I: pbuilder: network access will be disabled during build I: Current time: Fri Nov 22 05:21:00 +14 2024 I: pbuilder-time-stamp: 1732202460 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: Copying source file I: copying [libgridxc_2.0.2-1.dsc] I: copying [./libgridxc_2.0.2.orig.tar.bz2] I: copying [./libgridxc_2.0.2-1.debian.tar.xz] I: Extracting source gpgv: Signature made Thu Nov 14 19:38:56 2024 gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 gpgv: Can't check signature: No public key dpkg-source: warning: cannot verify inline signature for ./libgridxc_2.0.2-1.dsc: no acceptable signature found dpkg-source: info: extracting libgridxc in libgridxc-2.0.2 dpkg-source: info: unpacking libgridxc_2.0.2.orig.tar.bz2 dpkg-source: info: unpacking libgridxc_2.0.2-1.debian.tar.xz I: using fakeroot in build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/16941/tmp/hooks/D01_modify_environment starting debug: Running on cbxi4a. I: Changing host+domainname to test build reproducibility I: Adding a custom variable just for the fun of it... I: Changing /bin/sh to bash '/bin/sh' -> '/bin/bash' lrwxrwxrwx 1 root root 9 Nov 21 15:22 /bin/sh -> /bin/bash I: Setting pbuilder2's login shell to /bin/bash I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other I: user script /srv/workspace/pbuilder/16941/tmp/hooks/D01_modify_environment finished I: user script /srv/workspace/pbuilder/16941/tmp/hooks/D02_print_environment starting I: set BASH=/bin/sh BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath BASH_ALIASES=() BASH_ARGC=() BASH_ARGV=() BASH_CMDS=() BASH_LINENO=([0]="12" [1]="0") BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") BASH_VERSINFO=([0]="5" [1]="2" [2]="32" [3]="1" [4]="release" [5]="arm-unknown-linux-gnueabihf") BASH_VERSION='5.2.32(1)-release' BUILDDIR=/build/reproducible-path BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' BUILDUSERNAME=pbuilder2 BUILD_ARCH=armhf DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=4 ' DIRSTACK=() DISTRIBUTION=unstable EUID=0 FUNCNAME=([0]="Echo" [1]="main") GROUPS=() HOME=/root HOSTNAME=i-capture-the-hostname HOSTTYPE=arm HOST_ARCH=armhf IFS=' ' INVOCATION_ID=4099d99a081d48ad9a4bb902e8e55137 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=16941 PS4='+ ' PWD=/ SHELL=/bin/bash SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix SHLVL=3 SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.wiSlx9pN/pbuilderrc_7tB5 --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.wiSlx9pN/b2 --logfile b2/build.log libgridxc_2.0.2-1.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://10.0.0.15:3142/ I: uname -a Linux i-capture-the-hostname 6.1.0-23-armmp #1 SMP Debian 6.1.99-1 (2024-07-15) armv7l GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Aug 4 21:30 /bin -> usr/bin I: user script /srv/workspace/pbuilder/16941/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: armhf Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: cmake, debhelper-compat (= 12), gfortran, libxc-dev, pkg-config dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19686 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on cmake; however: Package cmake is not installed. pbuilder-satisfydepends-dummy depends on debhelper-compat (= 12); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on gfortran; however: Package gfortran is not installed. pbuilder-satisfydepends-dummy depends on libxc-dev; however: Package libxc-dev is not installed. pbuilder-satisfydepends-dummy depends on pkg-config; however: Package pkg-config is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} cmake{a} cmake-data{a} debhelper{a} dh-autoreconf{a} dh-strip-nondeterminism{a} dwz{a} file{a} gettext{a} gettext-base{a} gfortran{a} gfortran-14{a} gfortran-14-arm-linux-gnueabihf{a} gfortran-arm-linux-gnueabihf{a} groff-base{a} intltool-debian{a} libarchive-zip-perl{a} libarchive13t64{a} libbrotli1{a} libcom-err2{a} libcurl4t64{a} libdebhelper-perl{a} libelf1t64{a} libexpat1{a} libfile-stripnondeterminism-perl{a} libgfortran-14-dev{a} libgfortran5{a} libgssapi-krb5-2{a} libicu72{a} libjsoncpp26{a} libk5crypto3{a} libkeyutils1{a} libkrb5-3{a} libkrb5support0{a} libldap-2.5-0{a} libmagic-mgc{a} libmagic1t64{a} libnghttp2-14{a} libpipeline1{a} libpkgconf3{a} libproc2-0{a} libpsl5t64{a} librhash1{a} librtmp1{a} libsasl2-2{a} libsasl2-modules-db{a} libssh2-1t64{a} libtool{a} libuchardet0{a} libuv1t64{a} libxc-dev{a} libxc9{a} libxml2{a} m4{a} man-db{a} pkg-config{a} pkgconf{a} pkgconf-bin{a} po-debconf{a} procps{a} sensible-utils{a} The following packages are RECOMMENDED but will NOT be installed: ca-certificates curl krb5-locales libarchive-cpio-perl libldap-common libltdl-dev libmail-sendmail-perl libsasl2-modules libssl3 linux-sysctl-defaults lynx psmisc publicsuffix wget 0 packages upgraded, 65 newly installed, 0 to remove and 0 not upgraded. Need to get 50.4 MB of archives. After unpacking 167 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian unstable/main armhf libproc2-0 armhf 2:4.0.4-6 [56.0 kB] Get: 2 http://deb.debian.org/debian unstable/main armhf procps armhf 2:4.0.4-6 [864 kB] Get: 3 http://deb.debian.org/debian unstable/main armhf sensible-utils all 0.0.24 [24.8 kB] Get: 4 http://deb.debian.org/debian unstable/main armhf libmagic-mgc armhf 1:5.45-3+b1 [314 kB] Get: 5 http://deb.debian.org/debian unstable/main armhf libmagic1t64 armhf 1:5.45-3+b1 [98.5 kB] Get: 6 http://deb.debian.org/debian unstable/main armhf file armhf 1:5.45-3+b1 [42.3 kB] Get: 7 http://deb.debian.org/debian unstable/main armhf gettext-base armhf 0.22.5-2 [195 kB] Get: 8 http://deb.debian.org/debian unstable/main armhf libuchardet0 armhf 0.0.8-1+b2 [65.6 kB] Get: 9 http://deb.debian.org/debian unstable/main armhf groff-base armhf 1.23.0-5 [1091 kB] Get: 10 http://deb.debian.org/debian unstable/main armhf bsdextrautils armhf 2.40.2-11 [83.6 kB] Get: 11 http://deb.debian.org/debian unstable/main armhf libpipeline1 armhf 1.5.8-1 [35.0 kB] Get: 12 http://deb.debian.org/debian unstable/main armhf man-db armhf 2.13.0-1 [1382 kB] Get: 13 http://deb.debian.org/debian unstable/main armhf m4 armhf 1.4.19-4 [264 kB] Get: 14 http://deb.debian.org/debian unstable/main armhf autoconf all 2.72-3 [493 kB] Get: 15 http://deb.debian.org/debian unstable/main armhf autotools-dev all 20220109.1 [51.6 kB] Get: 16 http://deb.debian.org/debian unstable/main armhf automake all 1:1.16.5-1.3 [823 kB] Get: 17 http://deb.debian.org/debian unstable/main armhf autopoint all 0.22.5-2 [723 kB] Get: 18 http://deb.debian.org/debian unstable/main armhf cmake-data all 3.31.0-1 [2265 kB] Get: 19 http://deb.debian.org/debian unstable/main armhf libicu72 armhf 72.1-5+b1 [9088 kB] Get: 20 http://deb.debian.org/debian unstable/main armhf libxml2 armhf 2.12.7+dfsg+really2.9.14-0.2+b1 [605 kB] Get: 21 http://deb.debian.org/debian unstable/main armhf libarchive13t64 armhf 3.7.4-1.1 [306 kB] Get: 22 http://deb.debian.org/debian unstable/main armhf libbrotli1 armhf 1.1.0-2+b6 [282 kB] Get: 23 http://deb.debian.org/debian unstable/main armhf libkrb5support0 armhf 1.21.3-3 [30.0 kB] Get: 24 http://deb.debian.org/debian unstable/main armhf libcom-err2 armhf 1.47.1-1+b1 [22.3 kB] Get: 25 http://deb.debian.org/debian unstable/main armhf libk5crypto3 armhf 1.21.3-3 [75.8 kB] Get: 26 http://deb.debian.org/debian unstable/main armhf libkeyutils1 armhf 1.6.3-4 [8096 B] Get: 27 http://deb.debian.org/debian unstable/main armhf libkrb5-3 armhf 1.21.3-3 [283 kB] Get: 28 http://deb.debian.org/debian unstable/main armhf libgssapi-krb5-2 armhf 1.21.3-3 [114 kB] Get: 29 http://deb.debian.org/debian unstable/main armhf libsasl2-modules-db armhf 2.1.28+dfsg1-8 [18.2 kB] Get: 30 http://deb.debian.org/debian unstable/main armhf libsasl2-2 armhf 2.1.28+dfsg1-8 [50.2 kB] Get: 31 http://deb.debian.org/debian unstable/main armhf libldap-2.5-0 armhf 2.5.18+dfsg-3+b1 [163 kB] Get: 32 http://deb.debian.org/debian unstable/main armhf libnghttp2-14 armhf 1.64.0-1 [62.9 kB] Get: 33 http://deb.debian.org/debian unstable/main armhf libpsl5t64 armhf 0.21.2-1.1+b1 [55.8 kB] Get: 34 http://deb.debian.org/debian unstable/main armhf librtmp1 armhf 2.4+20151223.gitfa8646d.1-2+b5 [53.2 kB] Get: 35 http://deb.debian.org/debian unstable/main armhf libssh2-1t64 armhf 1.11.1-1 [227 kB] Get: 36 http://deb.debian.org/debian unstable/main armhf libcurl4t64 armhf 8.11.0-1 [303 kB] Get: 37 http://deb.debian.org/debian unstable/main armhf libexpat1 armhf 2.6.4-1 [83.5 kB] Get: 38 http://deb.debian.org/debian unstable/main armhf libjsoncpp26 armhf 1.9.6-3 [69.9 kB] Get: 39 http://deb.debian.org/debian unstable/main armhf librhash1 armhf 1.4.5-1 [143 kB] Get: 40 http://deb.debian.org/debian unstable/main armhf libuv1t64 armhf 1.48.0-7 [134 kB] Get: 41 http://deb.debian.org/debian unstable/main armhf cmake armhf 3.31.0-1 [5744 kB] Get: 42 http://deb.debian.org/debian unstable/main armhf libdebhelper-perl all 13.20 [89.7 kB] Get: 43 http://deb.debian.org/debian unstable/main armhf libtool all 2.4.7-8 [517 kB] Get: 44 http://deb.debian.org/debian unstable/main armhf dh-autoreconf all 20 [17.1 kB] Get: 45 http://deb.debian.org/debian unstable/main armhf libarchive-zip-perl all 1.68-1 [104 kB] Get: 46 http://deb.debian.org/debian unstable/main armhf libfile-stripnondeterminism-perl all 1.14.0-1 [19.5 kB] Get: 47 http://deb.debian.org/debian unstable/main armhf dh-strip-nondeterminism all 1.14.0-1 [8448 B] Get: 48 http://deb.debian.org/debian unstable/main armhf libelf1t64 armhf 0.192-4 [184 kB] Get: 49 http://deb.debian.org/debian unstable/main armhf dwz armhf 0.15-1+b2 [106 kB] Get: 50 http://deb.debian.org/debian unstable/main armhf gettext armhf 0.22.5-2 [1485 kB] Get: 51 http://deb.debian.org/debian unstable/main armhf intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get: 52 http://deb.debian.org/debian unstable/main armhf po-debconf all 1.0.21+nmu1 [248 kB] Get: 53 http://deb.debian.org/debian unstable/main armhf debhelper all 13.20 [915 kB] Get: 54 http://deb.debian.org/debian unstable/main armhf libgfortran5 armhf 14.2.0-8 [263 kB] Get: 55 http://deb.debian.org/debian unstable/main armhf libgfortran-14-dev armhf 14.2.0-8 [315 kB] Get: 56 http://deb.debian.org/debian unstable/main armhf gfortran-14-arm-linux-gnueabihf armhf 14.2.0-8 [8724 kB] Get: 57 http://deb.debian.org/debian unstable/main armhf gfortran-14 armhf 14.2.0-8 [12.2 kB] Get: 58 http://deb.debian.org/debian unstable/main armhf gfortran-arm-linux-gnueabihf armhf 4:14.2.0-1 [1288 B] Get: 59 http://deb.debian.org/debian unstable/main armhf gfortran armhf 4:14.2.0-1 [1428 B] Get: 60 http://deb.debian.org/debian unstable/main armhf libpkgconf3 armhf 1.8.1-4 [31.8 kB] Get: 61 http://deb.debian.org/debian unstable/main armhf libxc9 armhf 5.2.3-1+b2 [3541 kB] Get: 62 http://deb.debian.org/debian unstable/main armhf libxc-dev armhf 5.2.3-1+b2 [6902 kB] Get: 63 http://deb.debian.org/debian unstable/main armhf pkgconf-bin armhf 1.8.1-4 [29.2 kB] Get: 64 http://deb.debian.org/debian unstable/main armhf pkgconf armhf 1.8.1-4 [26.1 kB] Get: 65 http://deb.debian.org/debian unstable/main armhf pkg-config armhf 1.8.1-4 [14.0 kB] Fetched 50.4 MB in 14s (3709 kB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libproc2-0:armhf. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19686 files and directories currently installed.) Preparing to unpack .../00-libproc2-0_2%3a4.0.4-6_armhf.deb ... Unpacking libproc2-0:armhf (2:4.0.4-6) ... Selecting previously unselected package procps. Preparing to unpack .../01-procps_2%3a4.0.4-6_armhf.deb ... Unpacking procps (2:4.0.4-6) ... Selecting previously unselected package sensible-utils. Preparing to unpack .../02-sensible-utils_0.0.24_all.deb ... Unpacking sensible-utils (0.0.24) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../03-libmagic-mgc_1%3a5.45-3+b1_armhf.deb ... Unpacking libmagic-mgc (1:5.45-3+b1) ... Selecting previously unselected package libmagic1t64:armhf. Preparing to unpack .../04-libmagic1t64_1%3a5.45-3+b1_armhf.deb ... Unpacking libmagic1t64:armhf (1:5.45-3+b1) ... Selecting previously unselected package file. Preparing to unpack .../05-file_1%3a5.45-3+b1_armhf.deb ... Unpacking file (1:5.45-3+b1) ... Selecting previously unselected package gettext-base. Preparing to unpack .../06-gettext-base_0.22.5-2_armhf.deb ... Unpacking gettext-base (0.22.5-2) ... Selecting previously unselected package libuchardet0:armhf. Preparing to unpack .../07-libuchardet0_0.0.8-1+b2_armhf.deb ... Unpacking libuchardet0:armhf (0.0.8-1+b2) ... Selecting previously unselected package groff-base. Preparing to unpack .../08-groff-base_1.23.0-5_armhf.deb ... Unpacking groff-base (1.23.0-5) ... Selecting previously unselected package bsdextrautils. Preparing to unpack .../09-bsdextrautils_2.40.2-11_armhf.deb ... Unpacking bsdextrautils (2.40.2-11) ... Selecting previously unselected package libpipeline1:armhf. Preparing to unpack .../10-libpipeline1_1.5.8-1_armhf.deb ... Unpacking libpipeline1:armhf (1.5.8-1) ... Selecting previously unselected package man-db. Preparing to unpack .../11-man-db_2.13.0-1_armhf.deb ... Unpacking man-db (2.13.0-1) ... Selecting previously unselected package m4. Preparing to unpack .../12-m4_1.4.19-4_armhf.deb ... Unpacking m4 (1.4.19-4) ... Selecting previously unselected package autoconf. Preparing to unpack .../13-autoconf_2.72-3_all.deb ... Unpacking autoconf (2.72-3) ... Selecting previously unselected package autotools-dev. Preparing to unpack .../14-autotools-dev_20220109.1_all.deb ... Unpacking autotools-dev (20220109.1) ... Selecting previously unselected package automake. Preparing to unpack .../15-automake_1%3a1.16.5-1.3_all.deb ... Unpacking automake (1:1.16.5-1.3) ... Selecting previously unselected package autopoint. Preparing to unpack .../16-autopoint_0.22.5-2_all.deb ... Unpacking autopoint (0.22.5-2) ... Selecting previously unselected package cmake-data. Preparing to unpack .../17-cmake-data_3.31.0-1_all.deb ... Unpacking cmake-data (3.31.0-1) ... Selecting previously unselected package libicu72:armhf. Preparing to unpack .../18-libicu72_72.1-5+b1_armhf.deb ... Unpacking libicu72:armhf (72.1-5+b1) ... Selecting previously unselected package libxml2:armhf. Preparing to unpack .../19-libxml2_2.12.7+dfsg+really2.9.14-0.2+b1_armhf.deb ... Unpacking libxml2:armhf (2.12.7+dfsg+really2.9.14-0.2+b1) ... Selecting previously unselected package libarchive13t64:armhf. Preparing to unpack .../20-libarchive13t64_3.7.4-1.1_armhf.deb ... Unpacking libarchive13t64:armhf (3.7.4-1.1) ... Selecting previously unselected package libbrotli1:armhf. Preparing to unpack .../21-libbrotli1_1.1.0-2+b6_armhf.deb ... Unpacking libbrotli1:armhf (1.1.0-2+b6) ... Selecting previously unselected package libkrb5support0:armhf. Preparing to unpack .../22-libkrb5support0_1.21.3-3_armhf.deb ... Unpacking libkrb5support0:armhf (1.21.3-3) ... Selecting previously unselected package libcom-err2:armhf. Preparing to unpack .../23-libcom-err2_1.47.1-1+b1_armhf.deb ... Unpacking libcom-err2:armhf (1.47.1-1+b1) ... Selecting previously unselected package libk5crypto3:armhf. Preparing to unpack .../24-libk5crypto3_1.21.3-3_armhf.deb ... Unpacking libk5crypto3:armhf (1.21.3-3) ... Selecting previously unselected package libkeyutils1:armhf. Preparing to unpack .../25-libkeyutils1_1.6.3-4_armhf.deb ... Unpacking libkeyutils1:armhf (1.6.3-4) ... Selecting previously unselected package libkrb5-3:armhf. Preparing to unpack .../26-libkrb5-3_1.21.3-3_armhf.deb ... Unpacking libkrb5-3:armhf (1.21.3-3) ... Selecting previously unselected package libgssapi-krb5-2:armhf. Preparing to unpack .../27-libgssapi-krb5-2_1.21.3-3_armhf.deb ... Unpacking libgssapi-krb5-2:armhf (1.21.3-3) ... Selecting previously unselected package libsasl2-modules-db:armhf. Preparing to unpack .../28-libsasl2-modules-db_2.1.28+dfsg1-8_armhf.deb ... Unpacking libsasl2-modules-db:armhf (2.1.28+dfsg1-8) ... Selecting previously unselected package libsasl2-2:armhf. Preparing to unpack .../29-libsasl2-2_2.1.28+dfsg1-8_armhf.deb ... Unpacking libsasl2-2:armhf (2.1.28+dfsg1-8) ... Selecting previously unselected package libldap-2.5-0:armhf. Preparing to unpack .../30-libldap-2.5-0_2.5.18+dfsg-3+b1_armhf.deb ... Unpacking libldap-2.5-0:armhf (2.5.18+dfsg-3+b1) ... Selecting previously unselected package libnghttp2-14:armhf. Preparing to unpack .../31-libnghttp2-14_1.64.0-1_armhf.deb ... Unpacking libnghttp2-14:armhf (1.64.0-1) ... Selecting previously unselected package libpsl5t64:armhf. Preparing to unpack .../32-libpsl5t64_0.21.2-1.1+b1_armhf.deb ... Unpacking libpsl5t64:armhf (0.21.2-1.1+b1) ... Selecting previously unselected package librtmp1:armhf. Preparing to unpack .../33-librtmp1_2.4+20151223.gitfa8646d.1-2+b5_armhf.deb ... Unpacking librtmp1:armhf (2.4+20151223.gitfa8646d.1-2+b5) ... Selecting previously unselected package libssh2-1t64:armhf. Preparing to unpack .../34-libssh2-1t64_1.11.1-1_armhf.deb ... Unpacking libssh2-1t64:armhf (1.11.1-1) ... Selecting previously unselected package libcurl4t64:armhf. Preparing to unpack .../35-libcurl4t64_8.11.0-1_armhf.deb ... Unpacking libcurl4t64:armhf (8.11.0-1) ... Selecting previously unselected package libexpat1:armhf. Preparing to unpack .../36-libexpat1_2.6.4-1_armhf.deb ... Unpacking libexpat1:armhf (2.6.4-1) ... Selecting previously unselected package libjsoncpp26:armhf. Preparing to unpack .../37-libjsoncpp26_1.9.6-3_armhf.deb ... Unpacking libjsoncpp26:armhf (1.9.6-3) ... Selecting previously unselected package librhash1:armhf. Preparing to unpack .../38-librhash1_1.4.5-1_armhf.deb ... Unpacking librhash1:armhf (1.4.5-1) ... Selecting previously unselected package libuv1t64:armhf. Preparing to unpack .../39-libuv1t64_1.48.0-7_armhf.deb ... Unpacking libuv1t64:armhf (1.48.0-7) ... Selecting previously unselected package cmake. Preparing to unpack .../40-cmake_3.31.0-1_armhf.deb ... Unpacking cmake (3.31.0-1) ... Selecting previously unselected package libdebhelper-perl. Preparing to unpack .../41-libdebhelper-perl_13.20_all.deb ... Unpacking libdebhelper-perl (13.20) ... Selecting previously unselected package libtool. Preparing to unpack .../42-libtool_2.4.7-8_all.deb ... Unpacking libtool (2.4.7-8) ... Selecting previously unselected package dh-autoreconf. Preparing to unpack .../43-dh-autoreconf_20_all.deb ... Unpacking dh-autoreconf (20) ... Selecting previously unselected package libarchive-zip-perl. Preparing to unpack .../44-libarchive-zip-perl_1.68-1_all.deb ... Unpacking libarchive-zip-perl (1.68-1) ... Selecting previously unselected package libfile-stripnondeterminism-perl. Preparing to unpack .../45-libfile-stripnondeterminism-perl_1.14.0-1_all.deb ... Unpacking libfile-stripnondeterminism-perl (1.14.0-1) ... Selecting previously unselected package dh-strip-nondeterminism. Preparing to unpack .../46-dh-strip-nondeterminism_1.14.0-1_all.deb ... Unpacking dh-strip-nondeterminism (1.14.0-1) ... Selecting previously unselected package libelf1t64:armhf. Preparing to unpack .../47-libelf1t64_0.192-4_armhf.deb ... Unpacking libelf1t64:armhf (0.192-4) ... Selecting previously unselected package dwz. Preparing to unpack .../48-dwz_0.15-1+b2_armhf.deb ... Unpacking dwz (0.15-1+b2) ... Selecting previously unselected package gettext. Preparing to unpack .../49-gettext_0.22.5-2_armhf.deb ... Unpacking gettext (0.22.5-2) ... Selecting previously unselected package intltool-debian. Preparing to unpack .../50-intltool-debian_0.35.0+20060710.6_all.deb ... Unpacking intltool-debian (0.35.0+20060710.6) ... Selecting previously unselected package po-debconf. Preparing to unpack .../51-po-debconf_1.0.21+nmu1_all.deb ... Unpacking po-debconf (1.0.21+nmu1) ... Selecting previously unselected package debhelper. Preparing to unpack .../52-debhelper_13.20_all.deb ... Unpacking debhelper (13.20) ... Selecting previously unselected package libgfortran5:armhf. Preparing to unpack .../53-libgfortran5_14.2.0-8_armhf.deb ... Unpacking libgfortran5:armhf (14.2.0-8) ... Selecting previously unselected package libgfortran-14-dev:armhf. Preparing to unpack .../54-libgfortran-14-dev_14.2.0-8_armhf.deb ... Unpacking libgfortran-14-dev:armhf (14.2.0-8) ... Selecting previously unselected package gfortran-14-arm-linux-gnueabihf. Preparing to unpack .../55-gfortran-14-arm-linux-gnueabihf_14.2.0-8_armhf.deb ... Unpacking gfortran-14-arm-linux-gnueabihf (14.2.0-8) ... Selecting previously unselected package gfortran-14. Preparing to unpack .../56-gfortran-14_14.2.0-8_armhf.deb ... Unpacking gfortran-14 (14.2.0-8) ... Selecting previously unselected package