02 2.148377e+00 +> (inc. core rep.) 1.103033e+01 3.001530e+02 +> Total 1.112922e+01 3.028440e+02 +> Error 7.894549e-02 2.148233e+00 < Energy of MO: 0 occ -1.295197e+00 -3.524440e+01 < Energy of MO: 1 occ -8.485358e-01 -2.309002e+01 < Energy of MO: 2 occ -5.676256e-01 -1.544600e+01 @@ -116139,11 +115695,11 @@ < Core repulsion energy: 2.183397e+01 5.941372e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 -> Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362609e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005155e-02 1.735070e+01 +> Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 -> Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350991e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433878e-02 1.745838e+01 +> Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01 -> Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011618e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571276e-02 1.195599e-01 +> Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02 @@ -116173,38 +115729,38 @@ < Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7) < Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7) < Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8) -> Excitation energies: 1 -5.207557e-02 -1.417060e+00 3.900772e-04 (6 -> 7) +> Excitation energies: 1 -5.207557e-02 -1.417060e+00 3.900705e-04 (6 -> 7) > Excitation energies: 2 -3.223349e-02 -8.771248e-01 3.630748e-02 (6 -> 7) -> Excitation energies: 3 -2.069175e-02 -5.630557e-01 3.506362e-02 (6 -> 8) +> Excitation energies: 3 -2.069175e-02 -5.630556e-01 3.506362e-02 (6 -> 8) > Excitation energies: 4 2.527962e-02 6.878990e-01 9.783203e-01 (6 -> 7) < Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 < Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01 < Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01 < Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01 < Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01 -> Total dipole moment: 0 6.823878e+00 -1.798954e-01 -2.362609e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005155e-02 1.735070e+01 -> Total dipole moment: 1 6.823879e+00 -1.798954e-01 -2.362609e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005154e-02 1.735070e+01 -> Total dipole moment: 2 6.825442e+00 -1.799183e-01 -2.362402e-02 6.827854e+00 1.734855e+01 -4.573068e-01 -6.004628e-02 1.735468e+01 -> Total dipole moment: 3 6.825500e+00 -1.799404e-01 -2.364198e-02 6.827912e+00 1.734869e+01 -4.573629e-01 -6.009192e-02 1.735483e+01 -> Total dipole moment: 4 7.957461e+00 -1.965394e-01 -2.211700e-02 7.959919e+00 2.022585e+01 -4.995535e-01 -5.621581e-02 2.023210e+01 +> Total dipole moment: 0 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 +> Total dipole moment: 1 6.823879e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 +> Total dipole moment: 2 6.825442e+00 -1.799183e-01 -2.362400e-02 6.827854e+00 1.734855e+01 -4.573068e-01 -6.004624e-02 1.735468e+01 +> Total dipole moment: 3 6.825500e+00 -1.799404e-01 -2.364196e-02 6.827912e+00 1.734869e+01 -4.573629e-01 -6.009188e-02 1.735483e+01 +> Total dipole moment: 4 7.957461e+00 -1.965394e-01 -2.211697e-02 7.959919e+00 2.022585e+01 -4.995535e-01 -5.621574e-02 2.023210e+01 < Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 < Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02 < Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02 < Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01 < Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01 -> Electronic dipole moment: 0 6.866701e+00 -1.632663e-01 -1.350991e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433878e-02 1.745838e+01 -> Electronic dipole moment: 1 6.866701e+00 -1.632663e-01 -1.350991e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433878e-02 1.745838e+01 -> Electronic dipole moment: 2 6.868264e+00 -1.632892e-01 -1.350784e-02 6.870218e+00 1.745739e+01 -4.150399e-01 -3.433352e-02 1.746236e+01 -> Electronic dipole moment: 3 6.868322e+00 -1.633113e-01 -1.352580e-02 6.870277e+00 1.745754e+01 -4.150960e-01 -3.437916e-02 1.746251e+01 -> Electronic dipole moment: 4 8.000283e+00 -1.799104e-01 -1.200082e-02 8.002315e+00 2.033470e+01 -4.572867e-01 -3.050304e-02 2.033986e+01 +> Electronic dipole moment: 0 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 +> Electronic dipole moment: 1 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 +> Electronic dipole moment: 2 6.868264e+00 -1.632892e-01 -1.350782e-02 6.870218e+00 1.745739e+01 -4.150399e-01 -3.433345e-02 1.746236e+01 +> Electronic dipole moment: 3 6.868322e+00 -1.633113e-01 -1.352577e-02 6.870277e+00 1.745754e+01 -4.150960e-01 -3.437909e-02 1.746251e+01 +> Electronic dipole moment: 4 8.000283e+00 -1.799104e-01 -1.200078e-02 8.002315e+00 2.033470e+01 -4.572867e-01 -3.050295e-02 2.033986e+01 < Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00 < Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00 < Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00 < Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 -> Transition dipole moment: 0 -> 1 -4.309484e-04 7.583777e-06 1.048468e-06 4.310164e-04 -1.095362e-03 1.927604e-05 2.664940e-06 1.095535e-03 -> Transition dipole moment: 0 -> 2 -4.006513e-02 6.706113e-04 -8.181827e-05 4.007083e-02 -1.018354e-01 1.704524e-03 -2.079613e-04 1.018499e-01 -> Transition dipole moment: 0 -> 3 -1.220154e-02 5.350682e-05 -4.767053e-03 1.309982e-02 -3.101324e-02 1.360008e-04 -1.211664e-02 3.329643e-02 -> Transition dipole moment: 0 -> 4 -1.081241e+00 1.943826e-02 -1.872273e-03 1.081418e+00 -2.748242e+00 4.940714e-02 -4.758844e-03 2.748690e+00 +> Transition dipole moment: 0 -> 1 -4.309409e-04 7.583646e-06 1.048446e-06 4.310089e-04 -1.095343e-03 1.927571e-05 2.664884e-06 1.095516e-03 +> Transition dipole moment: 0 -> 2 -4.006514e-02 6.706113e-04 -8.181879e-05 4.007083e-02 -1.018354e-01 1.704524e-03 -2.079627e-04 1.018499e-01 +> Transition dipole moment: 0 -> 3 -1.220154e-02 5.350625e-05 -4.767053e-03 1.309982e-02 -3.101323e-02 1.359993e-04 -1.211664e-02 3.329643e-02 +> Transition dipole moment: 0 -> 4 -1.081241e+00 1.943826e-02 -1.872281e-03 1.081418e+00 -2.748242e+00 4.940714e-02 -4.758866e-03 2.748690e+00 < Energy of MO: 0 occ -1.297294e+00 -3.530145e+01 < Energy of MO: 1 occ -8.478157e-01 -2.307042e+01 < Energy of MO: 2 occ -5.670684e-01 -1.543084e+01 @@ -116238,11 +115794,11 @@ < Core repulsion energy: 2.185756e+01 5.947791e+02 > Core repulsion energy: 2.178055e+01 5.926838e+02 < Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 -> Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397623e-01 -1.024601e-01 1.733784e+01 +> Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 < Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 -> Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197527e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043811e-03 1.746791e+01 +> Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 < Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01 -> Core Dipole moment: -5.147108e-02 -9.008805e-03 -3.911339e-02 6.527088e-02 -1.308265e-01 -2.289810e-02 -9.941633e-02 1.659021e-01 +> Core Dipole moment: -5.147108e-02 -9.008800e-03 -3.911341e-02 6.527089e-02 -1.308265e-01 -2.289809e-02 -9.941638e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02 @@ -116274,38 +115830,38 @@ < Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7) < Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7) < Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8) -> Excitation energies: 1 -5.207123e-02 -1.416942e+00 7.725185e-03 (6 -> 7) -> Excitation energies: 2 -3.275734e-02 -8.913796e-01 2.159138e-02 (6 -> 7) -> Excitation energies: 3 -2.035672e-02 -5.539389e-01 2.929007e-02 (6 -> 8) +> Excitation energies: 1 -5.207123e-02 -1.416942e+00 7.725193e-03 (6 -> 7) +> Excitation energies: 2 -3.275734e-02 -8.913796e-01 2.159137e-02 (6 -> 7) +> Excitation energies: 3 -2.035672e-02 -5.539388e-01 2.929007e-02 (6 -> 8) > Excitation energies: 4 2.470210e-02 6.721838e-01 9.790094e-01 (6 -> 7) < Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 < Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02 < Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01 < Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01 < Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01 -> Total dipole moment: 0 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397623e-01 -1.024601e-01 1.733784e+01 +> Total dipole moment: 0 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 > Total dipole moment: 1 6.819873e+00 -1.336732e-01 -4.031023e-02 6.821302e+00 1.733439e+01 -3.397635e-01 -1.024584e-01 1.733802e+01 -> Total dipole moment: 2 6.820381e+00 -1.336769e-01 -4.030568e-02 6.821810e+00 1.733568e+01 -3.397728e-01 -1.024468e-01 1.733932e+01 -> Total