gfortran-arm-linux-gnueabihf. Preparing to unpack .../57-gfortran-arm-linux-gnueabihf_4%3a14.2.0-1_armhf.deb ... Unpacking gfortran-arm-linux-gnueabihf (4:14.2.0-1) ... Selecting previously unselected package gfortran. Preparing to unpack .../58-gfortran_4%3a14.2.0-1_armhf.deb ... Unpacking gfortran (4:14.2.0-1) ... Selecting previously unselected package libpkgconf3:armhf. Preparing to unpack .../59-libpkgconf3_1.8.1-4_armhf.deb ... Unpacking libpkgconf3:armhf (1.8.1-4) ... Selecting previously unselected package libxc9:armhf. Preparing to unpack .../60-libxc9_5.2.3-1+b2_armhf.deb ... Unpacking libxc9:armhf (5.2.3-1+b2) ... Selecting previously unselected package libxc-dev. Preparing to unpack .../61-libxc-dev_5.2.3-1+b2_armhf.deb ... Unpacking libxc-dev (5.2.3-1+b2) ... Selecting previously unselected package pkgconf-bin. Preparing to unpack .../62-pkgconf-bin_1.8.1-4_armhf.deb ... Unpacking pkgconf-bin (1.8.1-4) ... Selecting previously unselected package pkgconf:armhf. Preparing to unpack .../63-pkgconf_1.8.1-4_armhf.deb ... Unpacking pkgconf:armhf (1.8.1-4) ... Selecting previously unselected package pkg-config:armhf. Preparing to unpack .../64-pkg-config_1.8.1-4_armhf.deb ... Unpacking pkg-config:armhf (1.8.1-4) ... Setting up libexpat1:armhf (2.6.4-1) ... Setting up libpipeline1:armhf (1.5.8-1) ... Setting up libkeyutils1:armhf (1.6.3-4) ... Setting up libicu72:armhf (72.1-5+b1) ... Setting up bsdextrautils (2.40.2-11) ... Setting up libmagic-mgc (1:5.45-3+b1) ... Setting up libarchive-zip-perl (1.68-1) ... Setting up libdebhelper-perl (13.20) ... Setting up libbrotli1:armhf (1.1.0-2+b6) ... Setting up libuv1t64:armhf (1.48.0-7) ... Setting up libmagic1t64:armhf (1:5.45-3+b1) ... Setting up libpsl5t64:armhf (0.21.2-1.1+b1) ... Setting up libnghttp2-14:armhf (1.64.0-1) ... Setting up gettext-base (0.22.5-2) ... Setting up m4 (1.4.19-4) ... Setting up libcom-err2:armhf (1.47.1-1+b1) ... Setting up file (1:5.45-3+b1) ... Setting up libelf1t64:armhf (0.192-4) ... Setting up libkrb5support0:armhf (1.21.3-3) ... Setting up libsasl2-modules-db:armhf (2.1.28+dfsg1-8) ... Setting up autotools-dev (20220109.1) ... Setting up libpkgconf3:armhf (1.8.1-4) ... Setting up librtmp1:armhf (2.4+20151223.gitfa8646d.1-2+b5) ... Setting up libjsoncpp26:armhf (1.9.6-3) ... Setting up libproc2-0:armhf (2:4.0.4-6) ... Setting up autopoint (0.22.5-2) ... Setting up pkgconf-bin (1.8.1-4) ... Setting up libk5crypto3:armhf (1.21.3-3) ... Setting up libsasl2-2:armhf (2.1.28+dfsg1-8) ... Setting up libgfortran5:armhf (14.2.0-8) ... Setting up autoconf (2.72-3) ... Setting up dwz (0.15-1+b2) ... Setting up sensible-utils (0.0.24) ... Setting up libuchardet0:armhf (0.0.8-1+b2) ... Setting up procps (2:4.0.4-6) ... Setting up cmake-data (3.31.0-1) ... Setting up librhash1:armhf (1.4.5-1) ... Setting up libkrb5-3:armhf (1.21.3-3) ... Setting up libssh2-1t64:armhf (1.11.1-1) ... Setting up libxml2:armhf (2.12.7+dfsg+really2.9.14-0.2+b1) ... Setting up libxc9:armhf (5.2.3-1+b2) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up libgfortran-14-dev:armhf (14.2.0-8) ... Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... Setting up gettext (0.22.5-2) ... Setting up libtool (2.4.7-8) ... Setting up libxc-dev (5.2.3-1+b2) ... Setting up libldap-2.5-0:armhf (2.5.18+dfsg-3+b1) ... Setting up pkgconf:armhf (1.8.1-4) ... Setting up intltool-debian (0.35.0+20060710.6) ... Setting up dh-autoreconf (20) ... Setting up libgssapi-krb5-2:armhf (1.21.3-3) ... Setting up pkg-config:armhf (1.8.1-4) ... Setting up dh-strip-nondeterminism (1.14.0-1) ... Setting up groff-base (1.23.0-5) ... Setting up libarchive13t64:armhf (3.7.4-1.1) ... Setting up gfortran-14-arm-linux-gnueabihf (14.2.0-8) ... Setting up libcurl4t64:armhf (8.11.0-1) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up man-db (2.13.0-1) ... Not building database; man-db/auto-update is not 'true'. Setting up gfortran-arm-linux-gnueabihf (4:14.2.0-1) ... Setting up cmake (3.31.0-1) ... Setting up gfortran-14 (14.2.0-8) ... Setting up debhelper (13.20) ... Setting up gfortran (4:14.2.0-1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode Processing triggers for libc-bin (2.40-3) ... Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps Reading package lists... Building dependency tree... Reading state information... fakeroot is already the newest version (1.36-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package I: user script /srv/workspace/pbuilder/16941/tmp/hooks/A99_set_merged_usr starting Not re-configuring usrmerge for unstable I: user script /srv/workspace/pbuilder/16941/tmp/hooks/A99_set_merged_usr finished hostname: Name or service not known I: Running cd /build/reproducible-path/libgridxc-2.0.2/ && 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 > ../libgridxc_2.0.2-1_source.changes dpkg-buildpackage: info: source package libgridxc dpkg-buildpackage: info: source version 2.0.2-1 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Michael Banck dpkg-source --before-build . dpkg-buildpackage: info: host architecture armhf fakeroot debian/rules clean dh clean --buildsystem=cmake dh_auto_clean -O--buildsystem=cmake dh_autoreconf_clean -O--buildsystem=cmake dh_clean -O--buildsystem=cmake debian/rules build dh build --buildsystem=cmake dh_update_autotools_config -O--buildsystem=cmake dh_autoreconf -O--buildsystem=cmake libtoolize: putting auxiliary files in AC_CONFIG_AUX_DIR, 'config/gnu'. libtoolize: copying file 'config/gnu/ltmain.sh' libtoolize: putting macros in AC_CONFIG_MACRO_DIRS, 'config/m4'. libtoolize: copying file 'config/m4/libtool.m4' libtoolize: copying file 'config/m4/ltoptions.m4' libtoolize: copying file 'config/m4/ltsugar.m4' libtoolize: copying file 'config/m4/ltversion.m4' libtoolize: copying file 'config/m4/lt~obsolete.m4' configure.ac:470: warning: AC_OUTPUT should be used without arguments. configure.ac:470: You should run autoupdate. configure.ac:273: installing 'config/gnu/compile' configure.ac:28: installing 'config/gnu/config.guess' configure.ac:28: installing 'config/gnu/config.sub' configure.ac:29: installing 'config/gnu/install-sh' configure.ac:29: installing 'config/gnu/missing' parallel-tests: installing 'config/gnu/test-driver' debian/rules override_dh_auto_configure make[1]: Entering directory '/build/reproducible-path/libgridxc-2.0.2' dh_auto_configure -- \ -DCMAKE_BUILD_TYPE= \ -DWITH_LIBXC=YES cd obj-arm-linux-gnueabihf && DEB_PYTHON_INSTALL_LAYOUT=deb PKG_CONFIG=/usr/bin/pkg-config cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DFETCHCONTENT_FULLY_DISCONNECTED=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/arm-linux-gnueabihf -DCMAKE_BUILD_TYPE= -DWITH_LIBXC=YES .. -- The Fortran compiler identification is GNU 14.2.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/f95 - skipped -- Setting build type to 'RelWithDebInfo' as none was specified. Using a GNU compiler -- Adding '-fallow-argument-mismatch' for GNU >= 10.0 -- Flags for Fortran-compiler (build type: RelWithDebInfo): -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -- Flags for C-compiler (build type: RelWithDebInfo): -g -O2 -- Searching for libXC library -- Checking for module 'libxc' -- Found libxc, version 5.2.3 -- Using pkg-config to search for libxcf03 -- Checking for module 'libxcf03' -- Found libxcf03, version 5.2.3 -- Using pkg-config to search for libxcf03 - found -- Searching for libXC library - found -- Configuring docs -- Configuring libgridxc tests... -- Configuring done (14.0s) -- Generating done (0.8s) CMake Warning: Manually-specified variables were not used by the project: CMAKE_EXPORT_NO_PACKAGE_REGISTRY CMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY FETCHCONTENT_FULLY_DISCONNECTED -- Build files have been written to: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf make[1]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2' dh_auto_build -O--buildsystem=cmake cd obj-arm-linux-gnueabihf && make -j4 "INSTALL=install --strip-program=true" VERBOSE=1 make[1]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' /usr/bin/cmake -S/build/reproducible-path/libgridxc-2.0.2 -B/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf//CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f CMakeFiles/libgridxc-lib.dir/build.make CMakeFiles/libgridxc-lib.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles/libgridxc-lib.dir/DependInfo.cmake "--color=" Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles/libgridxc-lib.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles/libgridxc-lib.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles/libgridxc-lib.dir/depend.internal". Scanning dependencies of target libgridxc-lib make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f CMakeFiles/libgridxc-lib.dir/build.make CMakeFiles/libgridxc-lib.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 1%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/precision.F90.o [ 3%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/precision.F90 -o CMakeFiles/libgridxc-lib.dir/src/precision.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/alloc.F90 -o CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o [ 5%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/sys.F90.o [ 7%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/gridxc_config.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/sys.F90 -o CMakeFiles/libgridxc-lib.dir/src/sys.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/gridxc_config.F90 -o CMakeFiles/libgridxc-lib.dir/src/gridxc_config.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_precision.mod CMakeFiles/libgridxc-lib.dir/gridxc_precision.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_config.mod CMakeFiles/libgridxc-lib.dir/gridxc_config.mod.stamp GNU [ 9%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/m_walltime.F90 -o CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_sys.mod CMakeFiles/libgridxc-lib.dir/gridxc_sys.mod.stamp GNU [ 11%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/xc_xwpbe.F90 -o CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o [ 13%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o [ 15%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/cellsubs.F90 -o CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/sorting.F90 -o CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o [ 17%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/m_io.F90 -o CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/gridxc_config.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_walltime.mod CMakeFiles/libgridxc-lib.dir/gridxc_walltime.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/precision.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/sys.F90.o.provides.build [ 19%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/am05.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/am05.F90 -o CMakeFiles/libgridxc-lib.dir/src/am05.F90.o [ 21%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/array.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/array.F90 -o CMakeFiles/libgridxc-lib.dir/src/array.F90.o [ 23%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/ldaxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o [ 25%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/interpolation.F90 -o CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o [ 27%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/bessph.F90 -o CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o [ 29%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/gridxc_fft_gpfa.F90 -o CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_cellsubs.mod CMakeFiles/libgridxc-lib.dir/gridxc_cellsubs.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_sorting.mod CMakeFiles/libgridxc-lib.dir/gridxc_sorting.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_io.mod CMakeFiles/libgridxc-lib.dir/gridxc_io.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_am05.mod CMakeFiles/libgridxc-lib.dir/gridxc_am05.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_array.mod CMakeFiles/libgridxc-lib.dir/gridxc_array.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_lda.mod CMakeFiles/libgridxc-lib.dir/gridxc_lda.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_interpolation.mod CMakeFiles/libgridxc-lib.dir/gridxc_interpolation.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_bessph.mod CMakeFiles/libgridxc-lib.dir/gridxc_bessph.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o.provides.build [ 31%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/minvec.F90 -o CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/am05.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/array.F90.o.provides.build [ 33%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/mesh1d.F90 -o CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_minvec.mod CMakeFiles/libgridxc-lib.dir/gridxc_minvec.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_mesh1d.mod CMakeFiles/libgridxc-lib.dir/gridxc_mesh1d.mod.stamp GNU [ 35%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/chkgmx.F90 -o CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_chkgmx.mod CMakeFiles/libgridxc-lib.dir/gridxc_chkgmx.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_alloc.mod CMakeFiles/libgridxc-lib.dir/gridxc_alloc.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o.provides.build [ 37%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/mesh3d.F90 -o CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o [ 39%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/moreParallelSubs.F90 -o CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_xwpbe.mod CMakeFiles/libgridxc-lib.dir/gridxc_xwpbe.mod.stamp GNU [ 41%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/xc_hybrids.F90 -o CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_moreparallelsubs.mod CMakeFiles/libgridxc-lib.dir/gridxc_moreparallelsubs.mod.stamp GNU [ 43%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/debugxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/debugxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/debugxc.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_debugxc.mod CMakeFiles/libgridxc-lib.dir/gridxc_debugxc.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/debugxc.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_hybrids.mod CMakeFiles/libgridxc-lib.dir/gridxc_hybrids.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o.provides.build [ 45%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/ggaxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_gga.mod CMakeFiles/libgridxc-lib.dir/gridxc_gga.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_mesh3d.mod CMakeFiles/libgridxc-lib.dir/gridxc_mesh3d.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_fft_gpfa.mod CMakeFiles/libgridxc-lib.dir/gridxc_fft_gpfa.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_gpfa_core_dp.mod CMakeFiles/libgridxc-lib.dir/gridxc_gpfa_core_dp.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_gpfa_core_sp.mod CMakeFiles/libgridxc-lib.dir/gridxc_gpfa_core_sp.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o.provides.build [ 47%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/fft3d.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/fft3d.F90 -o CMakeFiles/libgridxc-lib.dir/src/fft3d.F90.o [ 49%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/radfft.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/radfft.F90 -o CMakeFiles/libgridxc-lib.dir/src/radfft.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_radfft.mod CMakeFiles/libgridxc-lib.dir/gridxc_radfft.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/radfft.F90.o.provides.build [ 50%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/vv_vdwxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/vv_vdwxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/vv_vdwxc.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_fft3d.mod CMakeFiles/libgridxc-lib.dir/gridxc_fft3d.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/fft3d.F90.o.provides.build [ 52%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/fftr.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/fftr.F90 -o CMakeFiles/libgridxc-lib.dir/src/fftr.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_fftr.mod CMakeFiles/libgridxc-lib.dir/gridxc_fftr.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/fftr.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_vv_vdwxc.mod CMakeFiles/libgridxc-lib.dir/gridxc_vv_vdwxc.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/vv_vdwxc.F90.o.provides.build [ 54%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/vdwxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/vdwxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/vdwxc.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_vdwxc.mod CMakeFiles/libgridxc-lib.dir/gridxc_vdwxc.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/vdwxc.F90.o.provides.build [ 56%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/xcmod.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/xcmod.F90 -o CMakeFiles/libgridxc-lib.dir/src/xcmod.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_xcmod.mod CMakeFiles/libgridxc-lib.dir/gridxc_xcmod.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/xcmod.F90.o.provides.build [ 58%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/cellxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/cellxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/cellxc.F90.o [ 60%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/atomxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/atomxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/atomxc.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_atom.mod CMakeFiles/libgridxc-lib.dir/gridxc_atom.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/atomxc.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_cell.mod CMakeFiles/libgridxc-lib.dir/gridxc_cell.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/cellxc.F90.o.provides.build [ 62%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.2/src/gridxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc.mod CMakeFiles/libgridxc-lib.dir/gridxc.mod.stamp GNU [ 64%] Linking Fortran static library libgridxc.a /usr/bin/cmake -P CMakeFiles/libgridxc-lib.dir/cmake_clean_target.cmake /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o.provides.build /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-lib.dir/link.txt --verbose=1 /usr/bin/ar qc libgridxc.a "CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/am05.F90.o" "CMakeFiles/libgridxc-lib.dir/src/array.F90.o" "CMakeFiles/libgridxc-lib.dir/src/atomxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o" "CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o" "CMakeFiles/libgridxc-lib.dir/src/cellxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o" "CMakeFiles/libgridxc-lib.dir/src/debugxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/fft3d.F90.o" "CMakeFiles/libgridxc-lib.dir/src/fftr.F90.o" "CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/gridxc_config.F90.o" "CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o" "CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o" "CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o" "CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o" "CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o" "CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o" "CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o" "CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o" "CMakeFiles/libgridxc-lib.dir/src/precision.F90.o" "CMakeFiles/libgridxc-lib.dir/src/radfft.F90.o" "CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o" "CMakeFiles/libgridxc-lib.dir/src/sys.F90.o" "CMakeFiles/libgridxc-lib.dir/src/vdwxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/vv_vdwxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o" "CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o" "CMakeFiles/libgridxc-lib.dir/src/xcmod.F90.o" /usr/bin/ranlib libgridxc.a make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 64%] Built target libgridxc-lib make -f Testers/CMakeFiles/libgridxc-test1.dir/build.make Testers/CMakeFiles/libgridxc-test1.dir/depend make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/depend make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/DependInfo.cmake "--color=" make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/DependInfo.cmake "--color=" Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/depend.internal". Scanning dependencies of target libgridxc-test1 Scanning dependencies of target libgridxc-test4 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test1.dir/build.make Testers/CMakeFiles/libgridxc-test1.dir/build make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' Scanning dependencies of target libgridxc-test3 make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/build Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/depend.internal". make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' Scanning dependencies of target libgridxc-test2 make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/build make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 66%] Building Fortran object Testers/CMakeFiles/libgridxc-test4.dir/test4.F90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test4.F90 -o CMakeFiles/libgridxc-test4.dir/test4.F90.o [ 68%] Building Fortran object Testers/CMakeFiles/libgridxc-test1.dir/test1.f90.o [ 70%] Building Fortran object Testers/CMakeFiles/libgridxc-test2.dir/test2.F90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test2.F90 -o CMakeFiles/libgridxc-test2.dir/test2.F90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test1.f90 -o CMakeFiles/libgridxc-test1.dir/test1.f90.o [ 72%] Building Fortran object Testers/CMakeFiles/libgridxc-test3.dir/test3.F90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test3.F90 -o CMakeFiles/libgridxc-test3.dir/test3.F90.o [ 74%] Linking Fortran executable libgridxc-test2 cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test2.dir/link.txt --verbose=1 /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test2.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test2.dir/test2.F90.o" -o libgridxc-test2 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 74%] Built target libgridxc-test2 make -f Testers/CMakeFiles/libgridxc-test6.dir/build.make Testers/CMakeFiles/libgridxc-test6.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/DependInfo.cmake "--color=" Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/depend.internal". Scanning dependencies of target libgridxc-test6 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test6.dir/build.make Testers/CMakeFiles/libgridxc-test6.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 76%] Building Fortran object Testers/CMakeFiles/libgridxc-test6.dir/test6.f90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test6.f90 -o CMakeFiles/libgridxc-test6.dir/test6.f90.o [ 78%] Linking Fortran executable libgridxc-test4 cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test4.dir/link.txt --verbose=1 /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test4.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test4.dir/test4.F90.o" -o libgridxc-test4 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 80%] Linking Fortran executable libgridxc-test1 cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test1.dir/link.txt --verbose=1 [ 80%] Built target libgridxc-test4 make -f Testers/CMakeFiles/libgridxc-test_libxc.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/DependInfo.cmake "--color=" Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/depend.internal". Scanning dependencies of target libgridxc-test_libxc make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_libxc.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 82%] Building Fortran object Testers/CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test_libxc.F90 -o CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o [ 84%] Linking Fortran executable libgridxc-test3 cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test3.dir/link.txt --verbose=1 [ 86%] Linking Fortran executable libgridxc-test6 cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test6.dir/link.txt --verbose=1 /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test1.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test1.dir/test1.f90.o" -o libgridxc-test1 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 86%] Built target libgridxc-test1 make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/DependInfo.cmake "--color=" Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend.internal". Scanning dependencies of target libgridxc-test_libxc2 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test6.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test6.dir/test6.f90.o" -o libgridxc-test6 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 88%] Building Fortran object Testers/CMakeFiles/libgridxc-test_libxc2.dir/test_libxc2.F90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test_libxc2.F90 -o CMakeFiles/libgridxc-test_libxc2.dir/test_libxc2.F90.o [ 88%] Built target libgridxc-test6 make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/DependInfo.cmake "--color=" /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test3.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test3.dir/test3.F90.o" -o libgridxc-test3 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/depend.internal". Scanning dependencies of target libgridxc-test_match make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 88%] Built target libgridxc-test3 make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_hse06.dir/DependInfo.cmake "--color=" [ 90%] Building Fortran object Testers/CMakeFiles/libgridxc-test_match.dir/test_match.F90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test_match.F90 -o CMakeFiles/libgridxc-test_match.dir/test_match.F90.o Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_hse06.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_hse06.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_hse06.dir/depend.internal". Scanning dependencies of target libgridxc-test_hse06 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 92%] Building Fortran object Testers/CMakeFiles/libgridxc-test_hse06.dir/test_hse06.F90.o cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace -c /build/reproducible-path/libgridxc-2.0.2/Testers/test_hse06.F90 -o CMakeFiles/libgridxc-test_hse06.dir/test_hse06.F90.o [ 94%] Linking Fortran executable libgridxc-test_libxc cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_libxc.dir/link.txt --verbose=1 [ 96%] Linking Fortran executable libgridxc-test_match /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test_libxc.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o" -o libgridxc-test_libxc ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_match.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 98%] Linking Fortran executable libgridxc-test_libxc2 [100%] Linking Fortran executable libgridxc-test_hse06 cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_libxc2.dir/link.txt --verbose=1 cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_hse06.dir/link.txt --verbose=1 [100%] Built target libgridxc-test_libxc /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test_match.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test_match.dir/test_match.F90.o" -o libgridxc-test_match ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test_libxc2.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test_libxc2.dir/test_libxc2.F90.o" -o libgridxc-test_libxc2 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' /usr/bin/f95 -Wl,-z,relro -Wl,--dependency-file,CMakeFiles/libgridxc-test_hse06.dir/link.d -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.2=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -O2 -fbacktrace "CMakeFiles/libgridxc-test_hse06.dir/test_hse06.F90.o" -o libgridxc-test_hse06 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [100%] Built target libgridxc-test_match [100%] Built target libgridxc-test_libxc2 [100%] Built target libgridxc-test_hse06 make[2]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' dh_auto_test -O--buildsystem=cmake cd obj-arm-linux-gnueabihf && make -j4 test ARGS\+=--verbose ARGS\+=-j4 make[1]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' Running tests... /usr/bin/ctest --force-new-ctest-process --verbose -j4 UpdateCTestConfiguration from :/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/DartConfiguration.tcl Test project /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: libgridxc_test1 1: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test1 1: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 1: Test timeout computed to be: 10000000 test 2 Start 2: libgridxc_test2 2: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test2 2: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 2: Test timeout computed to be: 10000000 test 3 Start 3: libgridxc_test3 3: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test3 3: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 3: Test timeout computed to be: 10000000 test 4 Start 4: libgridxc_test4 4: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test4 4: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 4: Test timeout computed to be: 10000000 1: 1: iSpin dens gradDens 1: 1 0.012454543 -0.061346294 -0.068923405 -0.106577679 1: 2 0.009313792 -0.097071676 0.032777474 0.040672409 1: 3 -0.001792404 -0.094792515 0.005206488 0.032900796 1: 4 0.000126122 -0.028726647 0.033749071 0.070134047 1: 1: func auth xyz iSpin Ex|Ec deriv(anal) deriv(num) diff err 1: LDA PZ 0 1 Ex -0.286794975 -0.286794983 0.000000008 0 1: LDA PZ 0 1 Ec -0.045318233 -0.045318233 0.000000000 0 1: LDA PZ 0 2 Ex -0.260107171 -0.260107171 0.000000000 0 1: LDA PZ 0 2 Ec -0.055267488 -0.055267488 0.000000000 0 1: LDA PZ 0 3 Ex 0.015230538 0.015230538 0.000000000 0 1: LDA PZ 0 3 Ec -0.005677969 -0.005677969 0.000000000 0 1: LDA PZ 0 4 Ex -0.001071693 -0.001071695 0.000000002 0 1: LDA PZ 0 4 Ec 0.000399529 0.000399529 0.000000000 0 1: 1: LDA PW92 0 1 Ex -0.286794967 -0.286794960 0.000000007 0 1: LDA PW92 0 1 Ec -0.045526830 -0.045526830 0.000000000 0 1: LDA PW92 0 2 Ex -0.260107164 -0.260107155 0.000000009 0 1: LDA PW92 0 2 Ec -0.054196335 -0.054196335 0.000000000 0 1: LDA PW92 0 3 Ex 0.015230537 0.015230538 0.000000000 0 1: LDA PW92 0 3 Ec -0.004947624 -0.004947624 0.000000000 0 1: LDA PW92 0 4 Ex -0.001071693 -0.001071692 0.000000002 0 1: LDA PW92 0 4 Ec 0.000348138 0.000348138 0.000000001 0 1: 1: GGA PW91 0 1 Ex -0.568922409 -0.526661612 0.042260796 2 1: GGA PW91 0 1 Ec -0.001425545 -0.001425545 0.000000000 0 1: GGA PW91 1 1 Ex -0.001378028 -0.001378028 0.000000000 0 1: GGA PW91 1 1 Ec -0.000100633 -0.000100633 0.000000000 0 1: GGA PW91 2 1 Ex -0.004476778 -0.004476778 0.000000000 0 1: GGA PW91 2 1 Ec -0.000022961 -0.000022961 0.000000000 0 1: GGA PW91 3 1 Ex -0.008513248 -0.008513248 0.000000000 0 1: GGA PW91 3 1 Ec -0.000041866 -0.000041866 0.000000000 0 1: GGA PW91 0 2 Ex -0.418944885 -0.461205680 0.042260795 2 1: GGA PW91 0 2 Ec -0.001481359 -0.001481359 0.000000000 0 1: GGA PW91 1 2 Ex -0.007577573 -0.007577573 0.000000000 0 1: GGA PW91 1 2 Ec -0.000100633 -0.000100633 0.000000000 0 1: GGA PW91 2 2 Ex -0.000127952 -0.000127952 0.000000000 0 1: GGA PW91 2 2 Ec -0.000022961 -0.000022961 0.000000000 0 1: GGA PW91 3 2 Ex -0.000098407 -0.000098407 0.000000000 0 1: GGA PW91 3 2 Ec -0.000041866 -0.000041866 0.000000000 0 1: GGA PW91 0 3 Ex 0.085591095 0.100643767 0.015052672 2 1: GGA PW91 0 3 Ec -0.000031853 -0.000031853 0.000000000 0 1: GGA PW91 1 3 Ex -0.003538036 -0.003538036 0.000000000 0 1: GGA PW91 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PW91 2 3 Ex 0.002481844 0.002481844 0.000000000 0 1: GGA PW91 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PW91 3 3 Ex 0.004802289 0.004802289 0.000000000 0 1: GGA PW91 3 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PW91 0 4 Ex -0.006022597 -0.318298105 0.312275509 2 1: GGA PW91 0 4 Ec 0.000002241 0.000002241 0.000000000 0 1: GGA PW91 1 4 Ex 0.000248953 0.000248953 0.000000000 0 1: GGA PW91 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW91 2 4 Ex -0.000174634 -0.000174634 0.000000000 0 1: GGA PW91 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW91 3 4 Ex -0.000337912 -0.000337912 0.000000000 0 1: GGA PW91 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA PBE 0 1 Ex -0.439841467 -0.475846576 0.036005109 2 1: GGA PBE 0 1 Ec -0.001036197 -0.001036197 0.000000000 0 1: GGA PBE 1 1 Ex -0.000018316 -0.000018316 0.000000000 0 1: GGA PBE 1 1 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA PBE 2 1 Ex 0.001889043 0.001889043 0.000000000 0 1: GGA PBE 2 1 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA PBE 3 1 Ex 0.003603822 0.003603822 0.000000000 0 1: GGA PBE 3 1 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA PBE 0 2 Ex -0.441889438 -0.405884327 0.036005111 2 1: GGA PBE 0 2 Ec -0.001121107 -0.001121107 0.000000000 0 1: GGA PBE 1 2 Ex 0.000276375 0.000276375 0.000000000 0 1: GGA PBE 1 2 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA PBE 2 2 Ex 0.000359022 0.000359022 0.000000000 0 1: GGA PBE 2 2 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA PBE 3 2 Ex 0.000679544 0.000679544 0.000000000 0 1: GGA PBE 3 2 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA PBE 0 3 Ex -0.001168763 -0.026439115 0.025270353 2 1: GGA PBE 0 3 Ec -0.000048458 -0.000048458 0.000000000 0 1: GGA PBE 1 3 Ex 0.000168178 0.000168178 0.000000000 0 1: GGA PBE 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBE 2 3 Ex -0.000873172 -0.000873172 0.000000000 0 1: GGA PBE 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBE 3 3 Ex -0.001668864 -0.001668864 0.000000000 0 1: GGA PBE 3 3 Ec -0.000000000 -0.000000000 0.000000000 0 1: GGA PBE 0 4 Ex 0.000082240 0.089256996 0.089174757 2 1: GGA PBE 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA PBE 1 4 Ex -0.000011834 -0.000011834 0.000000000 0 1: GGA PBE 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBE 2 4 Ex 0.000061441 0.000061441 0.000000000 0 1: GGA PBE 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBE 3 4 Ex 0.000117429 0.000117429 0.000000000 0 1: GGA PBE 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA RPBE 0 1 Ex -0.511511300 -0.515845526 0.004334227 2 1: GGA RPBE 0 1 Ec -0.001036197 -0.001036197 0.000000000 0 1: GGA RPBE 1 1 Ex -0.000008982 -0.000008982 0.000000000 0 1: GGA RPBE 1 1 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA RPBE 2 1 Ex 0.000216459 0.000216459 0.000000000 0 1: GGA RPBE 2 1 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA RPBE 3 1 Ex 0.000413082 0.000413083 0.000000000 0 1: GGA RPBE 3 1 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA RPBE 0 2 Ex -0.468026093 -0.463691864 0.004334228 2 1: GGA RPBE 0 2 Ec -0.001121107 -0.001121107 0.000000000 0 1: GGA RPBE 1 2 Ex -0.000001852 -0.000001852 0.000000000 0 1: GGA RPBE 1 2 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA RPBE 2 2 Ex 0.000044640 0.000044640 0.000000000 0 1: GGA RPBE 2 2 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA RPBE 3 2 Ex 0.000085188 0.000085188 0.000000000 0 1: GGA RPBE 3 2 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA RPBE 0 3 Ex 0.024816695 0.021703967 0.003112728 2 1: GGA RPBE 0 3 Ec -0.000048458 -0.000048458 0.000000000 0 1: GGA RPBE 1 3 Ex 0.000004069 0.000004069 0.000000000 0 1: GGA RPBE 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA RPBE 2 3 Ex -0.000098056 -0.000098056 0.000000000 0 1: GGA RPBE 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA RPBE 3 3 Ex -0.000187127 -0.000187127 0.000000000 0 1: GGA RPBE 3 3 Ec -0.000000000 -0.000000000 0.000000000 0 1: GGA RPBE 0 4 Ex -0.001746221 0.007983588 0.009729808 2 1: GGA RPBE 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA RPBE 1 4 Ex -0.000000286 -0.000000286 0.000000000 0 1: GGA RPBE 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA RPBE 2 4 Ex 0.000006900 0.000006900 0.000000000 0 1: GGA RPBE 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA RPBE 3 4 Ex 0.000013167 0.000013167 0.000000000 0 1: GGA RPBE 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA revPBE 0 1 Ex -0.478583316 -0.552430900 0.073847585 2 1: GGA revPBE 0 1 Ec -0.001036197 -0.001036197 0.000000000 0 1: GGA revPBE 1 1 Ex -0.000021499 -0.000021499 0.000000000 0 1: GGA revPBE 1 1 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA revPBE 2 1 Ex 0.003900427 0.003900427 0.000000000 0 1: GGA revPBE 2 1 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA revPBE 3 1 Ex 0.007440725 0.007440725 0.000000000 0 1: GGA revPBE 3 1 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA revPBE 0 2 Ex -0.523209360 -0.449361773 0.073847587 2 1: GGA revPBE 0 2 Ec -0.001121107 -0.001121107 0.000000000 0 1: GGA revPBE 1 2 Ex 0.000650129 0.000650129 0.000000000 0 1: GGA revPBE 1 2 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA revPBE 2 2 Ex 0.000732995 0.000732995 0.000000000 0 1: GGA revPBE 2 2 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA revPBE 3 2 Ex 0.001385738 0.001385737 0.000000000 0 1: GGA revPBE 3 2 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA revPBE 0 3 Ex -0.025467763 -0.077130314 0.051662551 2 1: GGA revPBE 0 3 Ec -0.000048458 -0.000048458 0.000000000 0 1: GGA revPBE 1 3 Ex 0.000383293 0.000383293 0.000000000 0 1: GGA revPBE 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA revPBE 2 3 Ex -0.001807630 -0.001807630 0.000000000 0 1: GGA revPBE 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA revPBE 3 3 Ex -0.003455538 -0.003455538 0.000000000 0 1: GGA revPBE 3 3 Ec -0.000000000 -0.000000000 0.000000000 0 1: GGA revPBE 0 4 Ex 0.001792033 0.187075455 0.185283422 2 1: GGA revPBE 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA revPBE 1 4 Ex -0.000026970 -0.000026970 0.000000000 0 1: GGA revPBE 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA revPBE 2 4 Ex 0.000127193 0.000127193 0.000000000 0 1: GGA revPBE 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA revPBE 3 4 Ex 0.000243148 0.000243148 0.000000000 0 1: GGA revPBE 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA LYP 0 1 Ex -0.295923395 -0.396770550 0.100847155 2 1: GGA LYP 0 1 Ec -0.247093937 -0.582156629 0.335062692 2 1: GGA LYP 1 1 Ex 0.003870019 0.003870019 0.000000000 0 1: GGA LYP 1 1 Ec -0.046378937 -0.046378937 0.000000000 0 1: GGA LYP 2 1 Ex 0.011621988 0.011621988 0.000000000 0 1: GGA LYP 2 1 Ec -0.002571267 -0.002571267 0.000000000 0 1: GGA LYP 3 1 Ex 0.022095283 0.022095283 0.000000000 0 1: GGA LYP 3 1 Ec -0.004013279 -0.004013279 0.000000000 0 1: GGA LYP 0 2 Ex -0.324571439 -0.223724284 0.100847155 2 1: GGA LYP 0 2 Ec -0.736538508 -0.401475815 0.335062692 2 1: GGA LYP 1 2 Ex 0.021096720 0.021096720 0.000000000 0 1: GGA LYP 1 2 Ec -0.072622260 -0.072622260 0.000000000 0 1: GGA LYP 2 2 Ex 0.000183379 0.000183379 0.000000000 0 1: GGA LYP 2 2 Ec -0.004167960 -0.004167960 0.000000000 0 1: GGA LYP 3 2 Ex -0.000055750 -0.000055750 0.000000000 0 1: GGA LYP 3 2 Ec -0.006554576 -0.006554576 0.000000000 0 1: GGA LYP 0 3 Ex -0.016349233 -0.046198504 0.029849271 2 1: GGA LYP 0 3 Ec -0.279322501 -0.586824084 0.307501583 2 1: GGA LYP 1 3 Ex 0.009831155 0.009831155 0.000000000 0 1: GGA LYP 1 3 Ec -0.014976876 -0.014976876 0.000000000 0 1: GGA LYP 2 3 Ex -0.006527932 -0.006527932 0.000000000 0 1: GGA LYP 2 3 Ec -0.000911221 -0.000911221 0.000000000 0 1: GGA LYP 3 3 Ex -0.012641436 -0.012641436 0.000000000 0 1: GGA LYP 3 3 Ec -0.001450300 -0.001450300 0.000000000 0 1: GGA LYP 0 4 Ex 0.001150410 0.832614280 0.831463871 2 1: GGA LYP 0 4 Ec 0.019654460 -0.178509377 0.198163837 2 1: GGA LYP 1 4 Ex -0.000691767 -0.000691767 0.000000000 0 1: GGA LYP 1 4 Ec 0.001053844 0.001053844 0.000000000 0 1: GGA LYP 2 4 Ex 0.000459336 0.000459336 0.000000000 0 1: GGA LYP 2 4 Ec 0.000064118 0.000064118 0.000000000 0 1: GGA LYP 3 4 Ex 0.000889512 0.000889512 0.000000000 0 1: GGA LYP 3 4 Ec 0.000102050 0.000102050 0.000000000 0 1: 1: GGA WC 0 1 Ex -0.432257144 -0.471165029 0.038907884 2 1: GGA WC 0 1 Ec -0.001036197 -0.001036197 0.000000000 0 1: GGA WC 1 1 Ex -0.000014219 -0.000014219 0.000000000 0 1: GGA WC 1 1 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA WC 2 1 Ex 0.002050338 0.002050338 0.000000000 0 1: GGA WC 2 1 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA WC 3 1 Ex 0.003911423 0.003911423 0.000000000 0 1: GGA WC 3 1 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA WC 0 2 Ex -0.437528851 -0.398620965 0.038907886 2 1: GGA WC 0 2 Ec -0.001121107 -0.001121107 0.000000000 0 1: GGA WC 1 2 Ex 0.000327541 0.000327541 0.000000000 0 1: GGA WC 1 2 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA WC 2 2 Ex 0.000386798 0.000386798 0.000000000 0 1: GGA WC 2 2 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA WC 3 2 Ex 0.000731545 0.000731545 0.000000000 0 1: GGA WC 3 2 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA WC 0 3 Ex -0.003008525 -0.030258029 0.027249504 2 1: GGA WC 0 3 Ec -0.000048458 -0.000048458 0.000000000 0 1: GGA WC 1 3 Ex 0.000195040 0.000195040 0.000000000 0 1: GGA WC 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA WC 2 3 Ex -0.000949370 -0.000949370 0.000000000 0 1: GGA WC 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA WC 3 3 Ex -0.001814734 -0.001814734 0.000000000 0 1: GGA WC 3 3 Ec -0.000000000 -0.000000000 0.000000000 0 1: GGA WC 0 4 Ex 0.000211694 0.097402558 0.097190864 2 1: GGA WC 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA WC 1 4 Ex -0.000013724 -0.000013724 0.000000000 0 1: GGA WC 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA WC 2 4 Ex 0.000066802 0.000066802 0.000000000 0 1: GGA WC 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA WC 3 4 Ex 0.000127693 0.000127693 0.000000000 0 1: GGA WC 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA PBEJsJrLO 0 1 Ex -0.415351621 -0.461252438 0.045900817 2 1: GGA PBEJsJrLO 0 1 Ec -0.002051681 -0.002051681 0.000000000 0 1: GGA PBEJsJrLO 1 1 Ex -0.000015183 -0.000015183 0.000000000 0 1: GGA PBEJsJrLO 1 1 Ec -0.000148129 -0.000148129 0.000000000 0 1: GGA PBEJsJrLO 2 1 Ex 0.002421417 0.002421417 0.000000000 0 1: GGA PBEJsJrLO 2 1 Ec -0.000033798 -0.000033798 0.000000000 0 1: GGA PBEJsJrLO 3 1 Ex 0.004619298 0.004619298 0.000000000 0 1: GGA PBEJsJrLO 3 1 Ec -0.000061625 -0.000061625 0.000000000 0 1: GGA PBEJsJrLO 0 2 Ex -0.432011598 -0.386110779 0.045900818 2 1: GGA PBEJsJrLO 0 2 Ec -0.002220750 -0.002220750 0.000000000 0 1: GGA PBEJsJrLO 1 2 Ex 0.000394662 0.000394662 0.000000000 0 1: GGA PBEJsJrLO 1 2 Ec -0.000148129 -0.000148129 0.000000000 0 1: GGA PBEJsJrLO 2 2 Ex 0.000455983 0.000455983 0.000000000 0 1: GGA PBEJsJrLO 2 2 Ec -0.000033798 -0.000033798 0.000000000 0 1: GGA PBEJsJrLO 3 2 Ex 0.000862231 0.000862231 0.000000000 0 1: GGA PBEJsJrLO 3 2 Ec -0.000061625 -0.000061625 0.000000000 0 1: GGA PBEJsJrLO 0 3 Ex -0.009507729 -0.041638180 0.032130451 2 1: GGA PBEJsJrLO 0 3 Ec -0.000096486 -0.000096486 0.000000000 0 1: GGA PBEJsJrLO 1 3 Ex 0.000233896 0.000233896 0.000000000 0 1: GGA PBEJsJrLO 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrLO 2 3 Ex -0.001121659 -0.001121659 0.000000000 0 1: GGA PBEJsJrLO 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrLO 3 3 Ex -0.002144131 -0.002144131 0.000000000 0 1: GGA PBEJsJrLO 3 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrLO 0 4 Ex 0.000669009 0.115564154 0.114895145 2 1: GGA PBEJsJrLO 0 4 Ec 0.000006789 0.000006789 0.000000000 0 1: GGA PBEJsJrLO 1 4 Ex -0.000016458 -0.000016458 0.000000000 0 1: GGA PBEJsJrLO 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrLO 2 4 Ex 0.000078925 0.000078925 0.000000000 0 1: GGA PBEJsJrLO 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrLO 3 4 Ex 0.000150871 0.000150871 0.000000000 0 1: GGA PBEJsJrLO 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA PBEJsJrHEG 0 1 Ex -0.392040932 -0.416689221 0.024648289 2 1: GGA PBEJsJrHEG 0 1 Ec -0.002051681 -0.002051681 0.000000000 0 1: GGA PBEJsJrHEG 1 1 Ex -0.000012578 -0.000012578 0.000000000 0 1: GGA PBEJsJrHEG 1 1 Ec -0.000148129 -0.000148129 0.000000000 0 1: GGA PBEJsJrHEG 2 1 Ex 0.001293133 0.001293133 0.000000000 0 1: GGA PBEJsJrHEG 2 1 Ec -0.000033798 -0.000033798 0.000000000 0 1: GGA PBEJsJrHEG 3 1 Ex 0.002466976 0.002466976 0.000000000 0 1: GGA PBEJsJrHEG 3 1 Ec -0.000061625 -0.000061625 0.000000000 0 1: GGA PBEJsJrHEG 0 2 Ex -0.384979015 -0.360330724 0.024648291 2 1: GGA PBEJsJrHEG 0 2 Ec -0.002220750 -0.002220750 0.000000000 0 1: GGA PBEJsJrHEG 1 2 Ex 0.000188997 0.000188997 0.000000000 0 1: GGA PBEJsJrHEG 1 2 Ec -0.000148129 -0.000148129 0.000000000 0 1: GGA PBEJsJrHEG 2 2 Ex 0.000245787 0.000245787 0.000000000 0 1: GGA PBEJsJrHEG 2 2 Ec -0.000033798 -0.000033798 0.000000000 0 1: GGA PBEJsJrHEG 3 2 Ex 0.000465220 0.000465220 0.000000000 0 1: GGA PBEJsJrHEG 3 2 Ec -0.000061625 -0.000061625 0.000000000 0 1: GGA PBEJsJrHEG 0 3 Ex 0.004030185 -0.013269738 0.017299923 2 1: GGA PBEJsJrHEG 0 3 Ec -0.000096486 -0.000096486 0.000000000 0 1: GGA PBEJsJrHEG 1 3 Ex 0.000115037 0.000115037 0.000000000 0 1: GGA PBEJsJrHEG 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrHEG 2 3 Ex -0.000597713 -0.000597713 0.000000000 0 1: GGA PBEJsJrHEG 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrHEG 3 3 Ex -0.001142388 -0.001142388 0.000000000 0 1: GGA PBEJsJrHEG 3 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrHEG 0 4 Ex -0.000283583 0.060757730 0.061041313 2 1: GGA PBEJsJrHEG 0 4 Ec 0.000006789 0.000006789 0.000000000 0 1: GGA PBEJsJrHEG 1 4 Ex -0.000008095 -0.000008095 0.000000000 0 1: GGA PBEJsJrHEG 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrHEG 2 4 Ex 0.000042058 0.000042058 0.000000000 0 1: GGA PBEJsJrHEG 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrHEG 3 4 Ex 0.000080384 0.000080384 0.000000000 0 1: GGA PBEJsJrHEG 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA PBEGcGxLO 0 1 Ex -0.400376497 -0.451827485 0.051450988 2 1: GGA PBEGcGxLO 0 1 Ec -0.001036197 -0.001036197 0.000000000 0 1: GGA PBEGcGxLO 1 1 Ex -0.000010129 -0.000010129 0.000000000 0 1: GGA PBEGcGxLO 1 1 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA PBEGcGxLO 2 1 Ex 0.002725330 0.002725330 0.000000000 0 1: GGA PBEGcGxLO 2 1 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA PBEGcGxLO 3 1 Ex 0.005198934 0.005198934 0.000000000 0 1: GGA PBEGcGxLO 3 1 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA PBEGcGxLO 0 2 Ex -0.425520122 -0.374069133 0.051450990 2 1: GGA PBEGcGxLO 0 2 Ec -0.001121107 -0.001121107 0.000000000 0 1: GGA PBEGcGxLO 1 2 Ex 0.000478091 0.000478091 0.000000000 0 1: GGA PBEGcGxLO 1 2 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA PBEGcGxLO 2 2 Ex 0.000509675 0.000509675 0.000000000 0 1: GGA PBEGcGxLO 2 2 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA PBEGcGxLO 3 2 Ex 0.000963046 0.000963046 0.000000000 0 1: GGA PBEGcGxLO 3 2 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA PBEGcGxLO 0 3 Ex -0.014349286 -0.050292928 0.035943642 2 1: GGA PBEGcGxLO 0 3 Ec -0.000048458 -0.000048458 0.000000000 0 1: GGA PBEGcGxLO 1 3 Ex 0.000278623 0.000278623 0.000000000 0 1: GGA PBEGcGxLO 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxLO 2 3 Ex -0.001264458 -0.001264458 0.000000000 0 1: GGA PBEGcGxLO 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxLO 3 3 Ex -0.002417391 -0.002417391 0.000000000 0 1: GGA PBEGcGxLO 3 3 Ec -0.000000000 -0.000000000 0.000000000 0 1: GGA PBEGcGxLO 0 4 Ex 0.001009684 0.130819552 0.129809868 2 1: GGA PBEGcGxLO 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA PBEGcGxLO 1 4 Ex -0.000019605 -0.000019605 0.000000000 0 1: GGA PBEGcGxLO 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxLO 2 4 Ex 0.000088973 0.000088973 0.000000000 0 1: GGA PBEGcGxLO 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxLO 3 4 Ex 0.000170099 0.000170099 0.000000000 0 1: GGA PBEGcGxLO 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA PBEGcGxHEG 0 1 Ex -0.383203770 -0.411504888 0.028301117 2 1: GGA PBEGcGxHEG 0 1 Ec -0.001036197 -0.001036197 0.000000000 0 1: GGA PBEGcGxHEG 1 1 Ex -0.000011955 -0.000011955 0.000000000 0 1: GGA PBEGcGxHEG 1 1 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA PBEGcGxHEG 2 1 Ex 0.001488788 0.001488788 0.000000000 0 1: GGA PBEGcGxHEG 2 1 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA PBEGcGxHEG 3 1 Ex 0.002840187 0.002840187 0.000000000 0 1: GGA PBEGcGxHEG 3 1 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA PBEGcGxHEG 0 2 Ex -0.381486956 -0.353185837 0.028301119 2 1: GGA PBEGcGxHEG 0 2 Ec -0.001121107 -0.001121107 0.000000000 0 1: GGA PBEGcGxHEG 1 2 Ex 0.000229893 0.000229893 0.000000000 0 1: GGA PBEGcGxHEG 1 2 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA PBEGcGxHEG 2 2 Ex 0.000281690 0.000281690 0.000000000 0 1: GGA PBEGcGxHEG 2 2 Ec -0.000017137 -0.000017137 0.000000000 0 1: GGA PBEGcGxHEG 3 2 Ex 0.000532923 0.000532923 0.000000000 0 1: GGA PBEGcGxHEG 3 2 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA PBEGcGxHEG 0 3 Ex 0.000979774 -0.018858010 0.019837784 2 1: GGA PBEGcGxHEG 0 3 Ec -0.000048458 -0.000048458 0.000000000 0 1: GGA PBEGcGxHEG 1 3 Ex 0.000138021 0.000138021 0.000000000 0 1: GGA PBEGcGxHEG 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxHEG 2 3 Ex -0.000688882 -0.000688882 0.000000000 0 1: GGA PBEGcGxHEG 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxHEG 3 3 Ex -0.001316739 -0.001316739 0.000000000 0 1: GGA PBEGcGxHEG 3 3 Ec -0.000000000 -0.000000000 0.000000000 0 1: GGA PBEGcGxHEG 0 4 Ex -0.000068942 0.070387376 0.070456318 2 1: GGA PBEGcGxHEG 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA PBEGcGxHEG 1 4 Ex -0.000009712 -0.000009712 0.000000000 0 1: GGA PBEGcGxHEG 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxHEG 2 4 Ex 0.000048473 0.000048473 0.000000000 0 1: GGA PBEGcGxHEG 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxHEG 3 4 Ex 0.000092652 0.000092652 0.000000000 0 1: GGA PBEGcGxHEG 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA PBESOL 0 1 Ex -0.400376497 -0.451827485 0.051450988 2 1: GGA PBESOL 0 1 Ec -0.002051681 -0.002051681 0.000000000 0 1: GGA PBESOL 1 1 Ex -0.000010129 -0.000010129 0.000000000 0 1: GGA PBESOL 1 1 Ec -0.000148129 -0.000148129 0.000000000 0 1: GGA PBESOL 2 1 Ex 0.002725330 0.002725330 0.000000000 0 1: GGA PBESOL 2 1 Ec -0.000033798 -0.000033798 0.000000000 0 1: GGA PBESOL 3 1 Ex 0.005198934 0.005198934 0.000000000 0 1: GGA PBESOL 3 1 Ec -0.000061625 -0.000061625 0.000000000 0 1: GGA PBESOL 0 2 Ex -0.425520122 -0.374069133 0.051450990 2 1: GGA PBESOL 0 2 Ec -0.002220750 -0.002220750 0.000000000 0 1: GGA PBESOL 1 2 Ex 0.000478091 0.000478091 0.000000000 0 1: GGA PBESOL 1 2 Ec -0.000148129 -0.000148129 0.000000000 0 1: GGA PBESOL 2 2 Ex 0.000509675 0.000509675 0.000000000 0 1: GGA PBESOL 2 2 Ec -0.000033798 -0.000033798 0.000000000 0 1: GGA PBESOL 3 2 Ex 0.000963046 0.000963046 0.000000000 0 1: GGA PBESOL 3 2 Ec -0.000061625 -0.000061625 0.000000000 0 1: GGA PBESOL 0 3 Ex -0.014349286 -0.050292928 0.035943642 2 1: GGA PBESOL 0 3 Ec -0.000096486 -0.000096486 0.000000000 0 1: GGA PBESOL 1 3 Ex 0.000278623 0.000278623 0.000000000 0 1: GGA PBESOL 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBESOL 2 3 Ex -0.001264458 -0.001264458 0.000000000 0 1: GGA PBESOL 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBESOL 3 3 Ex -0.002417391 -0.002417391 0.000000000 0 1: GGA PBESOL 3 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBESOL 0 4 Ex 0.001009684 0.130819552 0.129809868 2 1: GGA PBESOL 0 4 Ec 0.000006789 0.000006789 0.000000000 0 1: GGA PBESOL 1 4 Ex -0.000019605 -0.000019605 0.000000000 0 1: GGA PBESOL 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBESOL 2 4 Ex 0.000088973 0.000088973 0.000000000 0 1: GGA PBESOL 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PBESOL 3 4 Ex 0.000170099 0.000170099 0.000000000 0 1: GGA PBESOL 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA AM05 0 1 Ex -0.252331670 -0.321028679 0.068697009 2 1: GGA AM05 0 1 Ec -0.037264020 -0.037055786 0.000208234 2 1: GGA AM05 1 1 Ex 0.002578972 0.002578972 0.000000000 0 1: GGA AM05 1 1 Ec 0.000000132 0.000000132 0.000000000 0 1: GGA AM05 2 1 Ex 0.007824408 0.007824408 0.000000000 0 1: GGA AM05 2 1 Ec -0.000010883 -0.000010883 0.000000000 0 1: GGA AM05 3 1 Ex 0.014875978 0.014875978 0.000000000 0 1: GGA AM05 3 1 Ec -0.000020762 -0.000020762 0.000000000 0 1: GGA AM05 0 2 Ex -0.269316150 -0.200619142 0.068697009 2 1: GGA AM05 0 2 Ec -0.044047816 -0.044256050 0.000208234 2 1: GGA AM05 1 2 Ex 0.014074201 0.014074201 0.000000000 0 1: GGA AM05 1 2 Ec -0.000001461 -0.000001461 0.000000000 0 1: GGA AM05 2 2 Ex 0.000136929 0.000136929 0.000000000 0 1: GGA AM05 2 2 Ec -0.000002082 -0.000002082 0.000000000 0 1: GGA AM05 3 2 Ex -0.000009359 -0.000009359 0.000000000 0 1: GGA AM05 3 2 Ec -0.000003943 -0.000003943 0.000000000 0 1: GGA AM05 0 3 Ex -0.009692921 -0.030624134 0.020931213 2 1: GGA AM05 0 3 Ec -0.003871464 -0.003725038 0.000146426 2 3: 3: funcs= VDW 3: auths= BH 3: nMesh, Ecut = 9 18 27 30.000000 1: GGA AM05 1 3 Ex 0.006560244 0.006560244 0.000000000 0 1: GGA AM05 1 3 Ec -0.000000910 -0.000000910 0.000000000 0 1: GGA AM05 2 3 Ex -0.004387189 -0.004387189 0.000000000 0 1: GGA AM05 2 3 Ec 0.000005022 0.000005022 0.000000000 0 1: GGA AM05 3 3 Ex -0.008494955 -0.008494955 0.000000000 0 1: GGA AM05 3 3 Ec 0.000009598 0.000009598 0.000000000 0 1: GGA AM05 0 4 Ex 0.000682040 0.558577318 0.557895278 2 1: GGA AM05 0 4 Ec 0.000272415 -0.000239399 0.000511814 2 1: GGA AM05 1 4 Ex -0.000461610 -0.000461610 0.000000000 0 1: GGA AM05 1 4 Ec 0.000000064 0.000000064 0.000000000 0 1: GGA AM05 2 4 Ex 0.000308704 0.000308704 0.000000000 0 1: GGA AM05 2 4 Ec -0.000000353 -0.000000353 0.000000000 0 1: GGA AM05 3 4 Ex 0.000597745 0.000597745 0.000000000 0 1: GGA AM05 3 4 Ec -0.000000675 -0.000000675 0.000000000 0 1: 1: GGA PW86 0 1 Ex -0.383804709 -0.443680046 0.059875337 2 1: GGA PW86 0 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 1 1 Ex 0.001228418 0.001228418 0.000000000 0 1: GGA PW86 1 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 2 1 Ex 0.005173866 0.005173866 0.000000000 0 1: GGA PW86 2 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 3 1 Ex 0.009845862 0.009845862 0.000000000 0 1: GGA PW86 3 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 0 2 Ex -0.403306972 -0.343431633 0.059875339 2 1: GGA PW86 0 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 1 2 Ex 0.006983851 0.006983851 0.000000000 0 1: GGA PW86 1 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 2 2 Ex 0.000333085 0.000333085 0.000000000 0 1: GGA PW86 2 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 3 2 Ex 0.000501125 0.000501125 0.000000000 0 1: GGA PW86 3 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 0 3 Ex -0.011129802 -0.040013416 0.028883615 2 1: GGA PW86 0 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PW86 1 3 Ex 0.003284585 0.003284585 0.000000000 0 1: GGA PW86 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PW86 2 3 Ex -0.002762599 -0.002762599 0.000000000 0 1: GGA PW86 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PW86 3 3 Ex -0.005332975 -0.005332975 0.000000000 0 1: GGA PW86 3 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PW86 0 4 Ex 0.000783146 0.335821401 0.335038256 2 1: GGA PW86 0 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 1 4 Ex -0.000231119 -0.000231119 0.000000000 0 1: GGA PW86 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 2 4 Ex 0.000194390 0.000194390 0.000000000 0 1: GGA PW86 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 3 4 Ex 0.000375253 0.000375253 0.000000000 0 1: GGA PW86 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA B88 0 1 Ex -0.295906494 -0.396749561 0.100843067 2 1: GGA B88 0 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 1 1 Ex 0.003869934 0.003869934 0.000000000 0 1: GGA B88 1 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 2 1 Ex 0.011621635 0.011621635 0.000000000 0 1: GGA B88 2 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 3 1 Ex 0.022094611 0.022094611 0.000000000 0 1: GGA B88 3 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 0 2 Ex -0.324554312 -0.223711243 0.100843069 2 1: GGA B88 0 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 1 2 Ex 0.021096238 0.021096238 0.000000000 0 1: GGA B88 1 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 2 2 Ex 0.000183357 0.000183357 0.000000000 0 1: GGA B88 2 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 3 2 Ex -0.000055783 -0.000055783 0.000000000 0 1: GGA B88 3 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 0 3 Ex -0.016349104 -0.046196401 0.029847297 2 1: GGA B88 0 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA B88 1 3 Ex 0.009830928 0.009830928 0.000000000 0 1: GGA B88 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA B88 2 3 Ex -0.006527743 -0.006527743 0.000000000 0 1: GGA B88 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA B88 3 3 Ex -0.012641071 -0.012641071 0.000000000 0 1: GGA B88 3 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA B88 0 4 Ex 0.001150401 0.832592238 0.831441837 2 1: GGA B88 0 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 1 4 Ex -0.000691751 -0.000691751 0.000000000 0 1: GGA B88 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 2 4 Ex 0.000459323 0.000459323 0.000000000 0 1: GGA B88 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA B88 3 4 Ex 0.000889486 0.000889486 0.000000000 0 1: GGA B88 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA C09 0 1 Ex -0.399966563 -0.530093402 0.130126838 2 1: GGA C09 0 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 1 1 Ex -0.000031320 -0.000031320 0.000000000 0 1: GGA C09 1 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 2 1 Ex 0.006883536 0.006883536 0.000000000 0 1: GGA C09 2 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 3 1 Ex 0.013131383 0.013131383 0.000000000 0 1: GGA C09 3 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 0 2 Ex -0.496516402 -0.366389561 0.130126840 2 1: GGA C09 0 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 1 2 Ex 0.001179601 0.001179601 0.000000000 0 1: GGA C09 1 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 2 2 Ex 0.001290235 0.001290235 0.000000000 0 1: GGA C09 2 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 3 2 Ex 0.002438529 0.002438529 0.000000000 0 1: GGA C09 3 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 0 3 Ex -0.055100299 -0.146066399 0.090966100 2 1: GGA C09 0 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA C09 1 3 Ex 0.000691064 0.000691064 0.000000000 0 1: GGA C09 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA C09 2 3 Ex -0.003192056 -0.003192056 0.000000000 0 1: GGA C09 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA C09 3 3 Ex -0.006102335 -0.006102335 0.000000000 0 1: GGA C09 3 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA C09 0 4 Ex 0.003877119 0.331338055 0.327460936 2 1: GGA C09 0 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 1 4 Ex -0.000048627 -0.000048627 0.000000000 0 1: GGA C09 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 2 4 Ex 0.000224608 0.000224608 0.000000000 0 1: GGA C09 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 3 4 Ex 0.000429389 0.000429389 0.000000000 0 1: GGA C09 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: GGA BH 0 1 Ex -0.395054768 -0.452615123 0.057560355 2 1: GGA BH 0 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 1 1 Ex 0.001178997 0.001178997 0.000000000 0 1: GGA BH 1 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 2 1 Ex 0.004970717 0.004970717 0.000000000 0 1: GGA BH 2 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 3 1 Ex 0.009459294 0.009459294 0.000000000 0 1: GGA BH 3 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 0 2 Ex -0.411153950 -0.353593593 0.057560357 2 1: GGA BH 0 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 1 2 Ex 0.006703851 0.006703851 0.000000000 0 1: GGA BH 1 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 2 2 Ex 0.000320610 0.000320610 0.000000000 0 1: GGA BH 2 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 3 2 Ex 0.000482712 0.000482712 0.000000000 0 1: GGA BH 3 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 0 3 Ex -0.009187687 -0.036974667 0.027786980 2 1: GGA BH 0 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA BH 1 3 Ex 0.003152994 0.003152994 0.000000000 0 1: GGA BH 1 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA BH 2 3 Ex -0.002653783 -0.002653782 0.000000000 0 1: GGA BH 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA BH 3 3 Ex -0.005122871 -0.005122871 0.000000000 0 1: GGA BH 3 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA BH 0 4 Ex 0.000646489 0.322445363 0.321798873 2 1: GGA BH 0 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 1 4 Ex -0.000221860 -0.000221860 0.000000000 0 1: GGA BH 1 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 2 4 Ex 0.000186733 0.000186733 0.000000000 0 1: GGA BH 2 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA BH 3 4 Ex 0.000360470 0.000360470 0.000000000 0 1: GGA BH 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: 1: 1: iSpin dens gradDens 1: 1 0.821564647 -2.446241869 -0.134113570 -6.147510250 1: 2 0.811849323 3.297800308 -7.168956897 -5.664467161 1: 3 -0.449850852 5.122205234 -6.319083197 -3.569025140 1: 4 -0.137476639 7.538845692 -5.657575018 -2.201219113 1: GGA PW91 0 1 Ex -1.596027644 -1.656980220 0.060952576 2 1: GGA PW91 0 2 Ex -1.603086362 -1.542133771 