dipole moment: 3 6.820869e+00 -1.336962e-01 -4.031570e-02 6.822298e+00 1.733692e+01 -3.398218e-01 -1.024723e-01 1.734056e+01 -> Total dipole moment: 4 7.974251e+00 -1.413140e-01 -2.934446e-02 7.975557e+00 2.026853e+01 -3.591844e-01 -7.458619e-02 2.027185e+01 +> Total dipole moment: 2 6.820381e+00 -1.336769e-01 -4.030568e-02 6.821810e+00 1.733568e+01 -3.397727e-01 -1.024468e-01 1.733932e+01 +> Total dipole moment: 3 6.820869e+00 -1.336961e-01 -4.031570e-02 6.822298e+00 1.733692e+01 -3.398218e-01 -1.024723e-01 1.734056e+01 +> Total dipole moment: 4 7.974251e+00 -1.413140e-01 -2.934445e-02 7.975557e+00 2.026853e+01 -3.591844e-01 -7.458616e-02 2.027185e+01 < Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 < Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01 < Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01 < Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01 < Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01 -> Electronic dipole moment: 0 6.871272e+00 -1.246639e-01 -1.197527e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043811e-03 1.746791e+01 -> Electronic dipole moment: 1 6.871344e+00 -1.246644e-01 -1.196844e-03 6.872475e+00 1.746522e+01 -3.168654e-01 -3.042075e-03 1.746809e+01 -> Electronic dipole moment: 2 6.871852e+00 -1.246681e-01 -1.192290e-03 6.872983e+00 1.746651e+01 -3.168747e-01 -3.030500e-03 1.746938e+01 -> Electronic dipole moment: 3 6.872340e+00 -1.246873e-01 -1.202318e-03 6.873471e+00 1.746775e+01 -3.169237e-01 -3.055987e-03 1.747063e+01 -> Electronic dipole moment: 4 8.025722e+00 -1.323052e-01 9.768927e-03 8.026818e+00 2.039935e+01 -3.362863e-01 2.483014e-02 2.040214e+01 +> Electronic dipole moment: 0 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 +> Electronic dipole moment: 1 6.871344e+00 -1.246644e-01 -1.196822e-03 6.872475e+00 1.746522e+01 -3.168654e-01 -3.042018e-03 1.746809e+01 +> Electronic dipole moment: 2 6.871852e+00 -1.246681e-01 -1.192268e-03 6.872983e+00 1.746651e+01 -3.168746e-01 -3.030443e-03 1.746938e+01 +> Electronic dipole moment: 3 6.872340e+00 -1.246873e-01 -1.202295e-03 6.873471e+00 1.746775e+01 -3.169237e-01 -3.055930e-03 1.747063e+01 +> Electronic dipole moment: 4 8.025722e+00 -1.323052e-01 9.768958e-03 8.026818e+00 2.039935e+01 -3.362863e-01 2.483022e-02 2.040214e+01 < Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00 < Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00 < Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00 < Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 -> Transition dipole moment: 0 -> 1 -8.449692e-03 7.736944e-05 -7.198289e-05 8.450353e-03 -2.147698e-02 1.966535e-04 -1.829623e-04 2.147866e-02 -> Transition dipole moment: 0 -> 2 -2.356196e-02 4.031053e-05 -7.205704e-04 2.357301e-02 -5.988854e-02 1.024592e-04 -1.831508e-03 5.991663e-02 -> Transition dipole moment: 0 -> 3 -6.949550e-03 -6.250945e-04 -4.039215e-03 8.062397e-03 -1.766400e-02 -1.588832e-03 -1.026666e-02 2.049257e-02 -> Transition dipole moment: 0 -> 4 -1.070952e+00 1.021516e-02 -1.172493e-02 1.071065e+00 -2.722090e+00 2.596435e-02 -2.980181e-02 2.722377e+00 +> Transition dipole moment: 0 -> 1 -8.449701e-03 7.736950e-05 -7.198305e-05 8.450362e-03 -2.147700e-02 1.966537e-04 -1.829627e-04 2.147868e-02 +> Transition dipole moment: 0 -> 2 -2.356195e-02 4.031025e-05 -7.205708e-04 2.357300e-02 -5.988852e-02 1.024584e-04 -1.831509e-03 5.991660e-02 +> Transition dipole moment: 0 -> 3 -6.949546e-03 -6.250952e-04 -4.039215e-03 8.062393e-03 -1.766399e-02 -1.588834e-03 -1.026666e-02 2.049256e-02 +> Transition dipole moment: 0 -> 4 -1.070952e+00 1.021516e-02 -1.172494e-02 1.071065e+00 -2.722090e+00 2.596435e-02 -2.980183e-02 2.722377e+00 < Energy of MO: 0 occ -1.296088e+00 -3.526863e+01 < Energy of MO: 1 occ -8.481212e-01 -2.307874e+01 < Energy of MO: 2 occ -5.675359e-01 -1.544356e+01 @@ -116339,11 +115895,11 @@ < Core repulsion energy: 2.184364e+01 5.944004e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 -> Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447044e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219766e-02 1.748462e+01 +> Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 < Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 -> Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821646e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630163e-02 1.750496e+01 +> Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02 -> Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253979e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589603e-02 3.581191e-02 +> Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02 @@ -116373,7 +115929,7 @@ < Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7) < Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7) < Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8) -> Excitation energies: 1 -5.205789e-02 -1.416579e+00 5.909581e-04 (6 -> 7) +> Excitation energies: 1 -5.205789e-02 -1.416579e+00 5.909640e-04 (6 -> 7) > Excitation energies: 2 -3.084860e-02 -8.394399e-01 2.511752e-02 (6 -> 7) > Excitation energies: 3 -2.185332e-02 -5.946639e-01 2.072867e-02 (6 -> 9) > Excitation energies: 4 2.471784e-02 6.726120e-01 9.787839e-01 (6 -> 7) @@ -116382,29 +115938,29 @@ < Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02 < Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02 < Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01 -> Total dipole moment: 0 6.876888e+00 -1.677238e-01 -2.447044e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219766e-02 1.748462e+01 -> Total dipole moment: 1 6.876888e+00 -1.677238e-01 -2.447044e-02 6.878977e+00 1.747931e+01 -4.263116e-01 -6.219766e-02 1.748462e+01 -> Total dipole moment: 2 6.877684e+00 -1.677387e-01 -2.447006e-02 6.879773e+00 1.748133e+01 -4.263493e-01 -6.219671e-02 1.748664e+01 -> Total dipole moment: 3 6.877843e+00 -1.677443e-01 -2.447589e-02 6.879932e+00 1.748174e+01 -4.263635e-01 -6.221152e-02 1.748705e+01 -> Total dipole moment: 4 8.028169e+00 -1.891641e-01 -2.367241e-02 8.030432e+00 2.040557e+01 -4.808073e-01 -6.016928e-02 2.041133e+01 +> Total dipole moment: 0 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 +> Total dipole moment: 1 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878977e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 +> Total dipole moment: 2 6.877684e+00 -1.677387e-01 -2.447004e-02 6.879773e+00 1.748133e+01 -4.263493e-01 -6.219665e-02 1.748664e+01 +> Total dipole moment: 3 6.877843e+00 -1.677443e-01 -2.447587e-02 6.879932e+00 1.748174e+01 -4.263635e-01 -6.221146e-02 1.748705e+01 +> Total dipole moment: 4 8.028169e+00 -1.891641e-01 -2.367238e-02 8.030432e+00 2.040557e+01 -4.808073e-01 -6.016919e-02 2.041133e+01 < Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 < Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02 < Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02 < Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02 < Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01 -> Electronic dipole moment: 0 6.885141e+00 -1.581691e-01 -1.821646e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630163e-02 1.750496e+01 -> Electronic dipole moment: 1 6.885141e+00 -1.581691e-01 -1.821646e-02 6.886982e+00 1.750029e+01 -4.020258e-01 -4.630163e-02 1.750496e+01 -> Electronic dipole moment: 2 6.885937e+00 -1.581839e-01 -1.821608e-02 6.887778e+00 1.750231e+01 -4.020635e-01 -4.630068e-02 1.750699e+01 -> Electronic dipole moment: 3 6.886096e+00 -1.581895e-01 -1.822191e-02 6.887937e+00 1.750271e+01 -4.020777e-01 -4.631549e-02 1.750739e+01 -> Electronic dipole moment: 4 8.036422e+00 -1.796093e-01 -1.741843e-02 8.038447e+00 2.042655e+01 -4.565215e-01 -4.427325e-02 2.043170e+01 +> Electronic dipole moment: 0 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 +> Electronic dipole moment: 1 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886982e+00 1.750029e+01 -4.020258e-01 -4.630156e-02 1.750496e+01 +> Electronic dipole moment: 2 6.885937e+00 -1.581839e-01 -1.821605e-02 6.887778e+00 1.750231e+01 -4.020635e-01 -4.630060e-02 1.750699e+01 +> Electronic dipole moment: 3 6.886096e+00 -1.581895e-01 -1.822188e-02 6.887937e+00 1.750271e+01 -4.020777e-01 -4.631541e-02 1.750739e+01 +> Electronic dipole moment: 4 8.036422e+00 -1.796093e-01 -1.741839e-02 8.038447e+00 2.042655e+01 -4.565215e-01 -4.427314e-02 2.043170e+01 < Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00 < Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00 < Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00 < Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 -> Transition dipole moment: 0 -> 1 -6.464126e-04 1.629813e-05 2.343876e-06 6.466223e-04 -1.643017e-03 4.142573e-05 5.957540e-06 1.643550e-03 -> Transition dipole moment: 0 -> 2 -2.706589e-02 -1.348035e-04 -1.551503e-04 2.706667e-02 -6.879465e-02 -3.426363e-04 -3.943527e-04 6.879664e-02 -> Transition dipole moment: 0 -> 3 -1.116918e-02 -1.045052e-03 -3.308700e-03 1.169574e-02 -2.838924e-02 -2.656258e-03 -8.409878e-03 2.972761e-02 -> Transition dipole moment: 0 -> 4 -1.071823e+00 2.913142e-02 -1.751864e-04 1.072219e+00 -2.724303e+00 7.404469e-02 -4.452795e-04 2.725310e+00 +> Transition dipole moment: 0 -> 1 -6.464191e-04 1.629830e-05 2.343893e-06 6.466288e-04 -1.643034e-03 4.142614e-05 5.957582e-06 1.643567e-03 +> Transition dipole moment: 0 -> 2 -2.706589e-02 -1.348036e-04 -1.551505e-04 2.706667e-02 -6.879465e-02 -3.426366e-04 -3.943532e-04 6.879664e-02 +> Transition dipole moment: 0 -> 3 -1.116918e-02 -1.045053e-03 -3.308700e-03 1.169573e-02 -2.838923e-02 -2.656259e-03 -8.409878e-03 2.972760e-02 +> Transition dipole moment: 0 -> 4 -1.071823e+00 2.913142e-02 -1.751957e-04 1.072219e+00 -2.724303e+00 7.404469e-02 -4.453032e-04 2.725310e+00 < Beads kinetic 1.066309e-04 2.901598e-03 < Beads harmonic 1.651443e-04 4.493841e-03 > Beads kinetic 1.539384e-01 4.188910e+00 @@ -116414,7 +115970,7 @@ < Error 6.995009e-10 1.903454e-08 > (inc. core rep.) 1.093046e+01 2.974352e+02 > Total 1.108447e+01 3.016261e+02 -> Error 1.236999e-01 3.366072e+00 +> Error 1.237016e-01 3.366118e+00 @@ -119233,26 +118789,26 @@ < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 -> Energy of MO: 0 occ -3.510045e+00 -9.551396e+01 -> Energy of MO: 1 occ -3.065411e+00 -8.341475e+01 -> Energy of MO: 2 occ -2.785451e+00 -7.579658e+01 -> Energy of MO: 3 occ -2.783611e+00 -7.574650e+01 -> Energy of MO: 4 occ -2.689212e+00 -7.317777e+01 -> Energy of MO: 5 occ -2.630754e+00 -7.158703e+01 -> Energy of MO: 6 occ -2.562925e+00 -6.974129e+01 -> Energy of MO: 7 unocc -2.502274e+00 -6.809089e+01 -> Energy of MO: 8 unocc -2.483356e+00 -6.757609e+01 -> Energy of MO: 9 unocc -2.481354e+00 -6.752161e+01 -> Energy of MO: 10 unocc -2.419835e+00 -6.584758e+01 -> Energy of MO: 11 unocc -2.080647e+00 -5.661775e+01 -> Energy of MO: 12 unocc -2.024324e+00 -5.508509e+01 -> Energy of MO: 13 unocc -2.005300e+00 -5.456743e+01 +> Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 +> Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 +> Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 +> Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 +> Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 +> Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 +> Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 +> Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 +> Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 +> Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 +> Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 +> Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 +> Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 +> Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 -> Electronic energy(SCF): 4.142192e+00 1.127157e+02 +> Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 -> Total Dipole moment(SCF): 6.569507e+00 -1.642169e-01 -1.819596e-02 6.571584e+00 1.669802e+01 -4.173977e-01 -4.624954e-02 1.670330e+01 +> Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 -> Electronic Dipole moment(SCF): 6.597193e+00 -1.528813e-01 -4.051563e-03 6.598966e+00 1.676840e+01 -3.885856e-01 -1.029805e-02 1.677290e+01 +> Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 @@ -119261,7 +118817,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642264e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -119271,8 +118827,8 @@ > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 -> (inc. core rep. and vdW): 4.142192e+00 1.127157e+02 -> Total: 4.142192e+00 1.127157e+02 +> (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 +> Total: 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274464e-01 -2.251614e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 @@ -119287,32 +118843,32 @@ < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 -> Energy of MO: 0 occ -3.509450e+00 -9.549776e+01 -> Energy of MO: 1 occ -3.064964e+00 -8.340259e+01 -> Energy of MO: 2 occ -2.785043e+00 -7.578549e+01 +> Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 +> Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 +> Energy of MO: 2 occ -2.785043e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783204e+00 -7.573543e+01 -> Energy of MO: 4 occ -2.688795e+00 -7.316643e+01 -> Energy of MO: 5 occ -2.630331e+00 -7.157553e+01 -> Energy of MO: 6 occ -2.562529e+00 -6.973053e+01 +> Energy of MO: 4 occ -2.688795e+00 -7.316642e+01 +> Energy of MO: 5 occ -2.630331e+00 -7.157552e+01 +> Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501911e+00 -6.808100e+01 -> Energy of MO: 8 unocc -2.482946e+00 -6.756493e+01 +> Energy of MO: 8 unocc -2.482945e+00 -6.756493e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751047e+01 -> Energy of MO: 10 unocc -2.419395e+00 -6.583562e+01 -> Energy of MO: 11 unocc -2.080176e+00 -5.660493e+01 -> Energy of MO: 12 unocc -2.023854e+00 -5.507230e+01 -> Energy of MO: 13 unocc -2.004818e+00 -5.455431e+01 +> Energy of MO: 10 unocc -2.419395e+00 -6.583561e+01 +> Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 +> Energy of MO: 12 unocc -2.023853e+00 -5.507230e+01 +> Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 -> Electronic energy(SCF): 4.138594e+00 1.126178e+02 +> Electronic energy(SCF): 4.138591e+00 1.126177e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946249e+02 < Empirical van der Waals correction: -1.839024e-03 -5.004280e-02 > Empirical van der Waals correction: -1.838717e-03 -5.003443e-02 < Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01 -> Total Dipole moment(SCF): 6.571678e+00 -1.642993e-01 -1.819140e-02 6.573757e+00 1.670354e+01 -4.176072e-01 -4.623795e-02 1.670883e+01 +> Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820392e-02 6.573758e+00 1.670355e+01 -4.176065e-01 -4.626975e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02 -> Electronic Dipole moment(SCF): 6.599548e+00 -1.529472e-01 -4.048479e-03 6.601321e+00 1.677438e+01 -3.887531e-01 -1.029021e-02 1.677889e+01 +> Electronic Dipole moment(SCF): 6.599548e+00 -1.529469e-01 -4.061001e-03 6.601322e+00 1.677438e+01 -3.887524e-01 -1.032204e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02 -> Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414293e-02 3.325048e-02 -7.083691e-02 -2.885412e-02 -3.594774e-02 8.451430e-02 +> Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325048e-02 -7.083691e-02 -2.885412e-02 -3.594772e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 @@ -119321,7 +118877,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652886e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -119332,15 +118888,15 @@ < Core kinetic: 1.252350e-06 3.407845e-05 < Core repulsion: 2.185491e+01 5.947072e+02 < VdW correction: -1.839024e-03 -5.004280e-02 -> Core kinetic: 2.073109e-03 5.641261e-02 +> Core kinetic: 2.073108e-03 5.641260e-02 > Core repulsion: 2.185189e+01 5.946249e+02 > VdW correction: -1.838717e-03 -5.003443e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.999307e-10 5.440436e-09 -> (inc. core rep. and vdW): 4.138594e+00 1.126178e+02 -> Total: 4.140667e+00 1.126742e+02 -> Error: 1.525286e-03 4.150547e-02 +> (inc. core rep. and vdW): 4.138591e+00 1.126177e+02 +> Total: 4.140664e+00 1.126741e+02 +> Error: 1.524860e-03 4.149388e-02 < Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03 < Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04 @@ -119349,14 +118905,14 @@ < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07 -> Atom coordinates: 0 C -4.543890e-06 3.779801e-02 -1.714843e-07 -2.404523e-06 2.000184e-02 -9.074559e-08 -> Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 -> Atom coordinates: 2 H -6.617499e-01 1.967823e+00 1.887622e-03 -3.501829e-01 1.041327e+00 9.988868e-04 +> Atom coordinates: 0 C -4.543877e-06 3.779801e-02 -1.726562e-07 -2.404516e-06 2.000184e-02 -9.136574e-08 +> Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779438e-03 1.493815e+00 -1.500074e-02 1.999992e-03 +> Atom coordinates: 2 H -6.617499e-01 1.967823e+00 1.887632e-03 -3.501829e-01 1.041327e+00 9.988917e-04 > Atom coordinates: 3 H -6.959636e-01 -9.838287e-01 -1.738881e+00 -3.682881e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995601e-01 -9.844037e-01 1.704111e+00 -3.701913e-01 -5.209240e-01 9.017767e-01 > Atom coordinates: 5 H 3.499848e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201779e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 -> Atom coordinates: 7 H 3.515161e+00 -1.966172e+00 -3.743379e-07 1.860143e+00 -1.040453e+00 -1.980911e-07 +> Atom coordinates: 7 H 3.515161e+00 -1.966172e+00 -3.754505e-07 1.860143e+00 -1.040453e+00 -1.986798e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02 @@ -119367,14 +118923,14 @@ < Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02 < Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02 < Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03 -> Atom momenta: 0 C -1.152926e-03 8.862560e-04 -4.345792e-05 -9.606601e-02 7.384612e-02 -3.621074e-03 -> Atom momenta: 1 C 7.009934e-03 -3.565654e-04 -3.768777e-06 5.840935e-01 -2.971034e-02 -3.140284e-04 -> Atom momenta: 2 H -7.370107e-03 9.141999e-03 -4.483887e-05 -6.141045e-01 7.617451e-01 -3.736140e-03 -> Atom momenta: 3 H -7.576852e-03 -4.821943e-03 -7.105800e-03 -6.313312e-01 -4.017821e-01 -5.920815e-01 -> Atom momenta: 4 H -7.706100e-03 -4.995108e-03 7.116810e-03 -6.421007e-01 -4.162108e-01 5.929988e-01 -> Atom momenta: 5 H 5.637415e-03 7.164858e-03 -1.196585e-02 4.697302e-01 5.970024e-01 -9.970388e-01 -> Atom momenta: 6 H 5.394220e-03 7.207655e-03 1.205490e-02 4.494663e-01 6.005684e-01 1.004459e+00 -> Atom momenta: 7 H 5.764417e-03 -1.422715e-02 -7.992061e-06 4.803125e-01 -1.185459e+00 -6.659280e-04 +> Atom momenta: 0 C -1.152923e-03 8.862759e-04 -4.372011e-05 -9.606582e-02 7.384778e-02 -3.642921e-03 +> Atom momenta: 1 C 7.009934e-03 -3.565712e-04 -3.760649e-06 5.840936e-01 -2.971083e-02 -3.133511e-04 +> Atom momenta: 2 H -7.370105e-03 9.141996e-03 -4.466336e-05 -6.141043e-01 7.617448e-01 -3.721516e-03 +> Atom momenta: 3 H -7.576794e-03 -4.822014e-03 -7.105749e-03 -6.313264e-01 -4.017880e-01 -5.920772e-01 +> Atom momenta: 4 H -7.706160e-03 -4.995049e-03 7.116851e-03 -6.421057e-01 -4.162059e-01 5.930023e-01 +> Atom momenta: 5 H 5.637423e-03 7.164844e-03 -1.196585e-02 4.697309e-01 5.970012e-01 -9.970384e-01 +> Atom momenta: 6 H 5.394211e-03 7.207670e-03 1.205490e-02 4.494655e-01 6.005696e-01 1.004459e+00 +> Atom momenta: 7 H 5.764414e-03 -1.422715e-02 -8.012979e-06 4.803123e-01 -1.185459e+00 -6.676709e-04 < Energy of MO: 0 occ -1.267352e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274535e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676799e-01 -1.544748e+01 @@ -119389,32 +118945,32 @@ < Energy of MO: 11 unocc 1.736407e-01 4.725041e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852374e+00 < Energy of MO: 13 unocc 1.840250e-01 5.007614e+00 -> Energy of MO: 0 occ -3.507664e+00 -9.544915e+01 -> Energy of MO: 1 occ -3.063622e+00 -8.336608e+01 -> Energy of MO: 2 occ -2.783819e+00 -7.575217e+01 +> Energy of MO: 0 occ -3.507663e+00 -9.544914e+01 +> Energy of MO: 1 occ -3.063622e+00 -8.336607e+01 +> Energy of MO: 2 occ -2.783818e+00 -7.575216e+01 > Energy of MO: 3 occ -2.781982e+00 -7.570218e+01 > Energy of MO: 4 occ -2.687543e+00 -7.313236e+01 > Energy of MO: 5 occ -2.629062e+00 -7.154099e+01 > Energy of MO: 6 occ -2.561342e+00 -6.969822e+01 -> Energy of MO: 7 unocc -2.500820e+00 -6.805131e+01 -> Energy of MO: 8 unocc -2.481715e+00 -6.753143e+01 -> Energy of MO: 9 unocc -2.479715e+00 -6.747703e+01 +> Energy of MO: 7 unocc -2.500819e+00 -6.805130e+01 +> Energy of MO: 8 unocc -2.481714e+00 -6.753142e+01 +> Energy of MO: 9 unocc -2.479715e+00 -6.747702e+01 > Energy of MO: 10 unocc -2.418074e+00 -6.579967e+01 -> Energy of MO: 11 unocc -2.078762e+00 -5.656645e+01 -> Energy of MO: 12 unocc -2.022443e+00 -5.503392e+01 -> Energy of MO: 13 unocc -2.003370e+00 -5.451491e+01 +> Energy of MO: 11 unocc -2.078762e+00 -5.656644e+01 +> Energy of MO: 12 unocc -2.022443e+00 -5.503391e+01 +> Energy of MO: 13 unocc -2.003370e+00 -5.451490e+01 < Electronic energy(SCF): -1.212780e+01 -3.300169e+02 -> Electronic energy(SCF): 4.127795e+00 1.123239e+02 +> Electronic energy(SCF): 4.127794e+00 1.123239e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184289e+01 5.943799e+02 < Empirical van der Waals correction: -1.838982e-03 -5.004165e-02 > Empirical van der Waals correction: -1.837757e-03 -5.000832e-02 < Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01 -> Total Dipole moment(SCF): 6.578199e+00 -1.645470e-01 -1.817991e-02 6.580282e+00 1.672012e+01 -4.182369e-01 -4.620872e-02 1.672541e+01 +> Total Dipole moment(SCF): 6.578200e+00 -1.645468e-01 -1.818951e-02 6.580282e+00 1.672012e+01 -4.182364e-01 -4.623313e-02 1.672541e+01 < Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02 -> Electronic Dipole moment(SCF): 6.606616e+00 -1.531454e-01 -4.041392e-03 6.608392e+00 1.679235e+01 -3.892569e-01 -1.027220e-02 1.679686e+01 +> Electronic Dipole moment(SCF): 6.606616e+00 -1.531452e-01 -4.051027e-03 6.608392e+00 1.679235e+01 -3.892564e-01 -1.029669e-02 1.679686e+01 < Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02 -> Core Dipole moment: -2.841693e-02 -1.140160e-02 -1.413851e-02 3.372560e-02 -7.222864e-02 -2.897999e-02 -3.593653e-02 8.572194e-02 +> Core Dipole moment: -2.841693e-02 -1.140161e-02 -1.413848e-02 3.372559e-02 -7.222864e-02 -2.898000e-02 -3.593645e-02 8.572191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02 @@ -119423,7 +118979,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684801e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684807e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -119434,15 +118990,15 @@ < Core kinetic: 5.006334e-06 1.362304e-04 < Core repulsion: 2.185498e+01 5.947090e+02 < VdW correction: -1.838982e-03 -5.004165e-02 -> Core kinetic: 8.283165e-03 2.253982e-01 +> Core kinetic: 8.283164e-03 2.253982e-01 > Core repulsion: 2.184289e+01 5.943799e+02 > VdW correction: -1.837757e-03 -5.000832e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300169e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 7.976322e-10 2.170485e-08 -> (inc. core rep. and vdW): 4.127795e+00 1.123239e+02 -> Total: 4.136079e+00 1.125493e+02 -> Error: 6.113369e-03 1.663546e-01 +> (inc. core rep. and vdW): 4.127794e+00 1.123239e+02 +> Total: 4.136077e+00 1.125493e+02 +> Error: 6.112373e-03 1.663275e-01 < Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04 @@ -119451,14 +119007,14 @@ < Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01 < Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01 < Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06 -> Atom coordinates: 0 C -1.814309e-05 3.780847e-02 -6.838783e-07 -9.600908e-06 2.000738e-02 -3.618928e-07 +> Atom coordinates: 0 C -1.814305e-05 3.780847e-02 -6.880043e-07 -9.600889e-06 2.000738e-02 -3.640762e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 -> Atom coordinates: 2 H -6.627867e-01 1.969109e+00 1.881315e-03 -3.507316e-01 1.042007e+00 9.955490e-04 +> Atom coordinates: 2 H -6.627867e-01 1.969109e+00 1.881348e-03 -3.507316e-01 1.042007e+00 9.955664e-04 > Atom coordinates: 3 H -6.970295e-01 -9.845070e-01 -1.739881e+00 -3.688521e-01 -5.209787e-01 -9.207054e-01 > Atom coordinates: 4 H -7.006442e-01 -9.851064e-01 1.705112e+00 -3.707650e-01 -5.212958e-01 9.023065e-01 > Atom coordinates: 5 H 3.500641e+00 9.840016e-01 -1.704321e+00 1.852460e+00 5.207112e-01 -9.018878e-01 > Atom coordinates: 6 H 3.459211e+00 9.915686e-01 1.721912e+00 1.830535e+00 5.247155e-01 9.111966e-01 -> Atom coordinates: 7 H 3.515972e+00 -1.968173e+00 -1.499199e-06 1.860572e+00 -1.041512e+00 -7.933421e-07 +> Atom coordinates: 7 H 3.515972e+00 -1.968173e+00 -1.503123e-06 1.860572e+00 -1.041512e+00 -7.954186e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02 @@ -119469,14 +119025,14 @@ < Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02 < Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02 < Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03 -> Atom momenta: 0 C -2.297573e-03 1.773880e-03 -8.639750e-05 -1.914423e-01 1.478062e-01 -7.198958e-03 -> Atom momenta: 1 C 1.401657e-02 -7.136518e-04 -7.533615e-06 1.167912e+00 -5.946410e-02 -6.277285e-04 -> Atom momenta: 2 H -1.473484e-02 1.826788e-02 -8.959965e-05 -1.227761e+00 1.522147e+00 -7.465773e-03 -> Atom momenta: 3 H -1.514903e-02 -9.636930e-03 -1.420032e-02 -1.262273e+00 -8.029846e-01 -1.183223e+00 -> Atom momenta: 4 H -1.540728e-02 -9.982712e-03 1.422184e-02 -1.283791e+00 -8.317964e-01 1.185016e+00 -> Atom momenta: 5 H 1.126825e-02 1.432245e-02 -2.391947e-02 9.389124e-01 1.193399e+00 -1.993059e+00 -> Atom momenta: 6 H 1.078215e-02 1.440807e-02 2.409751e-02 8.984082e-01 1.200534e+00 2.007893e+00 -> Atom momenta: 7 H 1.152175e-02 -2.843899e-02 -1.602401e-05 9.600350e-01 -2.369642e+00 -1.335179e-03 +> Atom momenta: 0 C -2.297569e-03 1.773911e-03 -8.685953e-05 -1.914420e-01 1.478088e-01 -7.237457e-03 +> Atom momenta: 1 C 1.401657e-02 -7.136583e-04 -7.519379e-06 1.167913e+00 -5.946464e-02 -6.265424e-04 +> Atom momenta: 2 H -1.473483e-02 1.826788e-02 -8.929015e-05 -1.227761e+00 1.522147e+00 -7.439985e-03 +> Atom momenta: 3 H -1.514893e-02 -9.637055e-03 -1.420023e-02 -1.262265e+00 -8.029950e-01 -1.183215e+00 +> Atom momenta: 4 H -1.540739e-02 -9.982608e-03 1.422191e-02 -1.283800e+00 -8.317877e-01 