0.060952590 2 1: GGA PW91 0 3 Ex -0.326841415 -0.352503028 0.025661614 2 1: GGA PW91 0 4 Ex -0.099884348 -0.018068122 0.081816226 2 1: GGA PBE 0 1 Ex -1.361508244 -1.493472320 0.131964076 2 1: GGA PBE 0 2 Ex -1.363958631 -1.231994540 0.131964091 2 1: GGA PBE 0 3 Ex -0.113460842 -0.173773378 0.060312535 2 1: GGA PBE 0 4 Ex -0.034674193 0.158017574 0.192691767 2 1: GGA RPBE 0 1 Ex -1.393706020 -1.540098129 0.146392109 2 1: GGA RPBE 0 2 Ex -1.397332823 -1.250940700 0.146392124 2 1: GGA RPBE 0 3 Ex -0.167932707 -0.234718216 0.066785509 2 1: GGA RPBE 0 4 Ex -0.051321064 0.162041751 0.213362814 2 1: GGA revPBE 0 1 Ex -1.484818814 -1.633685028 0.148866214 2 1: GGA revPBE 0 2 Ex -1.490205257 -1.341339028 0.148866229 2 1: GGA revPBE 0 3 Ex -0.249409694 -0.317573646 0.068163952 2 1: GGA revPBE 0 4 Ex -0.076220833 0.141565101 0.217785934 2 1: GGA LYP 0 1 Ex -1.141326207 -1.370010614 0.228684407 2 1: GGA LYP 0 1 Ec -0.366503849 -0.341245178 0.025258671 2 1: GGA LYP 0 2 Ex -1.138946085 -0.910261678 0.228684406 2 1: GGA LYP 0 2 Ec -0.371011885 -0.396270556 0.025258671 2 1: GGA LYP 0 3 Ex 0.110207353 0.002510909 0.107696444 2 1: GGA LYP 0 3 Ec -0.208736595 -0.194839757 0.013896839 2 1: GGA LYP 0 4 Ex 0.033679911 0.378003614 0.344323704 2 1: GGA LYP 0 4 Ec -0.063790933 -0.108371646 0.044580713 2 1: GGA WC 0 1 Ex -1.376555231 -1.476346038 0.099790807 2 1: GGA WC 0 2 Ex -1.378463192 -1.278672370 0.099790821 2 1: GGA WC 0 3 Ex -0.088344733 -0.133986265 0.045641532 2 1: GGA WC 0 4 Ex -0.026998586 0.118823571 0.145822157 2 1: GGA PBEJsJrLO 0 1 Ex -1.354656942 -1.455545734 0.100888792 2 1: GGA PBEJsJrLO 0 2 Ex -1.356505875 -1.255617068 0.100888806 2 1: GGA PBEJsJrLO 0 3 Ex -0.085611556 -0.131790358 0.046178801 2 1: GGA PBEJsJrLO 0 4 Ex -0.026163314 0.121378099 0.147541413 2 1: GGA PBEJsJrHEG 0 1 Ex -1.283361002 -1.374224145 0.090863143 2 1: GGA PBEJsJrHEG 0 2 Ex -1.283502332 -1.192639175 0.090863157 2 1: GGA PBEJsJrHEG 0 3 Ex -0.006544038 -0.048071407 0.041527369 2 1: GGA PBEJsJrHEG 0 4 Ex -0.001999890 0.130675364 0.132675254 2 1: GGA PBEGcGxLO 0 1 Ex -1.348046267 -1.434834641 0.086788374 2 1: GGA PBEGcGxLO 0 2 Ex -1.349520956 -1.262732567 0.086788389 2 1: GGA PBEGcGxLO 0 3 Ex -0.068282879 -0.108058164 0.039775285 2 1: GGA PBEGcGxLO 0 4 Ex -0.020867584 0.106218481 0.127086066 2 1: GGA PBEGcGxHEG 0 1 Ex -1.281302845 -1.359888769 0.078585924 2 1: GGA PBEGcGxHEG 0 2 Ex -1.281227792 -1.202641854 0.078585938 2 1: GGA PBEGcGxHEG 0 3 Ex 0.003475180 -0.032466287 0.035941468 2 1: GGA PBEGcGxHEG 0 4 Ex 0.001062032 0.115892913 0.114830881 2 1: GGA PBESOL 0 1 Ex -1.348046267 -1.434834641 0.086788374 2 1: GGA PBESOL 0 2 Ex -1.349520956 -1.262732567 0.086788389 2 1: GGA PBESOL 0 3 Ex -0.068282879 -0.108058164 0.039775285 2 1: GGA PBESOL 0 4 Ex -0.020867584 0.106218481 0.127086066 2 1: GGA AM05 0 1 Ex -1.080333634 -1.180492772 0.100159137 2 1: GGA AM05 0 1 Ec -0.083387592 -0.079137588 0.004250004 2 1: GGA AM05 0 2 Ex -1.075638130 -0.975478993 0.100159137 2 1: GGA AM05 0 2 Ec -0.083846136 -0.088096140 0.004250004 2 1: GGA AM05 0 3 Ex 0.217417013 0.169456157 0.047960856 2 1: GGA AM05 0 3 Ec -0.021232070 -0.019292899 0.001939172 2 1: GGA AM05 0 4 Ex 0.066443712 0.219842085 0.153398374 2 1: GGA AM05 0 4 Ec -0.006488625 -0.012683808 0.006195183 2 1: GGA PW86 0 1 Ex -1.250367059 -1.451707665 0.201340606 2 1: GGA PW86 0 2 Ex -1.251322316 -1.049981695 0.201340621 2 1: GGA PW86 0 3 Ex -0.044231495 -0.137310049 0.093078554 2 1: GGA PW86 0 4 Ex -0.013517363 0.283939939 0.297457303 2 1: GGA B88 0 1 Ex -1.140361185 -1.368938996 0.228577812 2 1: GGA B88 0 2 Ex -1.137987617 -0.909409789 0.228577828 2 1: GGA B88 0 3 Ex 0.109903847 0.002256926 0.107646921 2 1: GGA B88 0 4 Ex 0.033587158 0.377752636 0.344165478 2 1: GGA C09 0 1 Ex -1.539210571 -1.612411008 0.073200438 2 1: GGA C09 0 2 Ex -1.544522522 -1.471322070 0.073200452 2 1: GGA C09 0 3 Ex -0.245960485 -0.279520253 0.033559768 2 1: GGA C09 0 4 Ex -0.075166737 0.032061043 0.107227781 2 1: GGA BH 0 1 Ex -1.303410040 -1.410921963 0.107511923 2 1: GGA BH 0 2 Ex -1.303904971 -1.196393033 0.107511938 2 1: GGA BH 0 3 Ex -0.022916893 -0.073137339 0.050220445 2 1: GGA BH 0 4 Ex -0.007003516 0.153528931 0.160532446 2 1: 1: iSpin dens gradDens 1: 1 0.019727365 0.832474487 0.191483295 -0.625508298 1: 2 0.197780257 0.171454166 -0.452614412 0.114662393 1: 3 -0.047391641 -0.267580640 -0.234033912 0.850624394 1: 4 -0.030464043 0.083170119 0.271878970 -0.323087025 1: GGA PW91 0 1 Ex -0.055817912 -0.076184938 0.020367026 2 1: GGA PW91 0 2 Ex -0.652148933 -0.631781906 0.020367027 2 1: GGA PW91 0 3 Ex 0.158723093 0.198020436 0.039297343 2 1: GGA PW91 0 4 Ex 0.102029536 0.100415777 0.001613759 2 1: GGA PBE 0 1 Ex -0.364934263 -0.385002823 0.020068560 2 1: GGA PBE 0 2 Ex -0.675428422 -0.655359864 0.020068558 2 1: GGA PBE 0 3 Ex 0.082643014 0.121363247 0.038720233 2 1: GGA PBE 0 4 Ex 0.053124144 0.051535940 0.001588203 2 1: GGA RPBE 0 1 Ex -0.364610078 -0.386242699 0.021632621 2 1: GGA RPBE 0 2 Ex -0.671060365 -0.649427744 0.021632621 2 1: GGA RPBE 0 3 Ex 0.081566673 0.123304660 0.041737987 2 1: GGA RPBE 0 4 Ex 0.052432256 0.050720190 0.001712065 2 1: GGA revPBE 0 1 Ex -0.440498895 -0.461680665 0.021181769 2 1: GGA revPBE 0 2 Ex -0.678683314 -0.657501546 0.021181768 2 1: GGA revPBE 0 3 Ex 0.063396614 0.104264608 0.040867994 2 1: GGA revPBE 0 4 Ex 0.040752275 0.039076075 0.001676200 2 1: GGA LYP 0 1 Ex -0.911454824 -0.905216433 0.006238391 2 1: GGA LYP 0 1 Ec -0.718495885 -0.763862107 0.045366221 2 1: GGA LYP 0 2 Ex -0.723629322 -0.729867712 0.006238391 2 1: GGA LYP 0 2 Ec -0.226618577 -0.181252356 0.045366221 2 1: GGA LYP 0 3 Ex -0.049992778 -0.070503648 0.020510870 2 1: GGA LYP 0 3 Ec -0.130921057 -0.035310240 0.095610817 2 1: GGA LYP 0 4 Ex -0.032136092 -0.018458917 0.013677175 2 1: GGA LYP 0 4 Ec -0.084157979 -0.100319987 0.016162008 2 1: GGA WC 0 1 Ex -0.365698659 -0.382247783 0.016549124 2 1: GGA WC 0 2 Ex -0.684918505 -0.668369382 0.016549123 2 1: GGA WC 0 3 Ex 0.084965497 0.116895290 0.031929793 2 1: GGA WC 0 4 Ex 0.054617069 0.053307465 0.001309604 2 1: GGA PBEJsJrLO 0 1 Ex -0.365675234 -0.380179994 0.014504760 2 1: GGA PBEJsJrLO 0 2 Ex -0.684478302 -0.669973542 0.014504759 2 1: GGA PBEJsJrLO 0 3 Ex 0.084854564 0.112839977 0.027985413 2 1: GGA PBEJsJrLO 0 4 Ex 0.054545760 0.053397931 0.001147829 2 1: GGA PBEJsJrHEG 0 1 Ex -0.322503832 -0.336330459 0.013826628 2 1: GGA PBEJsJrHEG 0 2 Ex -0.682734482 -0.668907855 0.013826627 2 1: GGA PBEJsJrHEG 0 3 Ex 0.095881182 0.122558242 0.026677060 2 1: GGA PBEJsJrHEG 0 4 Ex 0.061633832 0.060539614 0.001094218 2 1: GGA PBEGcGxLO 0 1 Ex -0.366009809 -0.378077414 0.012067605 2 1: GGA PBEGcGxLO 0 2 Ex -0.688627762 -0.676560158 0.012067604 2 1: GGA PBEGcGxLO 0 3 Ex 0.085869957 0.109153104 0.023283146 2 1: GGA PBEGcGxLO 0 4 Ex 0.055198470 0.054243550 0.000954920 2 1: GGA PBEGcGxHEG 0 1 Ex -0.322796908 -0.334396856 0.011599949 2 1: GGA PBEGcGxHEG 0 2 Ex -0.686301867 -0.674701919 0.011599948 2 1: GGA PBEGcGxHEG 0 3 Ex 0.096752692 0.119133589 0.022380897 2 1: GGA PBEGcGxHEG 0 4 Ex 0.062194052 0.061276072 0.000917979 2 1: GGA PBESOL 0 1 Ex -0.366009809 -0.378077414 0.012067605 2 1: GGA PBESOL 0 2 Ex -0.688627762 -0.676560158 0.012067604 2 1: GGA PBESOL 0 3 Ex 0.085869957 0.109153104 0.023283146 2 1: GGA PBESOL 0 4 Ex 0.055198470 0.054243550 0.000954920 2 1: GGA AM05 0 1 Ex -0.788008280 -0.775341447 0.012666834 2 1: GGA AM05 0 1 Ec -0.165594914 -0.164560848 0.001034066 2 1: GGA AM05 0 2 Ex -0.737679606 -0.750346438 0.012666832 2 1: GGA AM05 0 2 Ec -0.047782504 -0.048816569 0.001034065 2 1: GGA AM05 0 3 Ex -0.013395786 -0.042764417 0.029368631 2 1: GGA AM05 0 3 Ec -0.031357668 -0.033352794 0.001995127 2 1: GGA AM05 0 4 Ex -0.008611008 0.000059690 0.008670698 2 1: GGA AM05 0 4 Ec -0.020157170 -0.020075330 0.000081839 2 1: GGA PW86 0 1 Ex -0.805886912 -0.831138873 0.025251961 2 1: GGA PW86 0 2 Ex -0.686764896 -0.661512942 0.025251953 2 1: GGA PW86 0 3 Ex -0.031706241 0.016156108 0.047862349 2 1: GGA PW86 0 4 Ex -0.020381237 -0.021043778 0.000662541 2 1: GGA B88 0 1 Ex -0.911393049 -0.905151402 0.006241647 2 1: GGA B88 0 2 Ex -0.723428880 -0.729670564 0.006241685 2 1: GGA B88 0 3 Ex -0.050029687 -0.070546818 0.020517131 2 1: GGA B88 0 4 Ex -0.032159818 -0.018482527 0.013677291 2 1: GGA C09 0 1 Ex -0.442296889 -0.451895528 0.009598639 2 1: GGA C09 0 2 Ex -0.698866884 -0.689268246 0.009598638 2 1: GGA C09 0 3 Ex 0.068290231 0.086809839 0.018519608 2 1: GGA C09 0 4 Ex 0.043897964 0.043138311 0.000759653 2 1: GGA BH 0 1 Ex -0.799425262 -0.806783651 0.007358389 2 1: GGA BH 0 2 Ex -0.727888153 -0.720529771 0.007358383 2 1: GGA BH 0 3 Ex -0.019040752 -0.005690413 0.013350339 2 1: GGA BH 0 4 Ex -0.012239675 -0.011504510 0.000735165 2 1: 1: iSpin dens gradDens 1: 1 0.151678595 -1.468203681 -0.777076648 -1.523282871 1: 2 0.489664834 -0.336026645 -0.609631987 3.058982819 1: 3 -0.183944589 -0.316949310 1.014770269 -1.827710012 1: 4 -0.053249830 0.401096796 0.477135350 -1.354955282 1: GGA PW91 0 1 Ex -0.697750259 -0.703115433 0.005365175 2 1: GGA PW91 0 2 Ex -0.891063650 -0.885698488 0.005365163 2 1: GGA PW91 0 3 Ex 0.105208285 0.097126474 0.008081811 2 1: GGA PW91 0 4 Ex 0.030456581 0.075401026 0.044944446 2 1: GGA PBE 0 1 Ex -0.885876417 -0.886747584 0.000871167 2 1: GGA PBE 0 2 Ex -0.919455914 -0.918584757 0.000871157 2 1: GGA PBE 0 3 Ex 0.018275202 0.003981360 0.014293843 2 1: GGA PBE 0 4 Ex 0.005290460 0.057431420 0.052140961 2 1: GGA RPBE 0 1 Ex -0.895689449 -0.897009334 0.001319885 2 1: GGA RPBE 0 2 Ex -0.874695321 -0.873375446 0.001319875 2 1: GGA RPBE 0 3 Ex -0.011425780 -0.029431690 0.018005910 2 1: GGA RPBE 0 4 Ex -0.003307631 0.063080233 0.066387864 2 1: GGA revPBE 0 1 Ex -1.034638887 -1.035506394 0.000867507 2 1: GGA revPBE 0 2 Ex -0.914459904 -0.913592406 0.000867498 2 1: GGA revPBE 0 3 Ex -0.065405840 -0.082893090 0.017487250 2 1: GGA revPBE 0 4 Ex -0.018934234 0.044226323 0.063160557 2 1: GGA LYP 0 1 Ex -0.719107231 -0.705201249 0.013905982 2 1: GGA LYP 0 1 Ec -0.004955888 -0.014068979 0.009113091 2 1: GGA LYP 0 2 Ex -0.885593833 -0.899499816 0.013905983 2 1: GGA LYP 0 2 Ec 0.023287886 0.032400977 0.009113091 2 1: GGA LYP 0 3 Ex 0.090608155 0.057336877 0.033271278 2 1: GGA LYP 0 3 Ec -0.015371305 -0.018842042 0.003470737 2 1: GGA LYP 0 4 Ex 0.026230012 0.097029415 0.070799403 2 1: GGA LYP 0 4 Ec -0.004449815 0.036460607 0.040910422 2 1: GGA WC 0 1 Ex -0.887883129 -0.888423270 0.000540141 2 1: GGA WC 0 2 Ex -0.955674913 -0.955134781 0.000540132 2 1: GGA WC 0 3 Ex 0.036894792 0.026589145 0.010305647 2 1: GGA WC 0 4 Ex 0.010680615 0.047994335 0.037313720 2 1: GGA PBEJsJrLO 0 1 Ex -0.878419155 -0.879027839 0.000608684 2 1: GGA PBEJsJrLO 0 2 Ex -0.922717212 -0.922108538 0.000608675 2 1: GGA PBEJsJrLO 0 3 Ex 0.024108638 0.012372189 0.011736449 2 1: GGA PBEJsJrLO 0 4 Ex 0.006979172 0.049452939 0.042473767 2 1: GGA PBEJsJrHEG 0 1 Ex -0.793043801 -0.793643790 0.000599989 2 1: GGA PBEJsJrHEG 0 2 Ex -0.926453171 -0.925853192 0.000599979 2 1: GGA PBEJsJrHEG 0 3 Ex 0.072606304 0.062773579 0.009832725 2 1: GGA PBEJsJrHEG 0 4 Ex 0.021018685 0.056888686 0.035870002 2 1: GGA PBEGcGxLO 0 1 Ex -0.873651502 -0.874107747 0.000456245 2 1: GGA PBEGcGxLO 0 2 Ex -0.927559214 -0.927102978 0.000456236 2 1: GGA PBEGcGxLO 0 3 Ex 0.029338567 0.018960649 0.010377918 2 1: GGA PBEGcGxLO 0 4 Ex 0.008493176 0.045790296 0.037297120 2 1: GGA PBEGcGxHEG 0 1 Ex -0.790315219 -0.790818969 0.000503749 2 1: GGA PBEGcGxHEG 0 2 Ex -0.926827016 -0.926323276 0.000503740 2 1: GGA PBEGcGxHEG 0 3 Ex 0.074294760 0.065420917 0.008873842 2 1: GGA PBEGcGxHEG 0 4 Ex 0.021507473 0.053759716 0.032252243 2 1: GGA PBESOL 0 1 Ex -0.873651502 -0.874107747 0.000456245 2 1: GGA PBESOL 0 2 Ex -0.927559214 -0.927102978 0.000456236 2 1: GGA PBESOL 0 3 Ex 0.029338567 0.018960649 0.010377918 2 1: GGA PBESOL 0 4 Ex 0.008493176 0.045790296 0.037297120 2 1: GGA AM05 0 1 Ex -0.622785714 -0.613287409 0.009498304 2 1: GGA AM05 0 1 Ec -0.112813009 -0.112798846 0.000014163 2 1: GGA AM05 0 2 Ex -0.878646201 -0.888144506 0.009498305 2 1: GGA AM05 0 2 Ec -0.057981744 -0.057995908 0.000014163 2 1: GGA AM05 0 3 Ex 0.139248723 0.120540120 0.018708603 2 1: GGA AM05 0 3 Ec -0.029841199 -0.029640166 0.000201033 2 1: GGA AM05 0 4 Ex 0.040310894 0.074793599 0.034482705 2 1: GGA AM05 0 4 Ec -0.008638682 -0.009378073 0.000739391 2 1: GGA PW86 0 1 Ex -0.848099665 -0.844323196 0.003776470 2 1: GGA PW86 0 2 Ex -0.936544663 -0.940321141 0.003776477 2 1: GGA PW86 0 3 Ex 0.048135033 0.027762019 0.020373014 2 1: GGA PW86 0 4 Ex 0.013934535 0.072325516 0.058390981 2 1: GGA B88 0 1 Ex -0.718885374 -0.704980315 0.013905060 2 1: GGA B88 0 2 Ex -0.885087241 -0.898992306 0.013905064 2 1: GGA B88 0 3 Ex 0.090453192 0.057188795 0.033264397 2 1: GGA B88 0 4 Ex 0.026185152 0.096963746 0.070778594 2 1: GGA C09 0 1 Ex -1.036283949 -1.036415835 0.000131885 2 1: GGA C09 0 2 Ex -0.950997967 -0.950866090 0.000131877 2 1: GGA C09 0 3 Ex -0.046415780 -0.056795913 0.010380133 2 1: GGA C09 0 4 Ex -0.013436831 0.022838555 0.036275386 2 1: GGA BH 0 1 Ex -0.850210085 -0.846363582 0.003846503 2 1: GGA BH 0 2 Ex -0.898993173 -0.902839683 0.003846510 2 1: GGA BH 0 3 Ex 0.026549557 0.009903286 0.016646271 2 1: GGA BH 0 4 Ex 0.007685790 0.052980960 0.045295171 2 1: 1: iSpin dens gradDens 1: 1 0.088828450 0.531912135 1.060639279 -0.647199272 1: 2 0.129872533 0.470993761 0.624013303 0.268094667 1: 3 -0.009782426 0.368439049 -1.044985097 0.461817304 1: 4 0.018983055 1.022777800 0.196412358 0.683920693 1: GGA PW91 0 1 Ex -0.804833471 -0.929634957 0.124801486 2 1: GGA PW91 0 2 Ex -0.784617337 -0.659815833 0.124801504 2 1: GGA PW91 0 3 Ex -0.004818303 -0.034176431 0.029358127 2 1: GGA PW91 0 4 Ex 0.009350044 -0.140698329 0.150048373 2 1: GGA PBE 0 1 Ex -0.725823715 -0.818099765 0.092276050 2 1: GGA PBE 0 2 Ex -0.767426544 -0.675150475 0.092276069 2 1: GGA PBE 0 3 Ex 0.009915597 -0.119713205 0.129628803 2 1: GGA PBE 0 4 Ex -0.019241477 -0.185799421 0.166557944 2 1: GGA RPBE 0 1 Ex -0.854197157 -0.979919246 0.125722089 2 1: GGA RPBE 0 2 Ex -0.852503316 -0.726781207 0.125722109 2 1: GGA RPBE 0 3 Ex -0.000403709 -0.061684451 0.061280742 2 1: GGA RPBE 0 4 Ex 0.000783409 -0.166710702 0.167494111 2 1: GGA revPBE 0 1 Ex -0.710311822 -0.865243707 0.154931885 2 1: GGA revPBE 0 2 Ex -0.722652790 -0.567720883 0.154931906 2 1: GGA revPBE 0 3 Ex 0.002941340 -0.249537381 0.252478721 2 1: GGA revPBE 0 4 Ex -0.005707748 -0.303308670 0.297600923 2 1: GGA LYP 0 1 Ex -0.507914278 -0.676084962 0.168170684 2 1: GGA LYP 0 1 Ec -0.124887661 -0.321005564 0.196117903 2 1: GGA LYP 0 2 Ex -0.565218671 -0.397047987 0.168170684 2 1: GGA LYP 0 2 Ec -0.144932498 0.051185404 0.196117903 2 1: GGA LYP 0 3 Ex 0.013657900 -0.487624845 0.501282745 2 1: GGA LYP 0 3 Ec 0.004777476 0.292531134 0.287753658 2 1: GGA LYP 0 4 Ex -0.026503515 -0.466631148 0.440127634 2 1: GGA LYP 0 4 Ec -0.009270819 -0.073001911 0.063731093 2 1: GGA WC 0 1 Ex -0.674196998 -0.794408642 0.120211644 2 1: GGA WC 0 2 Ex -0.686623610 -0.566411948 0.120211663 2 1: GGA WC 0 3 Ex 0.002961752 -0.152982161 0.155943913 2 1: GGA WC 0 4 Ex -0.005747359 -0.216066490 0.210319131 2 1: GGA PBEJsJrLO 0 1 Ex -0.664429971 -0.763916427 0.099486456 2 1: GGA PBEJsJrLO 0 2 Ex -0.699505962 -0.600019488 0.099486474 2 1: GGA PBEJsJrLO 0 3 Ex 0.008359994 -0.149947221 0.158307216 2 1: GGA PBEJsJrLO 0 4 Ex -0.016222789 -0.205354373 0.189131584 2 1: GGA PBEJsJrHEG 0 1 Ex -0.671362457 -0.734638661 0.063276204 2 1: GGA PBEJsJrHEG 0 2 Ex -0.723579701 -0.660303480 0.063276221 2 1: GGA PBEJsJrHEG 0 3 Ex 0.012445432 -0.076332064 0.088777496 2 1: GGA PBEJsJrHEG 0 4 Ex -0.024150687 -0.138306050 0.114155362 2 1: GGA PBEGcGxLO 0 1 Ex -0.631575794 -0.732056296 0.100480502 2 1: GGA PBEGcGxLO 0 2 Ex -0.665949149 -0.565468629 0.100480519 2 1: GGA PBEGcGxLO 0 3 Ex 0.008192528 -0.164300453 0.172492981 2 1: GGA PBEGcGxLO 0 4 Ex -0.015897816 -0.213414300 0.197516484 2 1: GGA PBEGcGxHEG 0 1 Ex -0.648335529 -0.714887912 0.066552382 2 1: GGA PBEGcGxHEG 0 2 Ex -0.697530593 -0.630978195 0.066552398 2 1: GGA PBEGcGxHEG 0 3 Ex 0.011725127 -0.087988161 0.099713287 2 1: GGA PBEGcGxHEG 0 4 Ex -0.022752917 -0.146085538 0.123332621 2 1: GGA PBESOL 0 1 Ex -0.631575794 -0.732056296 0.100480502 2 1: GGA PBESOL 0 2 Ex -0.665949149 -0.565468629 0.100480519 2 1: GGA PBESOL 0 3 Ex 0.008192528 -0.164300453 0.172492981 2 1: GGA PBESOL 0 4 Ex -0.015897816 -0.213414300 0.197516484 2 1: GGA AM05 0 1 Ex -0.449595553 -0.556585398 0.106989845 2 1: GGA AM05 0 1 Ec -0.062600843 -0.062104457 0.000496387 2 1: GGA AM05 0 2 Ex -0.508642275 -0.401652430 0.106989845 2 1: GGA AM05 0 2 Ec -0.050538962 -0.051035349 0.000496387 2 1: GGA AM05 0 3 Ex 0.014073166 -0.320089312 0.334162478 2 1: GGA AM05 0 3 Ec -0.002874823 -0.002202170 0.000672653 2 1: GGA AM05 0 4 Ex -0.027309349 -0.315175012 0.287865663 2 1: GGA AM05 0 4 Ec 0.005578669 0.006461933 0.000883264 2 1: GGA PW86 0 1 Ex -0.658647390 -0.758228591 0.099581201 2 1: GGA PW86 0 2 Ex -0.722114275 -0.622533055 0.099581220 2 1: GGA PW86 0 3 Ex 0.015126665 -0.226427594 0.241554259 2 1: GGA PW86 0 4 Ex -0.029353692 -0.261486916 0.232133224 2 1: GGA B88 0 1 Ex -0.507806924 -0.675946983 0.168140059 2 1: GGA B88 0 2 Ex -0.565067771 -0.396927690 0.168140081 2 1: GGA B88 0 3 Ex 0.013647522 -0.487589800 0.501237321 2 1: GGA B88 0 4 Ex -0.026483375 -0.466554584 0.440071209 2 1: GGA C09 0 1 Ex -0.462041569 -0.644090423 0.182048853 2 1: GGA C09 0 2 Ex -0.476735617 -0.294686743 0.182048874 2 1: GGA C09 0 3 Ex 0.003502172 -0.441622920 0.445125092 2 1: GGA C09 0 4 Ex -0.006796057 -0.432987675 0.426191618 2 1: GGA BH 0 1 Ex -0.658980784 -0.796352336 0.137371552 2 1: GGA BH 0 2 Ex -0.678069463 -0.540697891 0.137371572 2 1: GGA BH 0 3 Ex 0.004549586 -0.227823535 0.232373121 2 1: GGA BH 0 4 Ex -0.008828592 -0.277084630 0.268256039 2 1: 1: iSpin dens gradDens 1: 1 0.040316982 -0.078210355 -0.016953486 0.164317375 1: 2 0.054772384 -0.323462811 -0.228038446 -0.292831161 1: 3 -0.000843839 -0.084344545 0.213187273 -0.370024806 1: 4 -0.001058677 -0.087141404 -0.169608695 -0.144977357 1: GGA PW91 0 1 Ex -0.388875129 -0.261054218 0.127820910 2 1: GGA PW91 0 2 Ex -0.545203162 -0.673024062 0.127820899 2 1: GGA PW91 0 3 Ex 0.009125698 -0.659938144 0.669063841 2 1: GGA PW91 0 4 Ex 0.011449069 -0.327908387 0.339357457 2 1: GGA PBE 0 1 Ex -0.387488712 -0.265747973 0.121740739 2 1: GGA PBE 0 2 Ex -0.552672277 -0.674413006 0.121740729 2 1: GGA PBE 0 3 Ex 0.009642642 -0.644716511 0.654359153 2 1: GGA PBE 0 4 Ex 0.012097626 -0.297470495 0.309568121 2 1: GGA RPBE 0 1 Ex -0.354261439 -0.196947525 0.157313914 2 1: GGA RPBE 0 2 Ex -0.588479005 -0.745792907 0.157313902 2 1: GGA RPBE 0 3 Ex 0.013672523 -0.851042919 0.864715442 2 1: GGA RPBE 0 4 Ex 0.017153501 -0.367608054 0.384761555 2 1: GGA revPBE 0 1 Ex -0.360293484 -0.178773127 0.181520357 2 1: GGA revPBE 0 2 Ex -0.510195034 -0.691715380 0.181520346 2 1: GGA revPBE 0 3 Ex 0.008750550 -0.902428798 0.911179348 2 1: GGA revPBE 0 4 Ex 0.010978410 -0.502008177 0.512986587 2 1: GGA LYP 0 1 Ex -0.377941498 -0.181528867 0.196412631 2 1: GGA LYP 0 1 Ec 0.015375944 0.023612359 0.008236414 2 1: GGA LYP 0 2 Ex -0.421241060 -0.617653691 0.196412631 2 1: GGA LYP 0 2 Ec -0.151096935 -0.159333349 0.008236414 2 1: GGA LYP 0 3 Ex 0.002527625 -0.893125558 0.895653184 2 1: GGA LYP 0 3 Ec 0.009717906 0.028658088 0.018940182 2 1: GGA LYP 0 4 Ex 0.003171150 -0.623861475 0.627032625 2 1: GGA LYP 0 4 Ec 0.012192052 -0.059135458 0.071327510 2 1: GGA WC 0 1 Ex -0.396086582 -0.271935669 0.124150913 2 1: GGA WC 0 2 Ex -0.485626108 -0.609777011 0.124150903 2 1: GGA WC 0 3 Ex 0.005226898 -0.587574538 0.592801436 2 1: GGA WC 0 4 Ex 0.006557648 -0.368530715 0.375088363 2 1: GGA PBEJsJrLO 0 1 Ex -0.383287927 -0.264927425 0.118360502 2 1: GGA PBEJsJrLO 0 2 Ex -0.504023323 -0.622383815 0.118360492 2 1: GGA PBEJsJrLO 0 3 Ex 0.007047966 -0.593161561 0.600209527 2 1: GGA PBEJsJrLO 0 4 Ex 0.008842355 -0.320809493 0.329651848 2 1: GGA PBEJsJrHEG 0 1 Ex -0.399421073 -0.315833039 0.083588034 2 1: GGA PBEJsJrHEG 0 2 Ex -0.527494013 -0.611082037 0.083588024 2 1: GGA PBEJsJrHEG 0 3 Ex 0.007476298 -0.442096766 0.449573064 2 1: GGA PBEJsJrHEG 0 4 Ex 0.009379738 -0.202944383 0.212324121 2 1: GGA PBEGcGxLO 0 1 Ex -0.384024583 -0.269710372 0.114314211 2 1: GGA PBEGcGxLO 0 2 Ex -0.481214942 -0.595529143 0.114314201 2 1: GGA PBEGcGxLO 0 3 Ex 0.005673518 -0.556118069 0.561791587 2 1: GGA PBEGcGxLO 0 4 Ex 0.007117976 -0.325531147 0.332649123 2 1: GGA PBEGcGxHEG 0 1 Ex -0.397092116 -0.314295364 0.082796753 2 1: GGA PBEGcGxHEG 0 2 Ex -0.508571283 -0.591368026 0.082796743 2 1: GGA PBEGcGxHEG 0 3 Ex 0.006507631 -0.424875213 0.431382844 2 1: GGA PBEGcGxHEG 0 4 Ex 0.008164452 -0.213256357 0.221420809 2 1: GGA PBESOL 0 1 Ex -0.384024583 -0.269710372 0.114314211 2 1: GGA PBESOL 0 2 Ex -0.481214942 -0.595529143 0.114314201 2 1: GGA PBESOL 0 3 Ex 0.005673518 -0.556118069 0.561791587 2 1: GGA PBESOL 0 4 Ex 0.007117976 -0.325531147 0.332649123 2 1: GGA AM05 0 1 Ex -0.376979692 -0.260500490 0.116479201 2 1: GGA AM05 0 1 Ec -0.059127913 -0.061081024 0.001953111 2 1: GGA AM05 0 2 Ex -0.383111316 -0.499590517 0.116479201 2 1: GGA AM05 0 2 Ec -0.046298162 -0.044345051 0.001953111 2 1: GGA AM05 0 3 Ex 0.000357935 -0.498326140 0.498684075 2 1: GGA AM05 0 3 Ec -0.000748941 0.012404347 0.013153288 2 1: GGA AM05 0 4 Ex 0.000449065 -0.397281263 0.397730328 2 1: GGA AM05 0 4 Ec -0.000939618 0.001910399 0.002850018 2 1: GGA PW86 0 1 Ex -0.409231883 -0.278247259 0.130984623 2 1: GGA PW86 0 2 Ex -0.531994060 -0.662978672 0.130984612 2 1: GGA PW86 0 3 Ex 0.007166280 -0.657770444 0.664936724 2 1: GGA PW86 0 4 Ex 0.008990791 -0.355255270 0.364246061 2 1: GGA B88 0 1 Ex -0.377900631 -0.181501475 0.196399156 2 1: GGA B88 0 2 Ex -0.421179584 -0.617578728 0.196399144 2 1: GGA B88 0 3 Ex 0.002526422 -0.893069761 0.895596183 2 1: GGA B88 0 4 Ex 0.003169641 -0.623816937 0.626986578 2 1: GGA C09 0 1 Ex -0.368475701 -0.188752306 0.179723395 2 1: GGA C09 0 2 Ex -0.348837408 -0.528560792 0.179723385 2 1: GGA C09 0 3 Ex -0.001146392 -0.765288267 0.764141876 2 1: GGA C09 0 4 Ex -0.001438259 -0.619355742 0.617917483 2 1: GGA BH 0 1 Ex -0.354761472 -0.200498514 0.154262958 2 1: GGA BH 0 2 Ex -0.469790619 -0.624053566 0.154262947 2 1: GGA BH 0 3 Ex 0.006714862 -0.725032089 0.731746952 2 1: GGA BH 0 4 Ex 0.008424443 -0.461492922 0.469917366 2 1: 1: iSpin dens gradDens 1: 1 0.038774578 0.134714593 -0.242167656 -0.465320018 1: 2 0.055039259 -0.354202176 0.063420711 -0.335508206 1: 3 0.021430768 0.337799227 0.050098716 0.243671015 1: 4 -0.008950937 0.356015213 -0.425311633 -0.287017216 1: GGA PW91 0 1 Ex -0.355069849 -0.277731697 0.077338153 2 1: GGA PW91 0 2 Ex -0.417103121 -0.494441286 0.077338165 2 1: GGA PW91 0 3 Ex -0.081736657 0.015908695 0.097645352 2 1: GGA PW91 0 4 Ex 0.034138751 0.197660721 0.163521970 2 1: GGA PBE 0 1 Ex -0.571035978 -0.497843219 0.073192759 2 1: GGA PBE 0 2 Ex -0.523115961 -0.596308741 0.073192779 2 1: GGA PBE 0 3 Ex 0.063140665 0.167984438 0.104843773 2 1: GGA PBE 0 4 Ex -0.026371808 0.158151244 0.184523053 2 1: GGA RPBE 0 1 Ex -0.574721111 -0.490987313 0.083733798 2 1: GGA RPBE 0 2 Ex -0.520197250 -0.603931069 0.083733819 2 1: GGA RPBE 0 3 Ex 0.071842062 0.191274334 0.119432273 2 1: GGA RPBE 0 4 Ex -0.030006100 0.179868425 0.209874524 2 1: GGA revPBE 0 1 Ex -0.661704221 -0.581388284 0.080315938 2 1: GGA revPBE 0 2 Ex -0.565307125 -0.645623085 0.080315961 2 1: GGA revPBE 0 3 Ex 0.127015330 0.242628883 0.115613553 2 1: GGA revPBE 0 4 Ex -0.053050185 0.150786655 0.203836840 2 1: GGA LYP 0 1 Ex -0.504776390 -0.470442068 0.034334323 2 1: GGA LYP 0 1 Ec -1.279779069 -1.163172591 0.116606478 2 1: GGA LYP 0 2 Ex -0.491743075 -0.526077398 0.034334323 2 1: GGA LYP 0 2 Ec -0.800487050 -0.917093528 0.116606478 2 1: GGA LYP 0 3 Ex 0.017173036 0.146920220 0.129747184 2 1: GGA LYP 0 3 Ec 0.631527671 0.616200182 0.015327489 2 1: GGA LYP 0 4 Ex -0.007172620 0.272280069 0.279452689 2 1: GGA LYP 0 4 Ec -0.263768631 -0.406408832 0.142640200 2 1: GGA WC 0 1 Ex -0.573764356 -0.519322293 0.054442062 2 1: GGA WC 0 2 Ex -0.532479456 -0.586921538 0.054442083 2 1: GGA WC 0 3 Ex 0.054398061 0.132643822 0.078245761 2 1: GGA WC 0 4 Ex -0.022720306 0.115156367 0.137876674 2 1: GGA PBEJsJrLO 0 1 Ex -0.570829070 -0.516087829 0.054741240 2 1: GGA PBEJsJrLO 0 2 Ex -0.527181954 -0.581923215 0.054741261 2 1: GGA PBEJsJrLO 0 3 Ex 0.057510578 0.136230338 0.078719761 2 1: GGA PBEJsJrLO 0 4 Ex -0.024020304 0.114719426 0.138739729 2 1: GGA PBEJsJrHEG 0 1 Ex -0.518890388 -0.468485618 0.050404770 2 1: GGA PBEJsJrHEG 0 2 Ex -0.503125769 -0.553530558 0.050404789 2 1: GGA PBEJsJrHEG 0 3 Ex 0.020771873 0.092971205 0.072199332 2 1: GGA PBEJsJrHEG 0 4 Ex -0.008675738 0.118392350 0.127068088 2 1: GGA PBEGcGxLO 0 1 Ex -0.570129967 -0.523974846 0.046155121 2 1: GGA PBEGcGxLO 0 2 Ex -0.528995643 -0.575150784 0.046155141 2 1: GGA PBEGcGxLO 0 3 Ex 0.054199659 0.120811075 0.066611416 2 1: GGA PBEGcGxLO 0 4 Ex -0.022637440 0.094912790 0.117550230 2 1: GGA PBEGcGxHEG 0 1 Ex -0.518911486 -0.475751766 0.043159720 2 1: GGA PBEGcGxHEG 0 2 Ex -0.504709371 -0.547869109 0.043159739 2 1: GGA PBEGcGxHEG 0 3 Ex 0.018713077 0.080645423 0.061932346 2 1: GGA PBEGcGxHEG 0 4 Ex -0.007815846 0.101252989 0.109068835 2 1: GGA PBESOL 0 1 Ex -0.570129967 -0.523974846 0.046155121 2 1: GGA PBESOL 0 2 Ex -0.528995643 -0.575150784 0.046155141 2 1: GGA PBESOL 0 3 Ex 0.054199659 0.120811075 0.066611416 2 1: GGA PBESOL 0 4 Ex -0.022637440 0.094912790 0.117550230 2 1: GGA AM05 0 1 Ex -0.450489981 -0.457070556 0.006580575 2 1: GGA AM05 0 1 Ec -0.062852290 -0.067275860 0.004423570 2 1: GGA AM05 0 2 Ex -0.473837917 -0.467257342 0.006580575 2 1: GGA AM05 0 2 Ec -0.053975940 -0.049552369 0.004423570 2 1: GGA AM05 0 3 Ex -0.030763850 0.013038740 0.043802590 2 1: GGA AM05 0 3 Ec 0.011695711 0.005384315 0.006311396 2 1: GGA AM05 0 4 Ex 0.012849063 0.123702110 0.110853047 2 1: GGA AM05 0 4 Ec -0.004884919 -0.015976952 0.011092033 2 1: GGA PW86 0 1 Ex -0.566128118 -0.484244854 0.081883264 2 1: GGA PW86 0 2 Ex -0.513462089 -0.595345380 0.081883290 2 1: GGA PW86 0 3 Ex 0.069394134 0.210197401 0.140803267 2 1: GGA PW86 0 4 Ex -0.028983680 0.233739608 0.262723287 2 1: GGA B88 0 1 Ex -0.504714196 -0.470383972 0.034330224 2 1: GGA B88 0 2 Ex -0.491676328 -0.526006590 0.034330262 2 1: GGA B88 0 3 Ex 0.017179036 0.146916923 0.129737887 2 1: GGA B88 0 4 Ex -0.007175126 0.272259014 0.279434140 2 1: GGA C09 0 1 Ex -0.681804311 -0.642814081 0.038990230 2 1: GGA C09 0 2 Ex -0.586540620 -0.625530872 0.038990252 2 1: GGA C09 0 3 Ex 0.125521924 0.181476435 0.055954511 2 1: GGA C09 0 4 Ex -0.052426438 0.046118144 0.098544582 2 1: GGA BH 0 1 Ex -0.578986381 -0.548475317 0.030511064 2 1: GGA BH 0 2 Ex -0.533817581 -0.564328670 0.030511090 2 1: GGA BH 0 3 Ex 0.059515590 0.126241318 0.066725728 2 1: GGA BH 0 4 Ex -0.024857732 0.107179531 0.132037264 2 1: 1: iSpin dens gradDens 1: 1 0.002288422 -0.004114365 0.008709622 0.015489211 1: 2 0.002423462 -0.021261575 0.010713482 -0.020312024 1: 3 -0.000160347 0.009955608 -0.020390725 -0.002089549 1: 4 -0.000044478 -0.006384080 0.021072872 -0.015012266 1: GGA PW91 0 1 Ex -0.188201910 -1.032406096 0.844204186 2 1: GGA PW91 0 2 Ex -0.224783221 0.619420948 0.844204169 2 1: GGA PW91 0 3 Ex 0.043436674 0.447727434 0.404290760 2 1: GGA PW91 0 4 Ex 0.012048682 -0.163904114 0.175952796 2 1: GGA PBE 0 1 Ex -0.205204735 -0.901817109 0.696612374 2 1: GGA PBE 0 2 Ex -0.254597326 0.442015023 0.696612349 2 1: GGA PBE 0 3 Ex 0.058648797 0.567879039 0.509230242 2 1: GGA PBE 0 4 Ex 0.016268297 -0.762055140 0.778323437 2 1: GGA RPBE 0 1 Ex -0.200278503 -1.226031290 1.025752786 2 1: GGA RPBE 0 2 Ex -0.257619121 0.768133639 1.025752760 2 1: GGA RPBE 0 3 Ex 0.068086291 0.806401916 0.738315626 2 1: GGA RPBE 0 4 Ex 0.018886116 -1.085656677 1.104542794 2 1: GGA revPBE 0 1 Ex -0.212525140 -1.262082218 1.049557078 2 1: GGA revPBE 0 2 Ex -0.291614011 0.757943039 1.049557050 2 1: GGA revPBE 0 3 Ex 0.093910182 0.867635082 0.773724900 2 1: GGA revPBE 0 4 Ex 0.026049277 -1.170010983 1.196060260 2 1: GGA LYP 0 1 Ex -0.166437270 -1.025876176 0.859438906 2 1: GGA LYP 0 1 Ec -0.028853965 0.053756282 0.082610247 2 1: GGA LYP 0 2 Ex -0.196591832 0.662847074 0.859438906 2 1: GGA LYP 0 2 Ec -0.378919007 -0.461529254 0.082610247 2 1: GGA LYP 0 3 Ex 0.035805548 1.216473042 1.180667493 2 1: GGA LYP 0 3 Ec 0.415667479 0.322339453 0.093328027 2 1: GGA LYP 0 4 Ex 0.009931922 -2.941807317 2.951739239 2 1: GGA LYP 0 4 Ec 0.115299928 0.326349031 0.211049103 2 1: GGA WC 0 1 Ex -0.191741525 -0.967815992 0.776074468 2 1: GGA WC 0 2 Ex -0.247204288 0.528870156 0.776074444 2 1: GGA WC 0 3 Ex 0.065856524 0.633676707 0.567820183 2 1: GGA WC 0 4 Ex 0.018267613 -0.850649826 0.868917439 2 1: GGA PBEJsJrLO 0 1 Ex -0.196389007 -0.881120941 0.684731934 2 1: GGA PBEJsJrLO 0 2 Ex -0.248366081 0.436365829 0.684731910 2 1: GGA PBEJsJrLO 0 3 Ex 0.061717615 0.565680208 0.503962593 2 1: GGA PBEJsJrLO 0 4 Ex 0.017119541 -0.760248753 0.777368295 2 1: GGA PBEJsJrHEG 0 1 Ex -0.192179754 -0.670355422 0.478175668 2 1: GGA PBEJsJrHEG 0 2 Ex -0.227052791 0.251122855 0.478175646 2 1: GGA PBEJsJrHEG 0 3 Ex 0.041408270 0.390939290 0.349531021 2 1: GGA PBEJsJrHEG 0 4 Ex 0.011486033 -0.522706758 0.534192792 2 1: GGA PBEGcGxLO 0 1 Ex -0.192725330 -0.851465809 0.658740479 2 1: GGA PBEGcGxLO 0 2 Ex -0.245130446 0.413610010 0.658740456 2 1: GGA PBEGcGxLO 0 3 Ex 0.062225873 0.549779417 0.487553544 2 1: GGA PBEGcGxLO 0 4 Ex 0.017260524 -0.740408203 0.757668727 2 1: GGA PBEGcGxHEG 0 1 Ex -0.188622313 -0.666628452 0.478006140 2 1: GGA PBEGcGxHEG 0 2 Ex -0.224667036 0.253339081 0.478006118 2 1: GGA PBEGcGxHEG 0 3 Ex 0.042799530 0.393346518 0.350546987 2 1: GGA PBEGcGxHEG 0 4 Ex 0.011871948 -0.526240854 0.538112802 2 1: GGA PBESOL 0 1 Ex -0.192725330 -0.851465809 0.658740479 2 1: GGA PBESOL 0 2 Ex -0.245130446 0.413610010 0.658740456 2 1: GGA PBESOL 0 3 Ex 0.062225873 0.549779417 0.487553544 2 1: GGA PBESOL 0 4 Ex 0.017260524 -0.740408203 0.757668727 2 1: GGA AM05 0 1 Ex -0.148840153 -0.657275207 0.508435053 2 1: GGA AM05 0 1 Ec -0.033428464 -0.019899971 0.013528493 2 1: GGA AM05 0 2 Ex -0.167353379 0.341081674 0.508435053 2 1: GGA AM05 0 2 Ec -0.031684429 -0.045212922 0.013528493 2 1: GGA AM05 0 3 Ex 0.021982618 0.762965882 0.740983264 2 1: GGA AM05 0 3 Ec -0.002070869 -0.011857554 0.009786685 2 1: GGA AM05 0 4 Ex 0.006097649 -1.893382950 1.899480598 2 1: GGA AM05 0 4 Ec -0.000574428 0.014170426 0.014744854 2 1: GGA PW86 0 1 Ex -0.201756747 -0.824943687 0.623186940 2 1: GGA PW86 0 2 Ex -0.240508332 0.382678579 0.623186911 2 1: GGA PW86 0 3 Ex 0.046013660 0.681115349 0.635101688 2 1: GGA PW86 0 4 Ex 0.012763500 -1.330803155 1.343566655 2 1: GGA B88 0 1 Ex -0.166434521 -1.025870385 0.859435864 2 1: GGA B88 0 2 Ex -0.196588132 0.662847694 0.859435826 2 1: GGA B88 0 3 Ex 0.035804418 1.216463856 1.180659437 2 1: GGA B88 0 4 Ex 0.009931609 -2.941783167 2.951714776 2 1: GGA C09 0 1 Ex -0.193827709 -1.145525696 0.951697987 2 1: GGA C09 0 2 Ex -0.278218742 0.673479219 0.951697961 2 1: GGA C09 0 3 Ex 0.100205973 0.818415586 0.718209613 2 1: GGA C09 0 4 Ex 0.027795635 -1.116682819 1.144478454 2 1: GGA BH 0 1 Ex -0.162550192 -1.317026440 1.154476247 2 1: GGA BH 0 2 Ex -0.225280001 0.929196218 1.154476219 2 1: GGA BH 0 3 Ex 0.074485419 1.084511064 1.010025644 2 1: GGA BH 0 4 Ex 0.020661139 -1.868012431 1.888673570 2 1: 1: iSpin dens gradDens 1: 1 0.336826275 -0.030339548 -1.070103363 -1.571047758 1: 2 0.113413628 0.712424249 0.198908135 1.091344844 1: 3 -0.123753557 -0.075154913 0.541295157 2.165300558 1: 4 -0.050229497 -0.851333141 -0.585276623 -0.334468044 1: GGA PW91 0 1 Ex -0.780073130 -0.772260478 0.007812652 2 1: GGA PW91 0 2 Ex -0.596114837 -0.603927490 0.007812653 2 1: GGA PW91 0 3 Ex 0.101898856 0.139724998 0.037826142 2 1: GGA PW91 0 4 Ex 0.041359039 -0.034460967 0.075820006 2 1: GGA PBE 0 1 Ex -0.820946335 -0.811640640 0.009305695 2 1: GGA PBE 0 2 Ex -0.812564005 -0.821869700 0.009305695 2 1: GGA PBE 0 3 Ex 0.004643171 0.054137133 0.049493962 2 1: GGA PBE 0 4 Ex 0.001884586 -0.099361750 0.101246335 2 1: GGA RPBE 0 1 Ex -0.773638611 -0.761464745 0.012173866 2 1: GGA RPBE 0 2 Ex -0.817663017 -0.829836882 0.012173865 2 1: GGA RPBE 0 3 Ex -0.024386161 0.040190459 0.064576620 2 1: GGA RPBE 0 4 Ex -0.009897935 -0.141925785 0.132027850 2 1: GGA revPBE 0 1 Ex -0.813244674 -0.801671098 0.011573576 2 1: GGA revPBE 0 2 Ex -0.948502716 -0.960076291 0.011573576 2 1: GGA revPBE 0 3 Ex -0.074922633 -0.013220761 0.061701872 2 1: GGA revPBE 0 4 Ex -0.030409842 -0.156689989 0.126280147 2 1: GGA LYP 0 1 Ex -0.783986073 -0.769573155 0.014412918 2 1: GGA LYP 0 1 Ec 0.048196058 0.054715747 0.006519688 2 1: GGA LYP 0 2 Ex -0.667927584 -0.682340502 0.014412918 2 1: GGA LYP 0 2 Ec 0.096989685 0.090469997 0.006519688 2 1: GGA LYP 0 3 Ex 0.064287546 0.154855020 0.090567474 2 1: GGA LYP 0 3 Ec 0.027027946 0.051805048 0.024777102 2 1: GGA LYP 0 4 Ex 0.026093238 -0.164990361 0.191083599 2 1: GGA LYP 0 4 Ec 0.010970191 -0.035575450 0.046545641 2 1: GGA WC 0 1 Ex -0.847233200 -0.840378707 0.006854493 2 1: GGA WC 0 2 Ex -0.813579879 -0.820434372 0.006854492 2 1: GGA WC 0 3 Ex 0.018641371 0.055164859 0.036523488 2 1: GGA WC 0 4 Ex 0.007566221 -0.067175217 0.074741438 2 1: GGA PBEJsJrLO 0 1 Ex -0.819183502 -0.811428502 0.007755000 2 1: GGA PBEJsJrLO 0 2 Ex -0.805526232 -0.813281231 0.007755000 2 1: GGA PBEJsJrLO 0 3 Ex 0.007565085 0.048889585 0.041324500 2 1: GGA PBEJsJrLO 0 4 Ex 0.003070542 -0.081496796 0.084567337 2 1: GGA PBEJsJrHEG 0 1 Ex -0.824461685 -0.818061653 0.006400032 2 1: GGA PBEJsJrHEG 0 2 Ex -0.727587561 -0.733987592 0.006400032 2 1: GGA PBEJsJrHEG 0 3 Ex 0.053660872 0.087700037 0.034039164 2 1: GGA PBEJsJrHEG 0 4 Ex 0.021780049 -0.047851290 0.069631339 2 1: GGA PBEGcGxLO 0 1 Ex -0.822000728 -0.815116888 0.006883840 2 1: GGA PBEGcGxLO 0 2 Ex -0.801416078 -0.808299917 0.006883839 2 1: GGA PBEGcGxLO 0 3 Ex 0.011402325 0.048145484 0.036743158 2 1: GGA PBEGcGxLO 0 4 Ex 0.004628013 -0.070589374 0.075217387 2 1: GGA PBEGcGxHEG 0 1 Ex -0.822803343 -0.816973594 0.005829749 2 1: GGA PBEGcGxHEG 0 2 Ex -0.724929648 -0.730759397 0.005829748 2 1: GGA PBEGcGxHEG 0 3 Ex 0.054214558 0.085248079 0.031033521 2 1: GGA PBEGcGxHEG 0 4 Ex 0.022004781 -0.041489628 0.063494409 2 1: GGA PBESOL 0 1 Ex -0.822000728 -0.815116888 0.006883840 2 1: GGA PBESOL 0 2 Ex -0.801416078 -0.808299917 0.006883839 2 1: GGA PBESOL 0 3 Ex 0.011402325 0.048145484 0.036743158 2 1: GGA PBESOL 0 4 Ex 0.004628013 -0.070589374 0.075217387 2 1: GGA AM05 0 1 Ex -0.769725783 -0.762130340 0.007595443 2 1: GGA AM05 0 1 Ec -0.055638723 -0.055761491 0.000122767 2 1: GGA AM05 0 2 Ex -0.577227642 -0.584823085 0.007595443 2 1: GGA AM05 0 2 Ec -0.103081638 -0.102958871 0.000122767 2 1: GGA AM05 0 3 Ex 0.106629280 0.156286337 0.049657057 2 1: GGA AM05 0 3 Ec -0.026279754 -0.026931430 0.000651675 2 1: GGA AM05 0 4 Ex 0.043279039 -0.062172516 0.105451555 2 1: GGA AM05 0 4 Ec -0.010666512 -0.009333963 0.001332549 2 1: GGA PW86 0 1 Ex -0.845514408 -0.834970521 0.010543887 2 1: GGA PW86 0 2 Ex -0.787945884 -0.798489770 0.010543886 2 1: GGA PW86 0 3 Ex 0.031888569 0.092291723 0.060403154 2 1: GGA PW86 0 4 Ex 0.012943036 -0.112427325 0.125370361 2 1: GGA B88 0 1 Ex -0.783633438 -0.769223615 0.014409823 2 1: GGA B88 0 2 Ex -0.667757041 -0.682166861 0.014409821 2 1: GGA B88 0 3 Ex 0.064186681 0.154736672 0.090549990 2 1: GGA B88 0 4 Ex 0.026052299 -0.164995176 0.191047476 2 1: GGA C09 0 1 Ex -0.841332841 -0.834378491 0.006954351 2 1: GGA C09 0 2 Ex -0.957977822 -0.964932171 0.006954350 2 1: GGA C09 0 3 Ex -0.064612418 -0.027339866 0.037272551 2 1: GGA C09 0 4 Ex -0.026225098 -0.102589972 0.076364874 2 1: GGA BH 0 1 Ex -0.785994404 -0.776770198 0.009224205 2 1: GGA BH 0 2 Ex -0.783073213 -0.792297417 0.009224204 2 1: GGA BH 0 3 Ex 0.001618117 0.054853184 0.053235067 2 1: GGA BH 0 4 Ex 0.000656767 -0.109987983 0.110644750 2 1: 1: iSpin dens gradDens 1: 1 0.083363325 1.002659819 0.090232260 0.687805719 1: 2 0.184753956 1.067178857 -0.359815306 0.338178942 1: 3 0.039558639 -0.265118813 1.031011586 -0.513156481 1: 4 0.098572619 1.287666699 0.594205297 0.527799481 1: GGA PW91 0 1 Ex -0.276399047 -0.347230050 0.070831003 2 1: GGA PW91 0 2 Ex -0.557771408 -0.486940374 0.070831034 2 1: GGA PW91 0 3 Ex -0.109780436 -0.043736692 0.066043744 2 1: GGA PW91 0 4 Ex -0.273552008 -0.336484310 0.062932302 2 1: GGA PBE 0 1 Ex -0.622324831 -0.689098162 0.066773331 2 1: GGA PBE 0 2 Ex -0.709155656 -0.642382292 0.066773364 2 1: GGA PBE 0 3 Ex -0.033877975 0.024033291 0.057911266 2 1: GGA PBE 0 4 Ex -0.084417484 -0.141999267 0.057581783 2 1: GGA RPBE 0 1 Ex -0.604261697 -0.702161719 0.097900022 2 1: GGA RPBE 0 2 Ex -0.658774971 -0.560874914 0.097900057 2 1: GGA RPBE 0 3 Ex -0.021268937 0.063871572 0.085140508 2 1: GGA RPBE 0 4 Ex -0.052998153 -0.137515705 0.084517552 2 1: GGA revPBE 0 1 Ex -0.695936158 -0.792265285 0.096329127 2 1: GGA revPBE 0 2 Ex -0.690862326 -0.594533165 0.096329162 2 1: GGA revPBE 0 3 Ex 0.001979610 0.085373635 0.083394025 2 1: GGA revPBE 0 4 Ex 0.004932812 -0.078075949 0.083008760 2 1: GGA LYP 0 1 Ex -0.611305494 -0.740243758 0.128938265 2 1: GGA LYP 0 1 Ec -0.404519962 -0.543493572 0.138973610 2 1: GGA LYP 0 2 Ex -0.657800833 -0.528862568 0.128938265 2 1: GGA LYP 0 2 Ec -0.172763747 -0.033790137 0.138973610 2 1: GGA LYP 0 3 Ex -0.018140654 -0.034051660 0.015911006 2 1: GGA LYP 0 3 Ec 0.090422166 0.304960954 0.214538788 2 1: GGA LYP 0 4 Ex -0.045203066 -0.105129934 0.059926867 2 1: GGA LYP 0 4 Ec 0.225314873 0.067744002 0.157570871 2 1: GGA WC 0 1 Ex -0.603434592 -0.671343346 0.067908754 2 1: GGA WC 0 2 Ex -0.664515247 -0.596606462 0.067908785 2 1: GGA WC 0 3 Ex -0.023831271 0.034982032 0.058813303 2 1: GGA WC 0 4 Ex -0.059383003 -0.117910727 0.058527724 2 1: GGA PBEJsJrLO 0 1 Ex -0.609783107 -0.673020089 0.063236983 2 1: GGA PBEJsJrLO 0 2 Ex -0.679854633 -0.616617619 0.063237014 2 1: GGA PBEJsJrLO 0 3 Ex -0.027339155 0.027425762 0.054764918 2 1: GGA PBEJsJrLO 0 4 Ex -0.068123985 -0.122624369 0.054500384 2 1: GGA PBEJsJrHEG 0 1 Ex -0.567880959 -0.613735514 0.045854556 2 1: GGA PBEJsJrHEG 0 2 Ex -0.690869749 -0.645015164 0.045854585 2 1: GGA PBEJsJrHEG 0 3 Ex -0.047985392 -0.008216114 0.039769278 2 1: GGA PBEJsJrHEG 0 4 Ex -0.119570488 -0.159113221 0.039542733 2 1: GGA PBEGcGxLO 0 1 Ex -0.605405491 -0.665104568 0.059699077 2 1: GGA PBEGcGxLO 0 2 Ex -0.670457583 -0.610758475 0.059699107 2 1: GGA PBEGcGxLO 0 3 Ex -0.025380769 0.026256150 0.051636920 2 1: GGA PBEGcGxLO 0 4 Ex -0.063244059 -0.114669608 0.051425548 2 1: GGA PBEGcGxHEG 0 1 Ex -0.562619565 -0.607519438 0.044899873 2 1: GGA PBEGcGxHEG 0 2 Ex -0.678408306 -0.633508405 0.044899902 2 1: GGA PBEGcGxHEG 0 3 Ex -0.045176216 -0.006261541 0.038914675 2 1: GGA PBEGcGxHEG 0 4 Ex -0.112570554 -0.151279335 0.038708781 2 1: GGA PBESOL 0 1 Ex -0.605405491 -0.665104568 0.059699077 2 1: GGA PBESOL 0 2 Ex -0.670457583 -0.610758475 0.059699107 2 1: GGA PBESOL 0 3 Ex -0.025380769 0.026256150 0.051636920 2 1: GGA PBESOL 0 4 Ex -0.063244059 -0.114669608 0.051425548 2 1: GGA AM05 0 1 Ex -0.532952749 -0.610444210 0.077491461 2 1: GGA AM05 0 1 Ec -0.103322251 -0.102927903 0.000394347 2 1: GGA AM05 0 2 Ex -0.609191692 -0.531700230 0.077491461 2 1: GGA AM05 0 2 Ec -0.061824918 -0.062219265 0.000394347 2 1: GGA AM05 0 3 Ex -0.029745439 -0.044520706 0.014775267 2 1: GGA AM05 0 3 Ec 0.016190628 0.015848324 0.000342305 2 1: GGA AM05 0 4 Ex -0.074119987 -0.108043856 0.033923869 2 1: GGA AM05 0 4 Ec 0.040343972 0.040684154 0.000340182 2 1: GGA PW86 0 1 Ex -0.706663540 -0.778927683 0.072264143 2 1: GGA PW86 0 2 Ex -0.766255431 -0.693991253 0.072264178 2 1: GGA PW86 0 3 Ex -0.023250414 0.008601684 0.031852098 2 1: GGA PW86 0 4 Ex -0.057935617 -0.107883367 0.049947750 2 1: GGA B88 0 1 Ex -0.611187717 -0.740105956 0.128918239 2 1: GGA B88 0 2 Ex -0.657594234 -0.528675957 0.128918277 2 1: GGA B88 0 3 Ex -0.018105999 -0.034029912 0.015923913 2 1: GGA B88 0 4 Ex -0.045116712 -0.105028116 0.059911404 2 1: GGA C09 0 1 Ex -0.683027079 -0.761684208 0.078657129 2 1: GGA C09 0 2 Ex -0.646519460 -0.567862300 0.078657160 2 1: GGA C09 0 3 Ex 0.014243838 0.082649420 0.068405582 2 1: GGA C09 0 4 Ex 0.035492941 -0.032412132 0.067905073 2 1: GGA BH 0 1 Ex -0.629508995 -0.742361164 0.112852169 2 1: GGA BH 0 2 Ex -0.575659151 -0.462806949 0.112852202 2 1: GGA BH 0 3 Ex 0.021010093 0.088872585 0.067862493 2 1: GGA BH 0 4 Ex 0.052353163 -0.032920267 0.085273430 2 1: 1: iSpin dens gradDens 1: 1 0.011823007 0.127642734 0.171177896 -0.100851757 1: 2 0.027207346 0.041356974 0.048934977 -0.051651237 1: 3 -0.014279048 -0.184287664 0.056846076 0.057698292 1: 4 0.010158580 0.043352789 -0.160691567 -0.112515261 1: GGA PW91 0 1 Ex -0.150869746 -0.198919837 0.048050091 2 1: GGA PW91 0 2 Ex -0.353640786 -0.305590701 0.048050085 2 1: GGA PW91 0 3 Ex 0.188202919 0.207301600 0.019098681 2 1: GGA PW91 0 4 Ex -0.133893687 -0.143432257 0.009538569 2 1: GGA PBE 0 1 Ex -0.264156111 -0.309026617 0.044870506 2 1: GGA PBE 0 2 Ex -0.401821508 -0.356951006 0.044870502 2 1: GGA PBE 0 3 Ex 0.127774803 0.145609670 0.017834867 2 1: GGA PBE 0 4 Ex -0.090903157 -0.099810551 0.008907394 2 1: GGA RPBE 0 1 Ex -0.277886236 -0.329504450 0.051618214 2 1: GGA RPBE 0 2 Ex -0.434005865 -0.382387657 0.051618208 2 1: GGA RPBE 0 3 Ex 0.144903187 0.165420094 0.020516907 2 1: GGA RPBE 0 4 Ex -0.103088848 -0.113335751 0.010246904 2 1: GGA revPBE 0 1 Ex -0.281578849 -0.359719952 0.078141103 2 1: GGA revPBE 0 2 Ex -0.389520430 -0.311379333 0.078141098 2 1: GGA revPBE 0 3 Ex 0.100186499 0.131245571 0.031059072 2 1: GGA revPBE 0 4 Ex -0.071275939 -0.086787996 0.015512057 2 1: GGA LYP 0 1 Ex -1.306499143 -1.420595160 0.114096017 2 1: GGA LYP 0 1 Ec -0.901594362 -1.245351146 0.343756784 2 1: GGA LYP 0 2 Ex -0.773404752 -0.659308735 0.114096017 2 1: GGA LYP 0 2 Ec -0.602245670 -0.258488886 0.343756784 2 1: GGA LYP 0 3 Ex -0.494794132 -0.468997738 0.025796394 2 1: GGA LYP 0 3 Ec -0.277841933 -0.062025326 0.215816607 2 1: GGA LYP 0 4 Ex 0.352012663 0.301877907 0.050134756 2 1: GGA LYP 0 4 Ec 0.197665802 0.240725004 0.043059202 2 1: GGA WC 0 1 Ex -0.246894048 -0.304173231 0.057279183 2 1: GGA WC 0 2 Ex -0.361357729 -0.304078550 0.057279178 2 1: GGA WC 0 3 Ex 0.106240018 0.129007014 0.022766997 2 1: GGA WC 0 4 Ex -0.075582609 -0.086953294 0.011370685 2 1: GGA PBEJsJrLO 0 1 Ex -0.250700668 -0.300568294 0.049867626 2 1: GGA PBEJsJrLO 0 2 Ex -0.370280675 -0.320413054 0.049867621 2 1: GGA PBEJsJrLO 0 3 Ex 0.110988760 0.130809854 0.019821094 2 1: GGA PBEJsJrLO 0 4 Ex -0.078961019 -0.088860410 0.009899390 2 1: GGA PBEJsJrHEG 0 1 Ex -0.240479693 -0.271239648 0.030759955 2 1: GGA PBEJsJrHEG 0 2 Ex -0.376688399 -0.345928448 0.030759951 2 1: GGA PBEJsJrHEG 0 3 Ex 0.126422768 0.138649055 0.012226287 2 1: GGA PBEJsJrHEG 0 4 Ex -0.089941275 -0.096047535 0.006106260 2 1: GGA PBEGcGxLO 0 1 Ex -0.244204747 -0.295594030 0.051389283 2 1: GGA PBEGcGxLO 0 2 Ex -0.355053692 -0.303664414 0.051389278 2 1: GGA PBEGcGxLO 0 3 Ex 0.102884984 0.123310897 0.020425913 2 1: GGA PBEGcGxLO 0 4 Ex -0.073195729 -0.083397189 0.010201460 2 1: GGA PBEGcGxHEG 0 1 Ex -0.235287479 -0.268147844 0.032860365 2 1: GGA PBEGcGxHEG 0 2 Ex -0.364517345 -0.331656984 0.032860361 2 1: GGA PBEGcGxHEG 0 3 Ex 0.119945324 0.133006470 0.013061146 2 1: GGA PBEGcGxHEG 0 4 Ex -0.085333011 -0.091856231 0.006523220 2 1: GGA PBESOL 0 1 Ex -0.244204747 -0.295594030 0.051389283 2 1: GGA PBESOL 0 2 Ex -0.355053692 -0.303664414 0.051389278 2 1: GGA PBESOL 0 3 Ex 0.102884984 0.123310897 0.020425913 2 1: GGA PBESOL 0 4 Ex -0.073195729 -0.083397189 0.010201460 2 1: GGA AM05 0 1 Ex -1.061723584 -1.134546860 0.072823275 2 1: GGA AM05 0 1 Ec -0.097835769 -0.097667288 0.000168481 2 1: GGA AM05 0 2 Ex -0.648229336 -0.575406061 0.072823275 2 1: GGA AM05 0 2 Ec -0.055503678 -0.055672160 0.000168481 2 1: GGA AM05 0 3 Ex -0.383786682 -0.365331801 0.018454881 2 1: GGA AM05 0 3 Ec -0.039290734 -0.039357701 0.000066967 2 1: GGA AM05 0 4 Ex 0.273038348 0.243836349 0.029201998 2 1: GGA AM05 0 4 Ec 0.027952708 0.027986154 0.000033446 2 1: GGA PW86 0 1 Ex -0.733480219 -0.790787724 0.057307505 2 1: GGA PW86 0 2 Ex -0.587765007 -0.530457506 0.057307502 2 1: GGA PW86 0 3 Ex -0.135246277 -0.113229274 0.022017003 2 1: GGA PW86 0 4 Ex 0.096218607 0.083772276 0.012446331 2 1: GGA B88 0 1 Ex -1.306466985 -1.420556767 0.114089782 2 1: GGA B88 0 2 Ex -0.773366062 -0.659276265 0.114089798 2 1: GGA B88 0 3 Ex -0.494800194 -0.469006232 0.025793962 2 1: GGA B88 0 4 Ex 0.352016976 0.301883545 0.050133432 2 1: GGA C09 0 1 Ex -0.234542378 -0.338446221 0.103903843 2 1: GGA C09 0 2 Ex -0.279259849 -0.175356011 0.103903838 2 1: GGA C09 0 3 Ex 0.041504736 0.082803836 0.041299100 2 1: GGA C09 0 4 Ex -0.029527821 -0.050154129 0.020626308 2 1: GGA BH 0 1 Ex -0.713872226 -0.784800051 0.070927826 2 1: GGA BH 0 2 Ex -0.557122053 -0.486194230 0.070927822 2 1: GGA BH 0 3 Ex -0.145488430 -0.118047384 0.027441046 2 1: GGA BH 0 4 Ex 0.103505208 0.088369560 0.015135648 2 1: 1: iSpin dens gradDens 1: 1 0.583804459 -1.395145632 1.598150252 4.255259183 1: 2 0.379219800 -0.829229474 3.665461648 1.409316746 1: 3 -0.337661393 -1.535196886 3.975229462 1.756182146 1: 4 0.077120987 2.704032891 4.786634765 -4.768974305 1: GGA PW91 0 1 Ex -0.917493591 -0.932965023 0.015471432 2 1: GGA PW91 0 2 Ex -0.724878344 -0.709406901 0.015471443 2 1: GGA PW91 0 3 Ex 0.317906206 0.321279947 0.003373741 2 1: GGA PW91 0 4 Ex -0.072608953 -0.037316443 0.035292510 2 1: GGA PBE 0 1 Ex -1.136487662 -1.142803560 0.006315898 2 1: GGA PBE 0 2 Ex -1.115006670 -1.108690758 0.006315911 2 1: GGA PBE 0 3 Ex 0.035453791 0.040152142 0.004698351 2 1: GGA PBE 0 4 Ex -0.008097554 0.020850738 0.028948292 2 1: GGA RPBE 0 1 Ex -1.142545668 -1.149167998 0.006622331 2 1: GGA RPBE 0 2 Ex -1.125922763 -1.119300420 0.006622344 2 1: GGA RPBE 0 3 Ex 0.027435650 0.032085716 0.004650066 2 1: GGA RPBE 0 4 Ex -0.006266231 0.022877101 0.029143332 2 1: GGA revPBE 0 1 Ex -1.224850975 -1.230856703 0.006005728 2 1: GGA revPBE 0 2 Ex -1.273257471 -1.267251730 0.006005741 2 1: GGA revPBE 0 3 Ex -0.079893599 -0.075052756 0.004840844 2 1: GGA revPBE 0 4 Ex 0.018247491 0.047408254 0.029160763 2 1: GGA LYP 0 1 Ex -1.076230881 -1.033672213 0.042558668 2 1: GGA LYP 0 1 Ec -0.486258691 -0.535620198 0.049361507 2 1: GGA LYP 0 2 Ex -1.007380419 -1.049939087 0.042558668 2 1: GGA LYP 0 2 Ec -0.673195587 -0.623834080 0.049361507 2 1: GGA LYP 0 3 Ex 0.113635807 0.135987656 0.022351849 2 1: GGA LYP 0 3 Ec -0.308534242 -0.321884552 0.013350310 2 1: GGA LYP 0 4 Ex -0.025954124 0.015460429 0.041414553 2 1: GGA LYP 0 4 Ec 0.070468421 0.077488811 0.007020390 2 1: GGA WC 0 1 Ex -1.134215398 -1.140294118 0.006078720 2 1: GGA WC 0 2 Ex -1.110738506 -1.104659772 0.006078733 2 1: GGA WC 0 3 Ex 0.038747969 0.043370201 0.004622231 2 1: GGA WC 0 4 Ex -0.008849936 0.019450490 0.028300426 2 1: GGA PBEJsJrLO 0 1 Ex -1.135254026 -1.139441152 0.004187127 2 1: GGA PBEJsJrLO 0 2 Ex -1.111018609 -1.106831469 0.004187140 2 1: GGA PBEJsJrLO 0 3 Ex 0.039999894 0.043318188 0.003318294 2 1: GGA PBEJsJrLO 0 4 Ex -0.009135872 0.010946495 0.020082367 2 1: GGA PBEJsJrHEG 0 1 Ex -1.084577775 -1.088933053 0.004355278 2 1: GGA PBEJsJrHEG 0 2 Ex -1.020260050 -1.015904759 0.004355291 2 1: GGA PBEJsJrHEG 0 3 Ex 0.106154650 0.109392994 0.003238344 2 1: GGA PBEJsJrHEG 0 4 Ex -0.024245447 -0.004290091 0.019955356 2 1: GGA PBEGcGxLO 0 1 Ex -1.133933017 -1.137210250 0.003277233 2 1: GGA PBEGcGxLO 0 2 Ex -1.107918271 -1.104641026 0.003277246 2 1: GGA PBEGcGxLO 0 3 Ex 0.042936628 0.045697911 0.002761284 2 1: GGA PBEGcGxLO 0 4 Ex -0.009806614 0.006630102 0.016436716 2 1: GGA PBEGcGxHEG 0 1 Ex -1.084244549 -1.087738333 0.003493784 2 1: GGA PBEGcGxHEG 0 2 Ex -1.018938281 -1.015444485 0.003493797 2 1: GGA PBEGcGxHEG 0 3 Ex 0.107786211 0.110459161 0.002672950 2 1: GGA PBEGcGxHEG 0 4 Ex -0.024618091 -0.008280896 0.016337195 2 1: GGA PBESOL 0 1 Ex -1.133933017 -1.137210250 0.003277233 2 1: GGA PBESOL 0 2 Ex -1.107918271 -1.104641026 0.003277246 2 1: GGA PBESOL 0 3 Ex 0.042936628 0.045697911 0.002761284 2 1: GGA PBESOL 0 4 Ex -0.009806614 0.006630102 0.016436716 2 1: GGA AM05 0 1 Ex -1.023701110 -0.990630107 0.033071003 2 1: GGA AM05 0 1 Ec -0.081062868 -0.080183720 0.000879148 2 1: GGA AM05 0 2 Ex -0.906644221 -0.939715223 0.033071002 2 1: GGA AM05 0 2 Ec -0.104320148 -0.105199296 0.000879148 2 1: GGA AM05 0 3 Ex 0.193199199 0.204323441 0.011124242 2 1: GGA AM05 0 3 Ec -0.038385505 -0.039003577 0.000618072 2 1: GGA AM05 0 4 Ex -0.044126196 -0.039285525 0.004840671 2 1: GGA AM05 0 4 Ec 0.008767150 0.004894932 0.003872218 2 1: GGA PW86 0 1 Ex -1.141211848 -1.130521457 0.010690392 2 1: GGA PW86 0 2 Ex -1.121950831 -1.132641208 0.010690378 2 1: GGA PW86 0 3 Ex 0.031789784 0.039628597 0.007838813 2 1: GGA PW86 0 4 Ex -0.007260704 0.012880636 0.020141341 2 1: GGA B88 0 1 Ex -1.075573039 -1.033017429 0.042555609 2 1: GGA B88 0 2 Ex -1.006869403 -1.049424996 0.042555593 2 1: GGA B88 0 3 Ex 0.113393475 0.135740598 0.022347123 2 1: GGA B88 0 4 Ex -0.025898776 0.015499131 0.041397907 2 1: GGA C09 0 1 Ex -1.239750789 -1.242397181 0.002646392 2 1: GGA C09 0 2 Ex -1.296544516 -1.293898110 0.002646406 2 1: GGA C09 0 3 Ex -0.093736495 -0.091734771 0.002001724 2 1: GGA C09 0 4 Ex 0.021409173 0.033683544 0.012274372 2 1: GGA BH 0 1 Ex -1.145636323 -1.134195762 0.011440561 2 1: GGA BH 0 2 Ex -1.128124601 -1.139565147 0.011440547 2 1: GGA BH 0 3 Ex 0.028902619 0.035712269 0.006809650 2 1: GGA BH 0 4 Ex -0.006601283 0.008039021 0.014640304 2 1: 1: iSpin dens gradDens 1: 1 0.525514520 -7.260212796 7.774269130 5.247915539 1: 2 1.219302886 6.152138471 2.684427833 0.219266846 1: 3 -0.511249851 -1.714617885 -2.893892388 1.437373196 1: 4 -0.391992726 7.831458981 3.502662482 6.881910775 1: GGA PW91 0 1 Ex -0.703315088 -0.735615281 0.032300193 2 1: GGA PW91 0 2 Ex -1.159976688 -1.127676500 0.032300188 2 1: GGA PW91 0 3 Ex 0.336512092 0.360269885 0.023757793 2 1: GGA PW91 0 4 Ex 0.258015317 0.255613678 0.002401639 2 1: GGA PBE 0 1 Ex -1.217928577 -1.244850685 0.026922108 2 1: GGA PBE 0 2 Ex -1.344048964 -1.317126862 0.026922102 2 1: GGA PBE 0 3 Ex 0.092937605 0.106655807 0.013718202 2 1: GGA PBE 0 4 Ex 0.071258436 0.077191423 0.005932987 2 1: GGA RPBE 0 1 Ex -1.229172948 -1.257125586 0.027952638 2 1: GGA RPBE 0 2 Ex -1.346811053 -1.318858421 0.027952633 2 1: GGA RPBE 0 3 Ex 0.086687046 0.101185503 0.014498458 2 1: GGA RPBE 0 4 Ex 0.066465919 0.072293240 0.005827320 2 1: GGA revPBE 0 1 Ex -1.411110095 -1.438550036 0.027439941 2 1: GGA revPBE 0 2 Ex -1.412081720 -1.384641784 0.027439936 2 1: GGA revPBE 0 3 Ex 0.000715987 0.014365878 0.013649891 2 1: GGA revPBE 0 4 Ex 0.000548971 0.007029309 0.006480337 2 1: GGA LYP 0 1 Ex -1.103780684 -1.109188780 0.005408096 2 1: GGA LYP 0 1 Ec -0.433259229 -0.459794662 0.026535433 2 1: GGA LYP 0 2 Ex -1.303713802 -1.298305706 0.005408096 2 1: GGA LYP 0 2 Ec -0.231763495 -0.205228062 0.026535433 2 1: GGA LYP 0 3 Ex 0.147329908 0.092360534 0.054969374 2 1: GGA LYP 0 3 Ec -0.148481394 -0.105938837 0.042542557 2 1: GGA LYP 0 4 Ex 0.112962874 0.189441644 0.076478770 2 1: GGA LYP 0 4 Ec -0.113845757 -0.145848619 0.032002861 2 1: GGA WC 0 1 Ex -1.214279216 -1.238739781 0.024460564 2 1: GGA WC 0 2 Ex -1.345964122 -1.321503563 0.024460559 2 1: GGA WC 0 3 Ex 0.097038076 0.109388611 0.012350535 2 1: GGA WC 0 4 Ex 0.074402408 0.079940806 0.005538399 2 1: GGA PBEJsJrLO 0 1 Ex -1.215547434 -1.234427905 0.018880470 2 1: GGA PBEJsJrLO 0 2 Ex -1.350009729 -1.331129264 0.018880465 2 1: GGA PBEJsJrLO 0 3 Ex 0.099084723 0.108524466 0.009439743 2 1: GGA PBEJsJrLO 0 4 Ex 0.075971642 0.080368284 0.004396642 2 1: GGA PBEJsJrHEG 0 1 Ex -1.104815112 -1.123370514 0.018555402 2 1: GGA PBEJsJrHEG 0 2 Ex -1.311046508 -1.292491112 0.018555397 2 1: GGA PBEJsJrHEG 0 3 Ex 0.151971085 0.161427350 0.009456265 2 1: GGA PBEJsJrHEG 0 4 Ex 0.116521423 0.120608849 0.004087426 2 1: GGA PBEGcGxLO 0 1 Ex -1.213035425 -1.228514168 0.015478744 2 1: GGA PBEGcGxLO 0 2 Ex -1.352032263 -1.336553524 0.015478739 2 1: GGA PBEGcGxLO 0 3 Ex 0.102426210 0.110024699 0.007598489 2 1: GGA PBEGcGxLO 0 4 Ex 0.078533674 0.082321381 0.003787707 2 1: GGA PBEGcGxHEG 0 1 Ex -1.104159714 -1.119460300 0.015300586 2 1: GGA PBEGcGxHEG 0 2 Ex -1.313556683 -1.298256102 0.015300581 2 1: GGA PBEGcGxHEG 0 3 Ex 0.154303783 0.162034849 0.007731066 2 1: GGA PBEGcGxHEG 0 4 Ex 0.118309982 0.121767117 0.003457135 2 1: GGA PBESOL 0 1 Ex -1.213035425 -1.228514168 0.015478744 2 1: GGA PBESOL 0 2 Ex -1.352032263 -1.336553524 0.015478739 2 1: GGA PBESOL 0 3 Ex 0.102426210 0.110024699 0.007598489 2 1: GGA PBESOL 0 4 Ex 0.078533674 0.082321381 0.003787707 2 1: GGA AM05 0 1 Ex -0.984591766 -0.970264463 0.014327302 2 1: GGA AM05 0 1 Ec -0.136612568 -0.134704933 0.001907635 2 1: GGA AM05 0 2 Ex -1.283367962 -1.297695264 0.014327303 2 1: GGA AM05 0 2 Ec -0.082657479 -0.084565114 0.001907635 2 1: GGA AM05 0 3 Ex 0.220166975 0.174852772 0.045314203 2 1: GGA AM05 0 3 Ec -0.039759287 -0.040748089 0.000988801 2 1: GGA AM05 0 4 Ex 0.168809541 0.215230867 0.046421325 2 1: GGA AM05 0 4 Ec -0.030484804 -0.030883339 0.000398535 2 1: GGA PW86 0 1 Ex -1.235408876 -1.259975467 0.024566591 2 1: GGA PW86 0 2 Ex -1.337820717 -1.313254132 0.024566586 2 1: GGA PW86 0 3 Ex 0.075466873 0.071607486 0.003859387 2 1: GGA PW86 0 4 Ex 0.057863030 0.084636772 0.026773742 2 1: GGA B88 0 1 Ex -1.103069339 -1.108459764 0.005390425 2 1: GGA B88 0 2 Ex -1.302431963 -1.297041544 0.005390419 2 1: GGA B88 0 3 Ex 0.146909514 0.091939416 0.054970098 2 1: GGA B88 0 4 Ex 0.112640543 0.189104600 0.076464057 2 1: GGA C09 0 1 Ex -1.442453933 -1.454415454 0.011961521 2 1: GGA C09 0 2 Ex -1.436978779 -1.425017263 0.011961516 2 1: GGA C09 0 3 Ex -0.004034619 0.002104613 0.006139232 2 1: GGA C09 0 4 Ex -0.003093480 -0.000515129 0.002578351 2 1: GGA BH 0 1 Ex -1.250848256 -1.256562835 0.005714579 2 1: GGA BH 0 2 Ex -1.368184028 -1.362469454 0.005714573 2 1: GGA BH 0 3 Ex 0.086464257 0.073347769 0.013116489 2 1: GGA BH 0 4 Ex 0.066295100 0.088459160 0.022164060 2 1: 1: iSpin dens gradDens 1: 1 0.953409787 -4.112402510 -2.358329582 2.985577226 1: 2 0.426641892 -3.154119641 1.968275277 4.055431566 1: 3 0.002709730 3.489937208 -4.808516284 -4.835170453 1: 4 0.157220933 -4.610967490 -6.483840533 -2.062254847 1: GGA PW91 0 1 Ex -1.138943606 -0.977528634 0.161414972 2 1: GGA PW91 0 2 Ex -1.259790047 -1.421205063 0.161415016 2 1: GGA PW91 0 3 Ex 0.000621642 -0.053632170 0.054253812 2 1: GGA PW91 0 4 Ex 0.036068239 -0.233406669 0.269474907 2 1: GGA PBE 0 1 Ex -1.117998146 -0.941670922 0.176327224 2 1: GGA PBE 0 2 Ex -1.168846678 -1.345173945 0.176327267 2 1: GGA PBE 0 3 Ex 0.000261568 -0.088665754 0.088927322 2 1: GGA PBE 0 4 Ex 0.015176425 -0.278682589 0.293859014 2 1: GGA RPBE 0 1 Ex -1.067811961 -0.859640017 0.208171944 2 1: GGA RPBE 0 2 Ex -1.350626107 -1.558798096 0.208171988 2 1: GGA RPBE 0 3 Ex 0.001454815 -0.051138818 0.052593634 2 1: GGA RPBE 0 4 Ex 0.084409670 -0.263423342 0.347833012 2 1: GGA revPBE 0 1 Ex -1.067002697 -0.832154346 0.234848351 2 1: GGA revPBE 0 2 Ex -1.132390397 -1.367238793 0.234848396 2 1: GGA revPBE 0 3 Ex 0.000336359 -0.189001888 0.189338247 2 1: GGA revPBE 0 4 Ex 0.019515835 -0.370649939 0.390165774 2 1: GGA LYP 0 1 Ex -1.094561189 -0.843550934 0.251010255 2 1: GGA LYP 0 1 Ec -0.059147951 -0.044089283 0.015058667 2 1: GGA LYP 0 2 Ex -0.847257686 -1.098267942 0.251010255 2 1: GGA LYP 0 2 Ec -0.162766580 -0.177825248 0.015058667 2 1: GGA LYP 0 3 Ex -0.001272146 -0.352573484 0.351301338 2 1: GGA LYP 0 3 Ec 0.000533021 0.123161099 0.122628078 2 1: GGA LYP 0 4 Ex -0.073811042 -0.488260562 0.414449519 2 1: GGA LYP 0 4 Ec 0.030926368 0.003585859 0.027340509 2 1: GGA WC 0 1 Ex -1.162114398 -1.018001799 0.144112599 2 1: GGA WC 0 2 Ex -1.087538193 -1.231650833 0.144112640 2 1: GGA WC 0 3 Ex -0.000383625 -0.131360471 0.130976846 2 1: GGA WC 0 4 Ex -0.022258267 -0.261425085 0.239166818 2 1: GGA PBEJsJrLO 0 1 Ex -1.118056459 -0.962617716 0.155438744 2 1: GGA PBEJsJrLO 0 2 Ex -1.074940585 -1.230379370 0.155438784 2 1: GGA PBEJsJrLO 0 3 Ex -0.000221791 -0.117983788 0.117761997 2 1: GGA PBEJsJrLO 0 4 Ex -0.012868510 -0.271237182 0.258368672 2 1: GGA PBEJsJrHEG 0 1 Ex -1.148303939 -1.027092833 0.121211106 2 1: GGA PBEJsJrHEG 0 2 Ex -1.093037804 -1.214248949 0.121211145 2 1: GGA PBEJsJrHEG 0 3 Ex -0.000284293 -0.061107144 0.060822851 2 1: GGA PBEJsJrHEG 0 4 Ex -0.016494918 -0.218505189 0.202010271 2 1: GGA PBEGcGxLO 0 1 Ex -1.122555666 -0.978886686 0.143668980 2 1: GGA PBEGcGxLO 0 2 Ex -1.025655339 -1.169324359 0.143669020 2 1: GGA PBEGcGxLO 0 3 Ex -0.000498462 -0.131488174 0.130989712 2 1: GGA PBEGcGxLO 0 4 Ex -0.028921200 -0.267344626 0.238423425 2 1: GGA PBEGcGxHEG 0 1 Ex -1.147141786 -1.033640806 0.113500979 2 1: GGA PBEGcGxHEG 0 2 Ex -1.057609337 -1.171110355 0.113501018 2 1: GGA PBEGcGxHEG 0 3 Ex -0.000460561 -0.072496116 0.072035555 2 1: GGA PBEGcGxHEG 0 4 Ex -0.026722158 -0.215622807 0.188900648 2 1: GGA PBESOL 0 1 Ex -1.122555666 -0.978886686 0.143668980 2 1: GGA PBESOL 0 2 Ex -1.025655339 -1.169324359 0.143669020 2 1: GGA PBESOL 0 3 Ex -0.000498462 -0.131488174 0.130989712 2 1: GGA PBESOL 0 4 Ex -0.028921200 -0.267344626 0.238423425 2 1: GGA AM05 0 1 Ex -1.106468965 -0.974836253 0.131632712 2 1: GGA AM05 0 1 Ec -0.062912624 -0.065360136 0.002447511 2 1: GGA AM05 0 2 Ex -0.762225460 -0.893858172 0.131632711 2 1: GGA AM05 0 2 Ec -0.089841818 -0.087394307 0.002447512 2 1: GGA AM05 0 3 Ex -0.001770812 -0.242698491 0.240927678 2 1: GGA AM05 0 3 Ec 0.000138526 0.000022761 0.000115765 2 1: GGA AM05 0 4 Ex -0.102744084 -0.319109001 0.216364917 2 1: GGA AM05 0 4 Ec 0.008037378 0.012139561 0.004102182 2 1: GGA PW86 0 1 Ex -1.144133499 -0.945902836 0.198230663 2 1: GGA PW86 0 2 Ex -1.076112754 -1.274343462 0.198230708 2 1: GGA PW86 0 3 Ex -0.000349903 -0.159609616 0.159259712 2 1: GGA PW86 0 4 Ex -0.020301702 -0.349642201 0.329340499 2 1: GGA B88 0 1 Ex -1.093597005 -0.842693224 0.250903781 2 1: GGA B88 0 2 Ex -0.846752416 -1.097656241 0.250903825 2 1: GGA B88 0 3 Ex -0.001269786 -0.352479875 0.351210090 2 1: GGA B88 0 4 Ex -0.073674074 -0.487946773 0.414272699 2 1: GGA C09 0 1 Ex -1.089344687 -0.891770013 0.197574673 2 1: GGA C09 0 2 Ex -0.755809559 -0.953384272 0.197574714 2 1: GGA C09 0 3 Ex -0.001715728 -0.346015960 0.344300232 2 1: GGA C09 0 4 Ex -0.099548026 -0.424600377 0.325052351 2 1: GGA BH 0 1 Ex -1.094370914 -0.930134177 0.164236737 2 1: GGA BH 0 2 Ex -1.072760524 -1.236997302 0.164236778 2 1: GGA BH 0 3 Ex -0.000111165 -0.178266227 0.178155062 2 1: GGA BH 0 4 Ex -0.006449910 -0.278516511 0.272066601 2 1: 1: iSpin dens gradDens 1: 1 0.306353880 -0.680511824 -1.603721249 -1.510109275 1: 2 0.167041602 2.268562227 -1.551361858 1.851883540 1: 3 0.091481573 1.526120354 0.270316846 0.984180547 1: 4 -0.024447949 -2.166657896 0.425085791 -2.026696928 1: GGA PW91 0 1 Ex -0.833617640 -0.616469041 0.217148600 2 1: GGA PW91 0 2 Ex -0.931507400 -1.148656005 0.217148605 2 1: GGA PW91 0 3 Ex 0.064280832 -0.028020547 0.092301379 2 1: GGA PW91 0 4 Ex -0.017178700 0.256130875 0.273309574 2 1: GGA PBE 0 1 Ex -0.798153354 -0.570819284 0.227334070 2 1: GGA PBE 0 2 Ex -0.823875615 -1.051209690 0.227334074 2 1: GGA PBE 0 3 Ex 0.016890923 -0.084001793 0.100892716 2 1: GGA PBE 0 4 Ex -0.004514006 0.265667759 0.270181765 2 1: GGA RPBE 0 1 Ex -0.792709186 -0.504572843 0.288136343 2 1: GGA RPBE 0 2 Ex -0.946869196 -1.235005544 0.288136348 2 1: GGA RPBE 0 3 Ex 0.101231566 -0.022652981 0.123884547 2 1: GGA RPBE 0 4 Ex -0.027053581 0.330330711 0.357384292 2 1: GGA revPBE 0 1 Ex -0.767943056 -0.491697294 0.276245762 2 1: GGA revPBE 0 2 Ex -0.814591423 -1.090837190 0.276245767 2 1: GGA revPBE 0 3 Ex 0.030632375 -0.095874935 0.126507311 2 1: GGA revPBE 0 4 Ex -0.008186334 0.305505684 0.313692018 2 1: GGA LYP 0 1 Ex -0.744722152 -0.504836772 0.239885379 2 1: GGA LYP 0 1 Ec -0.108430300 -0.010429673 0.098000627 2 1: GGA LYP 0 2 Ex -0.614601648 -0.854487027 0.239885380 2 1: GGA LYP 0 2 Ec -0.280045629 -0.378046256 0.098000627 2 1: GGA LYP 0 3 Ex -0.085445651 -0.206878269 0.121432618 2 1: GGA LYP 0 3 Ec 0.112693873 0.078857459 0.033836415 2 1: GGA LYP 0 4 Ex 0.022834882 0.251919236 0.229084354 2 1: GGA LYP 0 4 Ec -0.030116819 0.122490542 0.152607362 2 1: GGA WC 0 1 Ex -0.819366093 -0.655807864 0.163558229 2 1: GGA WC 0 2 Ex -0.795178791 -0.958737024 0.163558234 2 1: GGA WC 0 3 Ex -0.015882968 -0.091141628 0.075258659 2 1: GGA WC 0 4 Ex 0.004244636 0.188638631 0.184393995 2 1: GGA PBEJsJrLO 0 1 Ex -0.788502591 -0.602831547 0.185671044 2 1: GGA PBEJsJrLO 0 2 Ex -0.770841486 -0.956512535 0.185671049 2 1: GGA PBEJsJrLO 0 3 Ex -0.011597440 -0.096159057 0.084561618 2 1: GGA PBEJsJrLO 0 4 Ex 0.003099352 0.215685653 0.212586301 2 1: GGA PBEJsJrHEG 0 1 Ex -0.806079406 -0.649690391 0.156389016 2 1: GGA PBEJsJrHEG 0 2 Ex -0.774417691 -0.930806711 0.156389020 2 1: GGA PBEJsJrHEG 0 3 Ex -0.020791158 -0.090181426 0.069390269 2 1: GGA PBEJsJrHEG 0 4 Ex 0.005556323 0.191482951 0.185926628 2 1: GGA PBEGcGxLO 0 1 Ex -0.785803102 -0.622496001 0.163307101 2 1: GGA PBEGcGxLO 0 2 Ex -0.742105206 -0.905412311 0.163307105 2 1: GGA PBEGcGxLO 0 3 Ex -0.028694903 -0.104432293 0.075737391 2 1: GGA PBEGcGxLO 0 4 Ex 0.007668555 0.189555681 0.181887126 2 1: GGA PBEGcGxHEG 0 1 Ex -0.801787655 -0.660983547 0.140804108 2 1: GGA PBEGcGxHEG 0 2 Ex -0.754551580 -0.895355692 0.140804113 2 1: GGA PBEGcGxHEG 0 3 Ex -0.031018303 -0.094310085 0.063291782 2 1: GGA PBEGcGxHEG 0 4 Ex 0.008289471 0.172632066 0.164342595 2 1: GGA PBESOL 0 1 Ex -0.785803102 -0.622496001 0.163307101 2 1: GGA PBESOL 0 2 Ex -0.742105206 -0.905412311 0.163307105 2 1: GGA PBESOL 0 3 Ex -0.028694903 -0.104432293 0.075737391 2 1: GGA PBESOL 0 4 Ex 0.007668555 0.189555681 0.181887126 2 1: GGA AM05 0 1 Ex -0.741523707 -0.636663916 0.104859791 2 1: GGA AM05 0 1 Ec -0.058933146 -0.063367549 0.004434403 2 1: GGA AM05 