1.185022e+00 +> Atom momenta: 5 H 1.126827e-02 1.432243e-02 -2.391947e-02 9.389136e-01 1.193397e+00 -1.993058e+00 +> Atom momenta: 6 H 1.078213e-02 1.440810e-02 2.409751e-02 8.984068e-01 1.200536e+00 2.007893e+00 +> Atom momenta: 7 H 1.152175e-02 -2.843899e-02 -1.606093e-05 9.600347e-01 -2.369642e+00 -1.338256e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274652e-01 -2.251665e+01 < Energy of MO: 2 occ -5.676768e-01 -1.544740e+01 @@ -119494,8 +119050,8 @@ > Energy of MO: 0 occ -3.504684e+00 -9.536808e+01 > Energy of MO: 1 occ -3.061383e+00 -8.330513e+01 > Energy of MO: 2 occ -2.781775e+00 -7.569655e+01 -> Energy of MO: 3 occ -2.779942e+00 -7.564666e+01 -> Energy of MO: 4 occ -2.685454e+00 -7.307549e+01 +> Energy of MO: 3 occ -2.779942e+00 -7.564667e+01 +> Energy of MO: 4 occ -2.685454e+00 -7.307550e+01 > Energy of MO: 5 occ -2.626941e+00 -7.148328e+01 > Energy of MO: 6 occ -2.559360e+00 -6.964430e+01 > Energy of MO: 7 unocc -2.498997e+00 -6.800172e+01 @@ -119512,11 +119068,11 @@ < Empirical van der Waals correction: -1.838912e-03 -5.003975e-02 > Empirical van der Waals correction: -1.836178e-03 -4.996533e-02 < Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01 -> Total Dipole moment(SCF): 6.589084e+00 -1.649605e-01 -1.817276e-02 6.591174e+00 1.674778e+01 -4.192879e-01 -4.619056e-02 1.675310e+01 +> Total Dipole moment(SCF): 6.589084e+00 -1.649604e-01 -1.817187e-02 6.591174e+00 1.674779e+01 -4.192876e-01 -4.618830e-02 1.675310e+01 < Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02 -> Electronic Dipole moment(SCF): 6.618414e+00 -1.534763e-01 -4.041545e-03 6.620195e+00 1.682233e+01 -3.900979e-01 -1.027258e-02 1.682686e+01 +> Electronic Dipole moment(SCF): 6.618414e+00 -1.534761e-01 -4.040721e-03 6.620195e+00 1.682233e+01 -3.900975e-01 -1.027049e-02 1.682686e+01 < Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02 -> Core Dipole moment: -2.933003e-02 -1.148423e-02 -1.413122e-02 3.452289e-02 -7.454952e-02 -2.919000e-02 -3.591798e-02 8.774844e-02 +> Core Dipole moment: -2.933003e-02 -1.148423e-02 -1.413115e-02 3.452286e-02 -7.454952e-02 -2.919001e-02 -3.591782e-02 8.774838e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02 @@ -119525,7 +119081,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738153e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738156e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527861e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -119536,15 +119092,15 @@ < Core kinetic: 1.125280e-05 3.062068e-04 < Core repulsion: 2.185509e+01 5.947120e+02 < VdW correction: -1.838912e-03 -5.003975e-02 -> Core kinetic: 1.860250e-02 5.062038e-01 +> Core kinetic: 1.860249e-02 5.062037e-01 > Core repulsion: 2.182792e+01 5.939726e+02 > VdW correction: -1.836178e-03 -4.996533e-02 < (inc. core rep. and vdW): -1.212781e+01 -3.300171e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.806463e-09 4.915674e-08 > (inc. core rep. and vdW): 4.109782e+00 1.118338e+02 -> Total: 4.128385e+00 1.123400e+02 -> Error: 1.380705e-02 3.757120e-01 +> Total: 4.128384e+00 1.123400e+02 +> Error: 1.380483e-02 3.756515e-01 < Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03 < Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04 @@ -119553,14 +119109,14 @@ < Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01 < Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01 < Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06 -> Atom coordinates: 0 C -4.069979e-05 3.782592e-02 -1.531084e-06 -2.153740e-05 2.001662e-02 -8.102148e-07 -> Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779319e-03 1.493931e+00 -1.500668e-02 1.999929e-03 -> Atom coordinates: 2 H -6.645139e-01 1.971250e+00 1.870815e-03 -3.516456e-01 1.043140e+00 9.899926e-04 -> Atom coordinates: 3 H -6.988053e-01 -9.856364e-01 -1.741545e+00 -3.697918e-01 -5.215763e-01 -9.215860e-01 -> Atom coordinates: 4 H -7.024503e-01 -9.862763e-01 1.706779e+00 -3.717207e-01 -5.219150e-01 9.031884e-01 -> Atom coordinates: 5 H 3.501962e+00 9.856804e-01 -1.707125e+00 1.853158e+00 5.215996e-01 -9.033714e-01 +> Atom coordinates: 0 C -4.069972e-05 3.782592e-02 -1.539527e-06 -2.153737e-05 2.001662e-02 -8.146825e-07 +> Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779319e-03 1.493931e+00 -1.500669e-02 1.999930e-03 +> Atom coordinates: 2 H -6.645139e-01 1.971250e+00 1.870882e-03 -3.516456e-01 1.043140e+00 9.900282e-04 +> Atom coordinates: 3 H -6.988053e-01 -9.856365e-01 -1.741545e+00 -3.697918e-01 -5.215763e-01 -9.215860e-01 +> Atom coordinates: 4 H -7.024503e-01 -9.862763e-01 1.706779e+00 -3.717207e-01 -5.219149e-01 9.031884e-01 +> Atom coordinates: 5 H 3.501962e+00 9.856804e-01 -1.707125e+00 1.853159e+00 5.215996e-01 -9.033714e-01 > Atom coordinates: 6 H 3.460475e+00 9.932574e-01 1.724737e+00 1.831204e+00 5.256092e-01 9.126913e-01 -> Atom coordinates: 7 H 3.517322e+00 -1.971506e+00 -3.380219e-06 1.861287e+00 -1.043276e+00 -1.788735e-06 +> Atom coordinates: 7 H 3.517322e+00 -1.971506e+00 -3.388257e-06 1.861287e+00 -1.043276e+00 -1.792988e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02 @@ -119571,14 +119127,14 @@ < Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02 < Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02 < Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03 -> Atom momenta: 0 C -3.425574e-03 2.664225e-03 -1.283454e-04 -2.854315e-01 2.219931e-01 -1.069421e-02 -> Atom momenta: 1 C 2.101646e-02 -1.071776e-03 -1.128858e-05 1.751169e+00 -8.930432e-02 -9.406062e-04 -> Atom momenta: 2 H -2.208883e-02 2.736162e-02 -1.341735e-04 -1.840523e+00 2.279871e+00 -1.117983e-02 -> Atom momenta: 3 H -2.271188e-02 -1.443806e-02 -2.127233e-02 -1.892437e+00 -1.203032e+00 -1.772489e+00 -> Atom momenta: 4 H -2.309864e-02 -1.495533e-02 2.130339e-02 -1.924664e+00 -1.246134e+00 1.775077e+00 -> Atom momenta: 5 H 1.688597e-02 2.146559e-02 -3.584878e-02 1.407002e+00 1.788592e+00 -2.987052e+00 -> Atom momenta: 6 H 1.615752e-02 2.159410e-02 3.611567e-02 1.346304e+00 1.799300e+00 3.009291e+00 -> Atom momenta: 7 H 1.726497e-02 -4.262037e-02 -2.413995e-05 1.438581e+00 -3.551287e+00 -2.011429e-03 +> Atom momenta: 0 C -3.425570e-03 2.664260e-03 -1.289330e-04 -2.854311e-01 2.219959e-01 -1.074317e-02 +> Atom momenta: 1 C 2.101647e-02 -1.071780e-03 -1.127233e-05 1.751169e+00 -8.930465e-02 -9.392522e-04 +> Atom momenta: 2 H -2.208882e-02 2.736162e-02 -1.337816e-04 -1.840522e+00 2.279871e+00 -1.114717e-02 +> Atom momenta: 3 H -2.271175e-02 -1.443821e-02 -2.127222e-02 -1.892427e+00 -1.203045e+00 -1.772479e+00 +> Atom momenta: 4 H -2.309878e-02 -1.495520e-02 2.130348e-02 -1.924675e+00 -1.246123e+00 1.775085e+00 +> Atom momenta: 5 H 1.688599e-02 2.146555e-02 -3.584877e-02 1.407003e+00 1.788589e+00 -2.987051e+00 +> Atom momenta: 6 H 1.615749e-02 2.159414e-02 3.611567e-02 1.346302e+00 1.799303e+00 3.009291e+00 +> Atom momenta: 7 H 1.726497e-02 -4.262037e-02 -2.418636e-05 1.438581e+00 -3.551287e+00 -2.015297e-03 < Energy of MO: 0 occ -1.267368e+00 -3.448711e+01 < Energy of MO: 1 occ -8.274816e-01 -2.251710e+01 < Energy of MO: 2 occ -5.676724e-01 -1.544728e+01 @@ -119606,7 +119162,7 @@ > Energy of MO: 10 unocc -2.412768e+00 -6.565529e+01 > Energy of MO: 11 unocc -2.073090e+00 -5.641210e+01 > Energy of MO: 12 unocc -2.016787e+00 -5.488001e+01 -> Energy of MO: 13 unocc -1.997565e+00 -5.435696e+01 +> Energy of MO: 13 unocc -1.997566e+00 -5.435696e+01 < Electronic energy(SCF): -1.212782e+01 -3.300173e+02 > Electronic energy(SCF): 4.084532e+00 1.111467e+02 < Core repulsion energy: 2.185525e+01 5.947163e+02 @@ -119614,11 +119170,11 @@ < Empirical van der Waals correction: -1.838814e-03 -5.003708e-02 > Empirical van der Waals correction: -1.834010e-03 -4.990634e-02 < Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02 -> Total Dipole moment(SCF): 6.604358e+00 -1.655407e-01 -1.818709e-02 6.606457e+00 1.678661e+01 -4.207625e-01 -4.622697e-02 1.679194e+01 +> Total Dipole moment(SCF): 6.604358e+00 -1.655407e-01 -1.818559e-02 6.606457e+00 1.678661e+01 -4.207625e-01 -4.622317e-02 1.679194e+01 < Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02 -> Electronic Dipole moment(SCF): 6.634968e+00 -1.539406e-01 -4.065975e-03 6.636754e+00 1.686441e+01 -3.912781e-01 -1.033468e-02 1.686895e+01 +> Electronic Dipole moment(SCF): 6.634968e+00 -1.539406e-01 -4.064584e-03 6.636754e+00 1.686441e+01 -3.912780e-01 -1.033114e-02 1.686895e+01 < Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02 -> Core Dipole moment: -3.060945e-02 -1.160009e-02 -1.412111e-02 3.564978e-02 -7.780149e-02 -2.948449e-02 -3.589229e-02 9.061271e-02 +> Core Dipole moment: -3.060946e-02 -1.160009e-02 -1.412101e-02 3.564974e-02 -7.780149e-02 -2.948450e-02 -3.589203e-02 9.061261e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02 @@ -119627,7 +119183,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813180e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813181e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530439e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -119638,7 +119194,7 @@ < Core kinetic: 1.997658e-05 5.435948e-04 < Core repulsion: 2.185525e+01 5.947163e+02 < VdW correction: -1.838814e-03 -5.003708e-02 -> Core kinetic: 3.298543e-02 8.975865e-01 +> Core kinetic: 3.298543e-02 8.975864e-01 > Core repulsion: 2.180703e+01 5.934043e+02 > VdW correction: -1.834010e-03 -4.990634e-02 < (inc. core rep. and vdW): -1.212782e+01 -3.300173e+02 @@ -119646,7 +119202,7 @@ < Error: 3.207925e-09 8.729277e-08 > (inc. core rep. and vdW): 4.084532e+00 1.111467e+02 > Total: 4.117517e+00 1.120442e+02 -> Error: 2.467478e-02 6.714403e-01 +> Error: 2.467210e-02 6.713674e-01 < Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03 < Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04 @@ -119655,14 +119211,14 @@ < Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01 < Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01 < Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06 -> Atom coordinates: 0 C -7.204985e-05 3.785040e-02 -2.703593e-06 -3.812714e-05 2.002957e-02 -1.430680e-06 -> Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779215e-03 1.494033e+00 -1.501189e-02 1.999875e-03 -> Atom coordinates: 2 H -6.669302e-01 1.974241e+00 1.856146e-03 -3.529243e-01 1.044724e+00 9.822301e-04 +> Atom coordinates: 0 C -7.204974e-05 3.785040e-02 -2.716967e-06 -3.812708e-05 2.002957e-02 -1.437757e-06 +> Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779216e-03 1.494033e+00 -1.501189e-02 1.999875e-03 +> Atom coordinates: 2 H -6.669302e-01 1.974241e+00 1.856252e-03 -3.529243e-01 1.044724e+00 9.822864e-04 > Atom coordinates: 3 H -7.012899e-01 -9.872154e-01 -1.743871e+00 -3.711066e-01 -5.224119e-01 -9.228170e-01 -> Atom coordinates: 4 H -7.049772e-01 -9.879118e-01 1.709108e+00 -3.730579e-01 -5.227804e-01 9.044212e-01 +> Atom coordinates: 4 H -7.049773e-01 -9.879118e-01 1.709108e+00 -3.730579e-01 -5.227804e-01 9.044212e-01 > Atom coordinates: 5 H 3.503809e+00 9.880283e-01 -1.711046e+00 1.854136e+00 5.228420e-01 -9.054464e-01 > Atom coordinates: 6 H 3.462242e+00 9.956193e-01 1.728687e+00 1.832139e+00 5.268590e-01 9.147817e-01 -> Atom coordinates: 7 H 3.519211e+00 -1.976168e+00 -6.027518e-06 1.862286e+00 -1.045743e+00 -3.189625e-06 +> Atom coordinates: 7 H 3.519211e+00 -1.976168e+00 -6.040148e-06 1.862286e+00 -1.045743e+00 -3.196309e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02 @@ -119673,14 +119229,14 @@ < Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02 < Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02 < Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03 -> Atom momenta: 0 C -4.528387e-03 3.558603e-03 -1.689499e-04 -3.773219e-01 2.965159e-01 -1.407753e-02 -> Atom momenta: 1 C 2.800586e-02 -1.431435e-03 -1.502447e-05 2.333552e+00 -1.192724e-01 -1.251894e-03 -> Atom momenta: 2 H -2.942676e-02 3.640740e-02 -1.783689e-04 -2.451946e+00 3.033599e+00 -1.486235e-02 -> Atom momenta: 3 H -3.026070e-02 -1.921852e-02 -2.831073e-02 -2.521433e+00 -1.601358e+00 -2.358954e+00 -> Atom momenta: 4 H -3.077534e-02 -1.990554e-02 2.834990e-02 -2.564315e+00 -1.658603e+00 2.362218e+00 -> Atom momenta: 5 H 2.248410e-02 2.858722e-02 -4.774192e-02 1.873458e+00 2.381992e+00 -3.978032e+00 -> Atom momenta: 6 H 2.151412e-02 2.875875e-02 4.809748e-02 1.792635e+00 2.396285e+00 4.007660e+00 -> Atom momenta: 7 H 2.298710e-02 -5.675648e-02 -3.239464e-05 1.915370e+00 -4.729159e+00 -2.699241e-03 +> Atom momenta: 0 C -4.528382e-03 3.558636e-03 -1.695797e-04 -3.773215e-01 2.965187e-01 -1.413000e-02 +> Atom momenta: 1 C 2.800587e-02 -1.431435e-03 -1.500928e-05 2.333552e+00 -1.192725e-01 -1.250628e-03 +> Atom momenta: 2 H -2.942675e-02 3.640740e-02 -1.779510e-04 -2.451945e+00 3.033599e+00 -1.482753e-02 +> Atom momenta: 3 H -3.026056e-02 -1.921869e-02 -2.831060e-02 -2.521422e+00 -1.601372e+00 -2.358943e+00 +> Atom momenta: 4 H -3.077548e-02 -1.990540e-02 2.835000e-02 -2.564327e+00 -1.658592e+00 2.362226e+00 +> Atom momenta: 5 H 2.248412e-02 2.858719e-02 -4.774190e-02 1.873460e+00 2.381990e+00 -3.978032e+00 +> Atom momenta: 6 H 2.151409e-02 2.875878e-02 4.809749e-02 1.792633e+00 2.396288e+00 4.007660e+00 +> Atom momenta: 7 H 2.298710e-02 -5.675648e-02 -3.244371e-05 1.915370e+00 -4.729159e+00 -2.703329e-03 < Energy of MO: 0 occ -1.267380e+00 -3.448745e+01 < Energy of MO: 1 occ -8.275026e-01 -2.251767e+01 < Energy of MO: 2 occ -5.676668e-01 -1.544712e+01 @@ -119716,11 +119272,11 @@ < Empirical van der Waals correction: -1.838688e-03 -5.003365e-02 > Empirical van der Waals correction: -1.831303e-03 -4.983268e-02 < Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02 -> Total Dipole moment(SCF): 6.624051e+00 -1.662887e-01 -1.819990e-02 6.626163e+00 1.683666e+01 -4.226639e-01 -4.625954e-02 1.684203e+01 +> Total Dipole moment(SCF): 6.624051e+00 -1.662888e-01 -1.819948e-02 6.626163e+00 1.683666e+01 -4.226640e-01 -4.625848e-02 1.684203e+01 < Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02 -> Electronic Dipole moment(SCF): 6.656307e+00 -1.545394e-01 -4.091614e-03 6.658102e+00 1.691865e+01 -3.928000e-01 -1.039985e-02 1.692321e+01 +> Electronic Dipole moment(SCF): 6.656307e+00 -1.545394e-01 -4.091337e-03 6.658102e+00 1.691865e+01 -3.928001e-01 -1.039914e-02 1.692321e+01 < Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02 -> Core Dipole moment: -3.225626e-02 -1.174936e-02 -1.410829e-02 3.711546e-02 -8.198725e-02 -2.986390e-02 -3.585970e-02 9.433812e-02 +> Core Dipole moment: -3.225626e-02 -1.174937e-02 -1.410815e-02 3.711541e-02 -8.198726e-02 -2.986392e-02 -3.585934e-02 9.433799e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02 @@ -119729,7 +119285,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910185e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910184e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533741e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -119740,7 +119296,7 @@ < Core kinetic: 3.115648e-05 8.478176e-04 < Core repulsion: 2.185545e+01 5.947217e+02 < VdW correction: -1.838688e-03 -5.003365e-02 -> Core kinetic: 5.136897e-02 1.397832e+00 +> Core kinetic: 5.136896e-02 1.397832e+00 > Core repulsion: 2.178030e+01 5.926768e+02 > VdW correction: -1.831303e-03 -4.983268e-02 < (inc. core rep. and vdW): -1.212783e+01 -3.300176e+02 @@ -119748,7 +119304,7 @@ < Error: 4.976553e-09 1.354200e-07 > (inc. core rep. and vdW): 4.052016e+00 1.102619e+02 > Total: 4.103385e+00 1.116597e+02 -> Error: 3.880678e-02 1.055995e+00 +> Error: 3.880404e-02 1.055920e+00 < Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06 < Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03 < Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04 @@ -119757,14 +119313,14 @@ < Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01 < Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01 < Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06 -> Atom coordinates: 0 C -1.119611e-04 3.788192e-02 -4.189774e-06 -5.924724e-05 2.004625e-02 -2.217133e-06 -> Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779083e-03 1.494165e+00 -1.501861e-02 1.999804e-03 -> Atom coordinates: 2 H -6.700340e-01 1.978079e+00 1.837355e-03 -3.545667e-01 1.046754e+00 9.722866e-04 +> Atom coordinates: 0 C -1.119609e-04 3.788192e-02 -4.208128e-06 -5.924716e-05 2.004625e-02 -2.226846e-06 +> Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779083e-03 1.494165e+00 -1.501861e-02 1.999805e-03 +> Atom coordinates: 2 H -6.700340e-01 1.978079e+00 1.837501e-03 -3.545667e-01 1.046754e+00 9.723637e-04 > Atom coordinates: 3 H -7.044818e-01 -9.892416e-01 -1.746856e+00 -3.727957e-01 -5.234841e-01 -9.243963e-01 -> Atom coordinates: 4 H -7.082233e-01 -9.900103e-01 1.712097e+00 -3.747756e-01 -5.238909e-01 9.060026e-01 -> Atom coordinates: 5 H 3.506180e+00 9.910430e-01 -1.716080e+00 1.855390e+00 5.244373e-01 -9.081106e-01 +> Atom coordinates: 4 H -7.082234e-01 -9.900103e-01 1.712097e+00 -3.747757e-01 -5.238909e-01 9.060026e-01 +> Atom coordinates: 5 H 3.506180e+00 9.910429e-01 -1.716080e+00 1.855390e+00 5.244373e-01 -9.081106e-01 > Atom coordinates: 6 H 3.464510e+00 9.986521e-01 1.733759e+00 1.833340e+00 5.284639e-01 9.174658e-01 -> Atom coordinates: 7 H 3.521634e+00 -1.982153e+00 -9.457003e-06 1.863569e+00 -1.048910e+00 -5.004430e-06 +> Atom coordinates: 7 H 3.521634e+00 -1.982153e+00 -9.474245e-06 1.863569e+00 -1.048910e+00 -5.013554e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02 @@ -119775,14 +119331,14 @@ < Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02 < Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02 < Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03 -> Atom momenta: 0 C -5.597218e-03 4.458246e-03 -2.078866e-04 -4.663808e-01 3.714775e-01 -1.732188e-02 -> Atom momenta: 1 C 3.498058e-02 -1.793085e-03 -1.874298e-05 2.914711e+00 -1.494065e-01 -1.561735e-03 -> Atom momenta: 2 H -3.674334e-02 4.538969e-02 -2.219856e-04 -3.061590e+00 3.782036e+00 -1.849666e-02 -> Atom momenta: 3 H -3.779084e-02 -2.397163e-02 -3.530457e-02 -3.148872e+00 -1.997405e+00 -2.941707e+00 -> Atom momenta: 4 H -3.843256e-02 -2.482601e-02 3.535001e-02 -3.202342e+00 -2.068595e+00 2.945493e+00 -> Atom momenta: 5 H 2.805625e-02 3.568053e-02 -5.958743e-02 2.337750e+00 2.973033e+00 -4.965045e+00 -> Atom momenta: 6 H 2.684582e-02 3.589524e-02 6.003144e-02 2.236893e+00 2.990923e+00 5.002041e+00 -> Atom momenta: 7 H 2.868131e-02 -7.083297e-02 -4.084291e-05 2.389832e+00 -5.902064e+00 -3.403182e-03 +> Atom momenta: 0 C -5.597213e-03 4.458278e-03 -2.085177e-04 -4.663804e-01 3.714801e-01 -1.737446e-02 +> Atom momenta: 1 C 3.498058e-02 -1.793085e-03 -1.872822e-05 2.914711e+00 -1.494065e-01 -1.560505e-03 +> Atom momenta: 2 H -3.674333e-02 4.538968e-02 -2.215673e-04 -3.061590e+00 3.782036e+00 -1.846180e-02 +> Atom momenta: 3 H -3.779071e-02 -2.397180e-02 -3.530444e-02 -3.148861e+00 -1.997419e+00 -2.941696e+00 +> Atom momenta: 4 H -3.843270e-02 -2.482588e-02 3.535012e-02 -3.202354e+00 -2.068584e+00 2.945502e+00 +> Atom momenta: 5 H 2.805627e-02 3.568050e-02 -5.958742e-02 2.337752e+00 2.973031e+00 -4.965044e+00 +> Atom momenta: 6 H 2.684580e-02 3.589527e-02 6.003145e-02 2.236891e+00 2.990926e+00 5.002042e+00 +> Atom momenta: 7 H 2.868130e-02 -7.083297e-02 -4.089198e-05 2.389832e+00 -5.902064e+00 -3.407271e-03 @@ -120879,26 +120435,26 @@ < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 -> Energy of MO: 0 occ -3.536667e+00 -9.623839e+01 -> Energy of MO: 1 occ -3.087486e+00 -8.401543e+01 -> Energy of MO: 2 occ -2.807666e+00 -7.640109e+01 +> Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 +> Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 +> Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 -> Energy of MO: 5 occ -2.652650e+00 -7.218285e+01 +> Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 -> Energy of MO: 7 unocc -2.518803e+00 -6.854068e+01 +> Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 -> Energy of MO: 11 unocc -2.103188e+00 -5.723111e+01 -> Energy of MO: 12 unocc -2.047859e+00 -5.572553e+01 -> Energy of MO: 13 unocc -2.027244e+00 -5.516455e+01 +> Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 +> Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 +> Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212759e+01 -3.300111e+02 -> Electronic energy(SCF): 4.322412e+00 1.176198e+02 +> Electronic energy(SCF): 4.322411e+00 1.176197e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 -> Total Dipole moment(SCF): 6.398103e+00 -2.343977e-01 4.336115e-02 6.402542e+00 1.626236e+01 -5.957796e-01 1.102131e-01 1.627364e+01 +> Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 -> Electronic Dipole moment(SCF): 6.427658e+00 -1.769107e-01 3.867894e-02 6.430209e+00 1.633748e+01 -4.496622e-01 9.831208e-02 1.634396e+01 +> Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 @@ -120907,8 +120463,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829571e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504220e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -120972,9 +120528,9 @@ < Empirical van der Waals correction: -1.849242e-03 -5.032083e-02 > Empirical van der Waals correction: -1.853147e-03 -5.042710e-02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 -> Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157901e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026584e-02 1.688573e+01 +> Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 -> Electronic Dipole moment(SCF): 6.686522e+00 -1.462942e-01 1.815712e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615081e-02 1.699958e+01 +> Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 @@ -121029,30 +120585,30 @@ < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 -> Energy of MO: 0 occ -3.480778e+00 -9.471755e+01 -> Energy of MO: 1 occ -3.039039e+00 -8.269713e+01 -> Energy of MO: 2 occ -2.761134e+00 -7.513489e+01 -> Energy of MO: 3 occ -2.760090e+00 -7.510648e+01 -> Energy of MO: 4 occ -2.662146e+00 -7.244126e+01 -> Energy of MO: 5 occ -2.604946e+00 -7.088475e+01 -> Energy of MO: 6 occ -2.544834e+00 -6.924901e+01 -> Energy of MO: 7 unocc -2.482970e+00 -6.756558e+01 -> Energy of MO: 8 unocc -2.459718e+00 -6.693287e+01 -> Energy of MO: 9 unocc -2.458181e+00 -6.689104e+01 -> Energy of MO: 10 unocc -2.391542e+00 -6.507768e+01 -> Energy of MO: 11 unocc -2.054371e+00 -5.590273e+01 -> Energy of MO: 12 unocc -1.995015e+00 -5.428755e+01 -> Energy of MO: 13 unocc -1.975364e+00 -5.375283e+01 +> Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 +> Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 +> Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 +> Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 +> Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 +> Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 +> Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 +> Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 +> Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 +> Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 +> Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 +> Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 +> Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 +> Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212499e+01 -3.299404e+02 -> Electronic energy(SCF): 3.919334e+00 1.066514e+02 +> Electronic energy(SCF): 3.919335e+00 1.066514e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Empirical van der Waals correction: -1.841313e-03 -5.010508e-02 > Empirical van der Waals correction: -1.842508e-03 -5.013759e-02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 -> Total Dipole moment(SCF): 6.735857e+00 -1.812526e-01 -3.279246e-02 6.738375e+00 1.712084e+01 -4.606982e-01 -8.335014e-02 1.712724e+01 +> Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 -> Electronic Dipole moment(SCF): 6.790892e+00 -1.620866e-01 -2.440791e-03 6.792827e+00 1.726073e+01 -4.119830e-01 -6.203872e-03 1.726565e+01 +> Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 @@ -121063,7 +120619,7 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751335e-01 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 @@ -121076,7 +120632,7 @@ > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 -> (inc. core rep. and vdW): 3.919334e+00 1.066514e+02 +> (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 @@ -121107,30 +120663,30 @@ < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 -> Energy of MO: 0 occ -3.496416e+00 -9.514308e+01 -> Energy of MO: 1 occ -3.052461e+00 -8.306237e+01 -> Energy of MO: 2 occ -2.773688e+00 -7.547649e+01 -> Energy of MO: 3 occ -2.772787e+00 -7.545197e+01 -> Energy of MO: 4 occ -2.675350e+00 -7.280055e+01 -> Energy of MO: 5 occ -2.619953e+00 -7.129311e+01 -> Energy of MO: 6 occ -2.554246e+00 -6.950512e+01 -> Energy of MO: 7 unocc -2.493924e+00 -6.786366e+01 -> Energy of MO: 8 unocc -2.471760e+00 -6.726055e+01 -> Energy of MO: 9 unocc -2.469239e+00 -6.719195e+01 -> Energy of MO: 10 unocc -2.403916e+00 -6.541440e+01 -> Energy of MO: 11 unocc -2.066937e+00 -5.624466e+01 +> Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 +> Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 +> Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 +> Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 +> Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 +> Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 +> Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 +> Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 +> Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 +> Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 +> Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 +> Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 -> Energy of MO: 13 unocc -2.003909e+00 -5.452956e+01 +> Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212488e+01 -3.299374e+02 -> Electronic energy(SCF): 4.039709e+00 1.099270e+02 +> Electronic energy(SCF): 4.039698e+00 1.099267e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Empirical van der Waals correction: -1.830324e-03 -4.980606e-02 > Empirical van der Waals correction: -1.865044e-03 -5.075083e-02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 -> Total Dipole moment(SCF): 6.746281e+00 -1.613200e-01 -1.331233e-02 6.748223e+00 1.714734e+01 -4.100347e-01 -3.383658e-02 1.715228e+01 +> Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 -> Electronic Dipole moment(SCF): 6.756122e+00 -1.421917e-01 4.209790e-02 6.757750e+00 1.717235e+01 -3.614152e-01 1.070022e-01 1.717649e+01 +> Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 @@ -121141,8 +120697,8 @@ < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 -> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419295e-01 -> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545006e+00 +> Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 +> Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 @@ -121154,7 +120710,7 @@ > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 -> (inc. core rep. and vdW): 3.919334e+00 1.066514e+02 +> (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 @@ -121206,9 +120762,9 @@ < Empirical van der Waals correction: -1.831793e-03 -4.984601e-02 > Empirical van der Waals correction: -1.826826e-03 -4.971086e-02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 -> Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558895e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962317e-02 1.707366e+01 +> Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 -> Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985680e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521408e-02 1.715874e+01 +> Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 @@ -121232,7 +120788,7 @@ > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212795e+01 -3.300209e+02 -> (inc. core rep. and vdW): 3.919334e+00 1.066514e+02 +> (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 @@ -121806,13 +121362,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xadd8da] -> ../src/molds(+0xd9fe) [0xadd9fe] -> ../src/molds(+0x57c6c) [0xb27c6c] -> ../src/molds(+0x93262) [0xb63262] -> ../src/molds(+0x93e14) [0xb63e14] -> ../src/molds(+0xcdd0) [0xadcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7144a20] +> ../src/molds(+0xd8da) [0x42d8da] +> ../src/molds(+0xd9fe) [0x42d9fe] +> ../src/molds(+0x57c6c) [0x477c6c] +> ../src/molds(+0x93262) [0x4b3262] +> ../src/molds(+0x93e14) [0x4b3e14] +> ../src/molds(+0xcdd0) [0x42cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6407a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -121922,13 +121478,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x6bd8da] -> ../src/molds(+0xd9fe) [0x6bd9fe] -> ../src/molds(+0x57c6c) [0x707c6c] -> ../src/molds(+0x93262) [0x743262] -> ../src/molds(+0x93e14) [0x743e14] -> ../src/molds(+0xcdd0) [0x6bcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf700ba20] +> ../src/molds(+0xd8da) [0x4dd8da] +> ../src/molds(+0xd9fe) [0x4dd9fe] +> ../src/molds(+0x57c6c) [0x527c6c] +> ../src/molds(+0x93262) [0x563262] +> ../src/molds(+0x93e14) [0x563e14] +> ../src/molds(+0xcdd0) [0x4dcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb633ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -122038,13 +121594,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0xaad8da] -> ../src/molds(+0xd9fe) [0xaad9fe] -> ../src/molds(+0x57c6c) [0xaf7c6c] -> ../src/molds(+0x93262) [0xb33262] -> ../src/molds(+0x93e14) [0xb33e14] -> ../src/molds(+0xcdd0) [0xaacdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf71bea20] +> ../src/molds(+0xd8da) [0x43d8da] +> ../src/molds(+0xd9fe) [0x43d9fe] +> ../src/molds(+0x57c6c) [0x487c6c] +> ../src/molds(+0x93262) [0x4c3262] +> ../src/molds(+0x93e14) [0x4c3e14] +> ../src/molds(+0xcdd0) [0x43cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb6331a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -122168,13 +121724,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x87d8da] -> ../src/molds(+0xd9fe) [0x87d9fe] -> ../src/molds(+0x57c6c) [0x8c7c6c] -> ../src/molds(+0x93262) [0x903262] -> ../src/molds(+0x93e14) [0x903e14] -> ../src/molds(+0xcdd0) [0x87cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf736da20] +> ../src/molds(+0xd8da) [0x4dd8da] +> ../src/molds(+0xd9fe) [0x4dd9fe] +> ../src/molds(+0x57c6c) [0x527c6c] +> ../src/molds(+0x93262) [0x563262] +> ../src/molds(+0x93e14) [0x563e14] +> ../src/molds(+0xcdd0) [0x4dcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb631ca20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -122292,13 +121848,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x9dd8da] -> ../src/molds(+0xd9fe) [0x9dd9fe] -> ../src/molds(+0x57c6c) [0xa27c6c] -> ../src/molds(+0x93262) [0xa63262] -> ../src/molds(+0x93e14) [0xa63e14] -> ../src/molds(+0xcdd0) [0x9dcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf7083a20] +> ../src/molds(+0xd8da) [0x45d8da] +> ../src/molds(+0xd9fe) [0x45d9fe] +> ../src/molds(+0x57c6c) [0x4a7c6c] +> ../src/molds(+0x93262) [0x4e3262] +> ../src/molds(+0x93e14) [0x4e3e14] +> ../src/molds(+0xcdd0) [0x45cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63c2a20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -122416,13 +121972,13 @@ > > key value pairs: > backtrace: -> ../src/molds(+0xd8da) [0x65d8da] -> ../src/molds(+0xd9fe) [0x65d9fe] -> ../src/molds(+0x57c6c) [0x6a7c6c] -> ../src/molds(+0x93262) [0x6e3262] -> ../src/molds(+0x93e14) [0x6e3e14] -> ../src/molds(+0xcdd0) [0x65cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6e00a20] +> ../src/molds(+0xd8da) [0x46d8da] +> ../src/molds(+0xd9fe) [0x46d9fe] +> ../src/molds(+0x57c6c) [0x4b7c6c] +> ../src/molds(+0x93262) [0x4f3262] +> ../src/molds(+0x93e14) [0x4f3e14] +> ../src/molds(+0xcdd0) [0x46cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb639da20] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< @@ -122455,20 +122011,20 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0xd8da) [0x89d8da] -> ../src/molds(+0xd9fe) [0x89d9fe] -> ../src/molds(+0x131ae) [0x8a31ae] -> ../src/molds(+0x1c938) [0x8ac938] -> ../src/molds(+0x43504) [0x8d3504] -> ../src/molds(+0x43696) [0x8d3696] -> ../src/molds(+0x7fe82) [0x90fe82] -> ../src/molds(+0x80068) [0x910068] -> ../src/molds(+0x7f702) [0x90f702] -> ../src/molds(+0x83fd4) [0x913fd4] -> ../src/molds(+0x93564) [0x923564] -> ../src/molds(+0x93e22) [0x923e22] -> ../src/molds(+0xcdd0) [0x89cdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf6c62a20] +> ../src/molds(+0xd8da) [0x44d8da] +> ../src/molds(+0xd9fe) [0x44d9fe] +> ../src/molds(+0x131ae) [0x4531ae] +> ../src/molds(+0x1c938) [0x45c938] +> ../src/molds(+0x43504) [0x483504] +> ../src/molds(+0x43696) [0x483696] +> ../src/molds(+0x7fe82) [0x4bfe82] +> ../src/molds(+0x80068) [0x4c0068] +> ../src/molds(+0x7f702) [0x4bf702] +> ../src/molds(+0x83fd4) [0x4c3fd4] +> ../src/molds(+0x93564) [0x4d3564] +> ../src/molds(+0x93e22) [0x4d3e22] +> ../src/molds(+0xcdd0) [0x44cdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb63dea20] @@ -122493,20 +122049,20 @@ < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] -> ../src/molds(+0xd8da) [0xafd8da] -> ../src/molds(+0xd9fe) [0xafd9fe] -> ../src/molds(+0x131ae) [0xb031ae] -> ../src/molds(+0x1c938) [0xb0c938] -> ../src/molds(+0x43504) [0xb33504] -> ../src/molds(+0x43696) [0xb33696] -> ../src/molds(+0x7fe82) [0xb6fe82] -> ../src/molds(+0x80068) [0xb70068] -> ../src/molds(+0x7f702) [0xb6f702] -> ../src/molds(+0x83fd4) [0xb73fd4] -> ../src/molds(+0x93564) [0xb83564] -> ../src/molds(+0x93e22) [0xb83e22] -> ../src/molds(+0xcdd0) [0xafcdd0] -> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xf706ba20] +> ../src/molds(+0xd8da) [0x4bd8da] +> ../src/molds(+0xd9fe) [0x4bd9fe] +> ../src/molds(+0x131ae) [0x4c31ae] +> ../src/molds(+0x1c938) [0x4cc938] +> ../src/molds(+0x43504) [0x4f3504] +> ../src/molds(+0x43696) [0x4f3696] +> ../src/molds(+0x7fe82) [0x52fe82] +> ../src/molds(+0x80068) [0x530068] +> ../src/molds(+0x7f702) [0x52f702] +> ../src/molds(+0x83fd4) [0x533fd4] +> ../src/molds(+0x93564) [0x543564] +> ../src/molds(+0x93e22) [0x543e22] +> ../src/molds(+0xcdd0) [0x4bcdd0] +> /lib/arm-linux-gnueabihf/libc.so.6(__libc_start_main+0x97) [0xb636fa20] @@ -122549,8 +122105,8 @@ dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dh_md5sums dh_builddeb -dpkg-deb: building package 'molds' in '../molds_0.3.1-1_armhf.deb'. dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-1_armhf.deb'. +dpkg-deb: building package 'molds' in '../molds_0.3.1-1_armhf.deb'. dpkg-genbuildinfo --build=binary dpkg-genchanges --build=binary >../molds_0.3.1-1_armhf.changes dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file @@ -122561,12 +122117,14 @@ dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/26383/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/26383/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/20044 and its subdirectories -I: Current time: Thu Jul 22 00:37:31 -12 2021 -I: pbuilder-time-stamp: 1626957451 +I: removing directory /srv/workspace/pbuilder/26383 and its subdirectories +I: Current time: Fri Jul 23 03:11:52 +14 2021 +I: pbuilder-time-stamp: 1626959512