0 2 Ex -0.562126061 -0.666985852 0.104859791 2 1: GGA AM05 0 2 Ec -0.078512984 -0.074078581 0.004434403 2 1: GGA AM05 0 3 Ex -0.117804252 -0.175633303 0.057829051 2 1: GGA AM05 0 3 Ec 0.012857405 0.014743147 0.001885741 2 1: GGA AM05 0 4 Ex 0.031482540 0.113854917 0.082372377 2 1: GGA AM05 0 4 Ec -0.003436071 -0.009014159 0.005578088 2 1: GGA PW86 0 1 Ex -0.800726114 -0.567576332 0.233149782 2 1: GGA PW86 0 2 Ex -0.758096666 -0.991246453 0.233149787 2 1: GGA PW86 0 3 Ex -0.027993290 -0.135881124 0.107887835 2 1: GGA PW86 0 4 Ex 0.007481053 0.268057745 0.260576692 2 1: GGA B88 0 1 Ex -0.744408155 -0.504583725 0.239824430 2 1: GGA B88 0 2 Ex -0.614410551 -0.854234986 0.239824435 2 1: GGA B88 0 3 Ex -0.085364947 -0.206769296 0.121404349 2 1: GGA B88 0 4 Ex 0.022813314 0.251829830 0.229016516 2 1: GGA C09 0 1 Ex -0.740991407 -0.578123833 0.162867574 2 1: GGA C09 0 2 Ex -0.596315561 -0.759183140 0.162867579 2 1: GGA C09 0 3 Ex -0.095003643 -0.181531838 0.086528195 2 1: GGA C09 0 4 Ex 0.025389203 0.165646036 0.140256833 2 1: GGA BH 0 1 Ex -0.772481092 -0.595843381 0.176637711 2 1: GGA BH 0 2 Ex -0.762743968 -0.939381683 0.176637716 2 1: GGA BH 0 3 Ex -0.006394034 -0.090517107 0.084123072 2 1: GGA BH 0 4 Ex 0.001708771 0.190198649 0.188489879 2 1: 1: iSpin dens gradDens 1: 1 0.112631681 -0.579288333 0.260381194 -0.058482778 1: 2 0.036715151 0.021657715 -0.412597108 -0.442738047 1: 3 -0.054589559 0.090193288 0.486889739 -0.631543659 1: 4 -0.014833093 -0.384926128 -0.145822049 0.342314778 1: GGA PW91 0 1 Ex -0.463831658 -0.446201275 0.017630383 2 1: GGA PW91 0 2 Ex -0.137093205 -0.154723556 0.017630351 2 1: GGA PW91 0 3 Ex 0.234948937 0.285661467 0.050712530 2 1: GGA PW91 0 4 Ex 0.063840404 -0.077677988 0.141518392 2 1: GGA PBE 0 1 Ex -0.547905131 -0.529467213 0.018437918 2 1: GGA PBE 0 2 Ex -0.455273691 -0.473711575 0.018437885 2 1: GGA PBE 0 3 Ex 0.066608806 0.119572555 0.052963749 2 1: GGA PBE 0 4 Ex 0.018098967 -0.129637982 0.147736949 2 1: GGA RPBE 0 1 Ex -0.526450949 -0.503770875 0.022680074 2 1: GGA RPBE 0 2 Ex -0.449379773 -0.472059814 0.022680041 2 1: GGA RPBE 0 3 Ex 0.055419834 0.120572573 0.065152739 2 1: GGA RPBE 0 4 Ex 0.015058696 -0.166681051 0.181739747 2 1: GGA revPBE 0 1 Ex -0.554595369 -0.533045479 0.021549890 2 1: GGA revPBE 0 2 Ex -0.530145453 -0.551695310 0.021549856 2 1: GGA revPBE 0 3 Ex 0.017581284 0.079481117 0.061899833 2 1: GGA revPBE 0 4 Ex 0.004777192 -0.167883204 0.172660396 2 1: GGA LYP 0 1 Ex -0.617923606 -0.571629895 0.046293712 2 1: GGA LYP 0 1 Ec -0.272605267 -0.294517084 0.021911817 2 1: GGA LYP 0 2 Ex -0.691865645 -0.738159357 0.046293712 2 1: GGA LYP 0 2 Ec -0.497157712 -0.475245895 0.021911817 2 1: GGA LYP 0 3 Ex -0.053169755 0.035479438 0.088649193 2 1: GGA LYP 0 3 Ec -0.161469695 -0.152758578 0.008711117 2 1: GGA LYP 0 4 Ex -0.014447304 -0.222232108 0.207784804 2 1: GGA LYP 0 4 Ec -0.043874600 -0.132006626 0.088132026 2 1: GGA WC 0 1 Ex -0.570799523 -0.557798278 0.013001244 2 1: GGA WC 0 2 Ex -0.461631581 -0.474632793 0.013001212 2 1: GGA WC 0 3 Ex 0.078499765 0.115843758 0.037343992 2 1: GGA WC 0 4 Ex 0.021329983 -0.082834872 0.104164854 2 1: GGA PBEJsJrLO 0 1 Ex -0.553829163 -0.539265159 0.014564004 2 1: GGA PBEJsJrLO 0 2 Ex -0.456865191 -0.471429163 0.014563973 2 1: GGA PBEJsJrLO 0 3 Ex 0.069724215 0.111558255 0.041834039 2 1: GGA PBEJsJrLO 0 4 Ex 0.018945487 -0.097744743 0.116690230 2 1: GGA PBEJsJrHEG 0 1 Ex -0.550475693 -0.537786807 0.012688886 2 1: GGA PBEJsJrHEG 0 2 Ex -0.414208241 -0.426897095 0.012688854 2 1: GGA PBEJsJrHEG 0 3 Ex 0.097986303 0.134435709 0.036449407 2 1: GGA PBEJsJrHEG 0 4 Ex 0.026624871 -0.075047015 0.101671887 2 1: GGA PBEGcGxLO 0 1 Ex -0.558123501 -0.545527115 0.012596386 2 1: GGA PBEGcGxLO 0 2 Ex -0.458018722 -0.470615077 0.012596355 2 1: GGA PBEGcGxLO 0 3 Ex 0.071982686 0.108163524 0.036180838 2 1: GGA PBEGcGxLO 0 4 Ex 0.019559160 -0.081361035 0.100920195 2 1: GGA PBEGcGxHEG 0 1 Ex -0.552385207 -0.541173394 0.011211813 2 1: GGA PBEGcGxHEG 0 2 Ex -0.414719334 -0.425931117 0.011211782 2 1: GGA PBEGcGxHEG 0 3 Ex 0.098991870 0.131197709 0.032205839 2 1: GGA PBEGcGxHEG 0 4 Ex 0.026898104 -0.062936240 0.089834344 2 1: GGA PBESOL 0 1 Ex -0.558123501 -0.545527115 0.012596386 2 1: GGA PBESOL 0 2 Ex -0.458018722 -0.470615077 0.012596355 2 1: GGA PBESOL 0 3 Ex 0.071982686 0.108163524 0.036180838 2 1: GGA PBESOL 0 4 Ex 0.019559160 -0.081361035 0.100920195 2 1: GGA AM05 0 1 Ex -0.606567487 -0.582711099 0.023856388 2 1: GGA AM05 0 1 Ec -0.056416072 -0.056796460 0.000380389 2 1: GGA AM05 0 2 Ex -0.611875608 -0.635731996 0.023856388 2 1: GGA AM05 0 2 Ec -0.112106871 -0.111726483 0.000380388 2 1: GGA AM05 0 3 Ex -0.003816929 0.037849130 0.041666059 2 1: GGA AM05 0 3 Ec -0.040045774 -0.041138498 0.001092724 2 1: GGA AM05 0 4 Ex -0.001037137 -0.093329733 0.092292596 2 1: GGA AM05 0 4 Ec -0.010881251 -0.007833171 0.003048080 2 1: GGA PW86 0 1 Ex -0.624559053 -0.600478305 0.024080748 2 1: GGA PW86 0 2 Ex -0.706433791 -0.730514503 0.024080711 2 1: GGA PW86 0 3 Ex -0.058873948 0.003679289 0.062553238 2 1: GGA PW86 0 4 Ex -0.015997249 -0.184585809 0.168588560 2 1: GGA B88 0 1 Ex -0.617801132 -0.571510457 0.046290675 2 1: GGA B88 0 2 Ex -0.691794755 -0.738085386 0.046290631 2 1: GGA B88 0 3 Ex -0.053206847 0.035434464 0.088641311 2 1: GGA B88 0 4 Ex -0.014457382 -0.222220922 0.207763539 2 1: GGA C09 0 1 Ex -0.579342870 -0.567801358 0.011541512 2 1: GGA C09 0 2 Ex -0.537678381 -0.549219861 0.011541480 2 1: GGA C09 0 3 Ex 0.029959826 0.063114967 0.033155141 2 1: GGA C09 0 4 Ex 0.008140694 -0.084343617 0.092484311 2 1: GGA BH 0 1 Ex -0.620141409 -0.603407604 0.016733805 2 1: GGA BH 0 2 Ex -0.698768846 -0.715502618 0.016733772 2 1: GGA BH 0 3 Ex -0.056538900 -0.014992691 0.041546209 2 1: GGA BH 0 4 Ex -0.015362769 -0.125441134 0.110078365 2 1: 1: iSpin dens gradDens 1: 1 0.604275099 -2.500741140 -4.069209178 -4.021472363 1: 2 0.321702273 4.378959157 -1.958242288 2.303690272 1: 3 -0.074242078 2.458062236 -1.213636652 -2.852287588 1: 4 0.070453122 -0.288434037 4.154526799 -4.322517088 1: GGA PW91 0 1 Ex -1.038249674 -1.188650051 0.150400377 2 1: GGA PW91 0 2 Ex -1.605502261 -1.455101875 0.150400386 2 1: GGA PW91 0 3 Ex -0.149037724 -0.398414386 0.249376662 2 1: GGA PW91 0 4 Ex 0.141431560 0.180255862 0.038824302 2 1: GGA PBE 0 1 Ex -0.987156220 -1.095097169 0.107940949 2 1: GGA PBE 0 2 Ex -1.195557140 -1.087616182 0.107940958 2 1: GGA PBE 0 3 Ex -0.054754442 -0.328997936 0.274243494 2 1: GGA PBE 0 4 Ex 0.051960040 -0.020567792 0.072527832 2 1: GGA RPBE 0 1 Ex -0.942609276 -1.101803819 0.159194543 2 1: GGA RPBE 0 2 Ex -1.401682797 -1.242488246 0.159194552 2 1: GGA RPBE 0 3 Ex -0.120615180 -0.475655511 0.355040331 2 1: GGA RPBE 0 4 Ex 0.114459565 0.059573413 0.054886151 2 1: GGA revPBE 0 1 Ex -0.942160603 -1.064833100 0.122672496 2 1: GGA revPBE 0 2 Ex -1.255585785 -1.132913280 0.122672505 2 1: GGA revPBE 0 3 Ex -0.082348105 -0.427877723 0.345529618 2 1: GGA revPBE 0 4 Ex 0.078145456 -0.039959666 0.118105122 2 1: GGA LYP 0 1 Ex -0.939122773 -0.980114072 0.040991299 2 1: GGA LYP 0 1 Ec -0.091782714 -0.168404416 0.076621702 2 1: GGA LYP 0 2 Ex -0.816822957 -0.775831657 0.040991300 2 1: GGA LYP 0 2 Ec -0.265403074 -0.188781372 0.076621702 2 1: GGA LYP 0 3 Ex 0.032132575 -0.285008947 0.317141522 2 1: GGA LYP 0 3 Ec -0.045616334 -0.105983664 0.060367330 2 1: GGA LYP 0 4 Ex -0.030492684 -0.282486231 0.251993547 2 1: GGA LYP 0 4 Ec 0.043288297 0.133331282 0.090042985 2 1: GGA WC 0 1 Ex -1.018705365 -1.093373906 0.074668542 2 1: GGA WC 0 2 Ex -1.176515476 -1.101846926 0.074668550 2 1: GGA WC 0 3 Ex -0.041462411 -0.245864265 0.204401854 2 1: GGA WC 0 4 Ex 0.039346370 -0.026308110 0.065654480 2 1: GGA PBEJsJrLO 0 1 Ex -0.978336701 -1.061990480 0.083653779 2 1: GGA PBEJsJrLO 0 2 Ex -1.123121963 -1.039468175 0.083653787 2 1: GGA PBEJsJrLO 0 3 Ex -0.038040313 -0.269070397 0.231030084 2 1: GGA PBEJsJrLO 0 4 Ex 0.036098919 -0.039596891 0.075695811 2 1: GGA PBEJsJrHEG 0 1 Ex -1.004975610 -1.079256548 0.074280938 2 1: GGA PBEJsJrHEG 0 2 Ex -1.085594611 -1.011313665 0.074280947 2 1: GGA PBEJsJrHEG 0 3 Ex -0.021181521 -0.209773412 0.188591891 2 1: GGA PBEJsJrHEG 0 4 Ex 0.020100518 -0.029671043 0.049771562 2 1: GGA PBEGcGxLO 0 1 Ex -0.978470289 -1.048338511 0.069868223 2 1: GGA PBEGcGxLO 0 2 Ex -1.079901972 -1.010033741 0.069868231 2 1: GGA PBEGcGxLO 0 3 Ex -0.026649764 -0.233150729 0.206500966 2 1: GGA PBEGcGxLO 0 4 Ex 0.025289689 -0.052203335 0.077493023 2 1: GGA PBEGcGxHEG 0 1 Ex -1.000377930 -1.065751121 0.065373192 2 1: GGA PBEGcGxHEG 0 2 Ex -1.059225890 -0.993852689 0.065373200 2 1: GGA PBEGcGxHEG 0 3 Ex -0.015461483 -0.188217880 0.172756397 2 1: GGA PBEGcGxHEG 0 4 Ex 0.014672403 -0.036275595 0.050947999 2 1: GGA PBESOL 0 1 Ex -0.978470289 -1.048338511 0.069868223 2 1: GGA PBESOL 0 2 Ex -1.079901972 -1.010033741 0.069868231 2 1: GGA PBESOL 0 3 Ex -0.026649764 -0.233150729 0.206500966 2 1: GGA PBESOL 0 4 Ex 0.025289689 -0.052203335 0.077493023 2 1: GGA AM05 0 1 Ex -0.934917793 -0.935820046 0.000902253 2 1: GGA AM05 0 1 Ec -0.061424419 -0.059649911 0.001774508 2 1: GGA AM05 0 2 Ex -0.716113769 -0.715211516 0.000902253 2 1: GGA AM05 0 2 Ec -0.080607416 -0.082381924 0.001774508 2 1: GGA AM05 0 3 Ex 0.057487713 -0.097167850 0.154655563 2 1: GGA AM05 0 3 Ec -0.005040066 -0.001013127 0.004026939 2 1: GGA AM05 0 4 Ex -0.054553818 -0.215717355 0.161163537 2 1: GGA AM05 0 4 Ec 0.004782845 0.005467761 0.000684916 2 1: GGA PW86 0 1 Ex -1.013177849 -1.093261644 0.080083795 2 1: GGA PW86 0 2 Ex -1.049004709 -0.968920905 0.080083803 2 1: GGA PW86 0 3 Ex -0.009413009 -0.286137112 0.276724104 2 1: GGA PW86 0 4 Ex 0.008932614 -0.122073861 0.131006475 2 1: GGA B88 0 1 Ex -0.938501517 -0.979463322 0.040961805 2 1: GGA B88 0 2 Ex -0.816402287 -0.775440475 0.040961812 2 1: GGA B88 0 3 Ex 0.032079874 -0.284943370 0.317023244 2 1: GGA B88 0 4 Ex -0.030442672 -0.282370649 0.251927977 2 1: GGA C09 0 1 Ex -0.950388959 -0.989662043 0.039273085 2 1: GGA C09 0 2 Ex -1.014800800 -0.975527708 0.039273092 2 1: GGA C09 0 3 Ex -0.016923315 -0.237879264 0.220955949 2 1: GGA C09 0 4 Ex 0.016059631 -0.138021130 0.154080761 2 1: GGA BH 0 1 Ex -0.932248915 -0.999089711 0.066840796 2 1: GGA BH 0 2 Ex -1.070723247 -1.003882443 0.066840803 2 1: GGA BH 0 3 Ex -0.036382204 -0.280068139 0.243685935 2 1: GGA BH 0 4 Ex 0.034525432 -0.088223550 0.122748982 2 1: 1: iSpin dens gradDens 1: 1 0.107843957 -0.173752956 1.612796867 1.573810434 1: 2 0.261199766 -0.188684567 -0.848764296 -1.840451012 1: 3 -0.066955316 -0.484222195 1.243538512 -0.195788085 1: 4 0.088823101 1.513674768 1.001526761 -1.238301032 1: GGA PW91 0 1 Ex -0.483114234 -0.442941560 0.040172673 2 1: GGA PW91 0 2 Ex -0.692433449 -0.732606123 0.040172674 2 1: GGA PW91 0 3 Ex 0.091389002 0.000235592 0.091153409 2 1: GGA PW91 0 4 Ex -0.121236894 -0.155269123 0.034032230 2 1: GGA PBE 0 1 Ex -0.798029127 -0.749424913 0.048604215 2 1: GGA PBE 0 2 Ex -0.774622872 -0.823227085 0.048604213 2 1: GGA PBE 0 3 Ex -0.010219197 -0.109270573 0.099051376 2 1: GGA PBE 0 4 Ex 0.013556814 -0.019150285 0.032707099 2 1: GGA RPBE 0 1 Ex -0.796210893 -0.732095020 0.064115873 2 1: GGA RPBE 0 2 Ex -0.730384450 -0.794500322 0.064115872 2 1: GGA RPBE 0 3 Ex -0.028739898 -0.159823540 0.131083642 2 1: GGA RPBE 0 4 Ex 0.038126426 -0.005336084 0.043462510 2 1: GGA revPBE 0 1 Ex -0.929824886 -0.868846830 0.060978056 2 1: GGA revPBE 0 2 Ex -0.776917683 -0.837895737 0.060978054 2 1: GGA revPBE 0 3 Ex -0.066759454 -0.190673948 0.123914494 2 1: GGA revPBE 0 4 Ex 0.088563271 0.047796133 0.040767137 2 1: GGA LYP 0 1 Ex -0.686867779 -0.593918104 0.092949674 2 1: GGA LYP 0 1 Ec 0.006355412 0.011028181 0.004672770 2 1: GGA LYP 0 2 Ex -0.737471023 -0.830420697 0.092949675 2 1: GGA LYP 0 2 Ec -0.028754371 -0.033427140 0.004672770 2 1: GGA LYP 0 3 Ex 0.022093432 -0.114857367 0.136950799 2 1: GGA LYP 0 3 Ec 0.015328970 -0.050479257 0.065808227 2 1: GGA LYP 0 4 Ex -0.029309207 -0.052303201 0.022993994 2 1: GGA LYP 0 4 Ec -0.020335452 -0.065908196 0.045572744 2 1: GGA WC 0 1 Ex -0.799919480 -0.763653193 0.036266287 2 1: GGA WC 0 2 Ex -0.795502091 -0.831768376 0.036266285 2 1: GGA WC 0 3 Ex -0.001928637 -0.075654844 0.073726207 2 1: GGA WC 0 4 Ex 0.002558535 -0.021709225 0.024267761 2 1: GGA PBEJsJrLO 0 1 Ex -0.792657045 -0.751847193 0.040809852 2 1: GGA PBEJsJrLO 0 2 Ex -0.771576194 -0.812386044 0.040809850 2 1: GGA PBEJsJrLO 0 3 Ex -0.009203923 -0.092181607 0.082977685 2 1: GGA PBEJsJrLO 0 4 Ex 0.012209948 -0.015109322 0.027319270 2 1: GGA PBEJsJrHEG 0 1 Ex -0.717255414 -0.683830639 0.033424776 2 1: GGA PBEJsJrHEG 0 2 Ex -0.771067040 -0.804491814 0.033424774 2 1: GGA PBEJsJrHEG 0 3 Ex 0.023494215 -0.044623949 0.068118165 2 1: GGA PBEJsJrHEG 0 4 Ex -0.031167489 -0.053660857 0.022493368 2 1: GGA PBEGcGxLO 0 1 Ex -0.789970647 -0.753612881 0.036357766 2 1: GGA PBEGcGxLO 0 2 Ex -0.773578424 -0.809936188 0.036357764 2 1: GGA PBEGcGxLO 0 3 Ex -0.007156863 -0.080933874 0.073777011 2 1: GGA PBEGcGxLO 0 4 Ex 0.009494313 -0.014732773 0.024227086 2 1: GGA PBEGcGxHEG 0 1 Ex -0.715115799 -0.684539640 0.030576159 2 1: GGA PBEGcGxHEG 0 2 Ex -0.768969150 -0.799545307 0.030576158 2 1: GGA PBEGcGxHEG 0 3 Ex 0.023512433 -0.038734114 0.062246547 2 1: GGA PBEGcGxHEG 0 4 Ex -0.031191656 -0.051718080 0.020526424 2 1: GGA PBESOL 0 1 Ex -0.789970647 -0.753612881 0.036357766 2 1: GGA PBESOL 0 2 Ex -0.773578424 -0.809936188 0.036357764 2 1: GGA PBESOL 0 3 Ex -0.007156863 -0.080933874 0.073777011 2 1: GGA PBESOL 0 4 Ex 0.009494313 -0.014732773 0.024227086 2 1: GGA AM05 0 1 Ex -0.595682704 -0.544059606 0.051623098 2 1: GGA AM05 0 1 Ec -0.092565940 -0.093228211 0.000662271 2 1: GGA AM05 0 2 Ex -0.715534845 -0.767157943 0.051623097 2 1: GGA AM05 0 2 Ec -0.056362998 -0.055700727 0.000662271 2 1: GGA AM05 0 3 Ex 0.052327578 -0.018215036 0.070542614 2 1: GGA AM05 0 3 Ec -0.015806244 -0.014453355 0.001352889 2 1: GGA AM05 0 4 Ex -0.069417905 -0.078028864 0.008610959 2 1: GGA AM05 0 4 Ec 0.020968606 0.021416705 0.000448099 2 1: GGA PW86 0 1 Ex -0.801069583 -0.741715839 0.059353744 2 1: GGA PW86 0 2 Ex -0.803180593 -0.862534334 0.059353741 2 1: GGA PW86 0 3 Ex 0.000921669 -0.104480444 0.105402113 2 1: GGA PW86 0 4 Ex -0.001222689 -0.029437309 0.028214620 2 1: GGA B88 0 1 Ex -0.686698022 -0.593763798 0.092934224 2 1: GGA B88 0 2 Ex -0.737189889 -0.830124107 0.092934217 2 1: GGA B88 0 3 Ex 0.022044805 -0.114878268 0.136923074 2 1: GGA B88 0 4 Ex -0.029244698 -0.052231116 0.022986418 2 1: GGA C09 0 1 Ex -0.954415768 -0.917653681 0.036762087 2 1: GGA C09 0 2 Ex -0.804095259 -0.840857344 0.036762085 2 1: GGA C09 0 3 Ex -0.065630101 -0.140466534 0.074836433 2 1: GGA C09 0 4 Ex 0.087065067 0.062388420 0.024676648 2 1: GGA BH 0 1 Ex -0.789643655 -0.735566298 0.054077356 2 1: GGA BH 0 2 Ex -0.742256279 -0.796333632 0.054077352 2 1: GGA BH 0 3 Ex -0.020689381 -0.115848367 0.095158987 2 1: GGA BH 0 4 Ex 0.027446588 0.002398366 0.025048222 2 1: 1: iSpin dens gradDens 1: 1 0.588704469 -2.559218249 5.790884162 4.091989034 1: 2 0.603717793 -2.176499375 4.530234351 -3.975751492 1: 3 0.006168115 2.236584626 0.347701233 -0.308702198 1: 4 0.053026404 -2.677700925 2.823915496 -0.738108870 1: GGA PW91 0 1 Ex -0.996696094 -0.377901701 0.618794393 2 1: GGA PW91 0 2 Ex -1.015934861 -1.634729255 0.618794394 2 1: GGA PW91 0 3 Ex -0.007904107 0.264106624 0.272010731 2 1: GGA PW91 0 4 Ex -0.067950482 -0.011991846 0.055958636 2 1: GGA PBE 0 1 Ex -1.009449291 -0.345868230 0.663581061 2 1: GGA PBE 0 2 Ex -1.036740493 -1.700321555 0.663581062 2 1: GGA PBE 0 3 Ex -0.011212391 0.226074316 0.237286707 2 1: GGA PBE 0 4 Ex -0.096391334 -0.030053336 0.066337997 2 1: GGA RPBE 0 1 Ex -0.969560969 -0.234464069 0.735096899 2 1: GGA RPBE 0 2 Ex -0.991801981 -1.726898881 0.735096900 2 1: GGA RPBE 0 3 Ex -0.009137558 0.341235377 0.350372934 2 1: GGA RPBE 0 4 Ex -0.078554283 -0.015246544 0.063307739 2 1: GGA revPBE 0 1 Ex -0.949092345 -0.260634544 0.688457801 2 1: GGA revPBE 0 2 Ex -0.962535126 -1.650992929 0.688457802 2 1: GGA revPBE 0 3 Ex -0.005522869 0.367762737 0.373285606 2 1: GGA revPBE 0 4 Ex -0.047479316 0.006560738 0.054040054 2 1: GGA LYP 0 1 Ex -0.939310263 -0.353007254 0.586303009 2 1: GGA LYP 0 1 Ec -0.068494221 -0.116239149 0.047744927 2 1: GGA LYP 0 2 Ex -0.941068440 -1.527371449 0.586303009 2 1: GGA LYP 0 2 Ec -0.094064536 -0.046319608 0.047744927 2 1: GGA LYP 0 3 Ex -0.000722334 0.378486224 0.379208558 2 1: GGA LYP 0 3 Ec -0.010505377 -0.006718406 0.003786971 2 1: GGA LYP 0 4 Ex -0.006209804 0.032679818 0.038889622 2 1: GGA LYP 0 4 Ec -0.090313232 -0.097512730 0.007199498 2 1: GGA WC 0 1 Ex -0.971160140 -0.541035270 0.430124870 2 1: GGA WC 0 2 Ex -0.974151418 -1.404276289 0.430124871 2 1: GGA WC 0 3 Ex -0.001228945 0.280218273 0.281447218 2 1: GGA WC 0 4 Ex -0.010565064 0.017586980 0.028152044 2 1: GGA PBEJsJrLO 0 1 Ex -0.983815848 -0.510080210 0.473735638 2 1: GGA PBEJsJrLO 0 2 Ex -0.997550882 -1.471286520 0.473735639 2 1: GGA PBEJsJrLO 0 3 Ex -0.005642938 0.236458816 0.242101754 2 1: GGA PBEJsJrLO 0 4 Ex -0.048511538 -0.009609027 0.038902511 2 1: GGA PBEJsJrHEG 0 1 Ex -1.018740699 -0.561563367 0.457177332 2 1: GGA PBEJsJrHEG 0 2 Ex -1.040341660 -1.497518993 0.457177333 2 1: GGA PBEJsJrHEG 0 3 Ex -0.008874597 0.153932258 0.162806855 2 1: GGA PBEJsJrHEG 0 4 Ex -0.076293648 -0.030511498 0.045782149 2 1: GGA PBEGcGxLO 0 1 Ex -0.975413681 -0.588095023 0.387318658 2 1: GGA PBEGcGxLO 0 2 Ex -0.983538164 -1.370856823 0.387318659 2 1: GGA PBEGcGxLO 0 3 Ex -0.003337884 0.233758830 0.237096714 2 1: GGA PBEGcGxLO 0 4 Ex -0.028695318 -0.001444198 0.027251120 2 1: GGA PBEGcGxHEG 0 1 Ex -1.007910020 -0.625579253 0.382330767 2 1: GGA PBEGcGxHEG 0 2 Ex -1.024065040 -1.406395808 0.382330768 2 1: GGA PBEGcGxHEG 0 3 Ex -0.006637172 0.159617752 0.166254924 2 1: GGA PBEGcGxHEG 0 4 Ex -0.057058823 -0.022273383 0.034785440 2 1: GGA PBESOL 0 1 Ex -0.975413681 -0.588095023 0.387318658 2 1: GGA PBESOL 0 2 Ex -0.983538164 -1.370856823 0.387318659 2 1: GGA PBESOL 0 3 Ex -0.003337884 0.233758830 0.237096714 2 1: GGA PBESOL 0 4 Ex -0.028695318 -0.001444198 0.027251120 2 1: GGA AM05 0 1 Ex -0.933891827 -0.825157627 0.108734200 2 1: GGA AM05 0 1 Ec -0.075619112 -0.106350756 0.030731644 2 1: GGA AM05 0 2 Ex -0.922534871 -1.031269071 0.108734200 2 1: GGA AM05 0 2 Ec -0.073244547 -0.042512904 0.030731644 2 1: GGA AM05 0 3 Ex 0.004665923 0.242551096 0.237885173 2 1: GGA AM05 0 3 Ec 0.000975573 0.000175244 0.000800328 2 1: GGA AM05 0 4 Ex 0.040112272 0.027834011 0.012278261 2 1: GGA AM05 0 4 Ec 0.008386859 0.004129441 0.004257418 2 1: GGA PW86 0 1 Ex -1.009305050 -0.174562387 0.834742663 2 1: GGA PW86 0 2 Ex -1.042767345 -1.877510010 0.834742665 2 1: GGA PW86 0 3 Ex -0.013747740 0.218974680 0.232722419 2 1: GGA PW86 0 4 Ex -0.118187364 -0.027088019 0.091099345 2 1: GGA B88 0 1 Ex -0.938698814 -0.352587399 0.586111415 2 1: GGA B88 0 2 Ex -0.940433850 -1.526545266 0.586111416 2 1: GGA B88 0 3 Ex -0.000712827 0.378342822 0.379055649 2 1: GGA B88 0 4 Ex -0.006128069 0.032752178 0.038880247 2 1: GGA C09 0 1 Ex -0.894903939 -0.642564365 0.252339574 2 1: GGA C09 0 2 Ex -0.875637998 -1.127977573 0.252339575 2 1: GGA C09 0 3 Ex 0.007915271 0.375635654 0.367720383 2 1: GGA C09 0 4 Ex 0.068046460 0.060994969 0.007051491 2 1: GGA BH 0 1 Ex -0.870400719 -0.623060180 0.247340538 2 1: GGA BH 0 2 Ex -0.844872408 -1.092212947 0.247340539 2 1: GGA BH 0 3 Ex 0.010488120 0.449149132 0.438661012 2 1: GGA BH 0 4 Ex 0.090164877 0.074153773 0.016011103 2 1: 1: iSpin dens gradDens 1: 1 1.236949612 13.515916703 3.230263749 5.240208846 1: 2 1.560016582 -8.185171076 -9.078914315 8.113014074 1: 3 1.119204138 0.999889803 8.191823975 -0.815864045 1: 4 -0.341655353 2.689660708 -7.639011144 -4.926023197 1: GGA PW91 0 1 Ex -1.242549021 -1.271920054 0.029371032 2 1: GGA PW91 0 2 Ex -1.341839573 -1.312468537 0.029371036 2 1: GGA PW91 0 3 Ex -0.343973253 -0.335271891 0.008701362 2 1: GGA PW91 0 4 Ex 0.105003457 0.147394155 0.042390699 2 1: GGA PBE 0 1 Ex -1.460054636 -1.498311347 0.038256711 2 1: GGA PBE 0 2 Ex -1.507230447 -1.468973735 0.038256712 2 1: GGA PBE 0 3 Ex -0.163431637 -0.154395238 0.009036399 2 1: GGA PBE 0 4 Ex 0.049890178 0.097579517 0.047689339 2 1: GGA RPBE 0 1 Ex -1.478332130 -1.517449940 0.039117810 2 1: GGA RPBE 0 2 Ex -1.520568023 -1.481450212 0.039117811 2 1: GGA RPBE 0 3 Ex -0.146318226 -0.137014032 0.009304194 2 1: GGA RPBE 0 4 Ex 0.044666030 0.093639744 0.048973715 2 1: GGA revPBE 0 1 Ex -1.620124427 -1.659880780 0.039756353 2 1: GGA revPBE 0 2 Ex -1.628404273 -1.588647919 0.039756354 2 1: GGA revPBE 0 3 Ex -0.028683955 -0.019375794 0.009308160 2 1: GGA revPBE 0 4 Ex 0.008756246 0.058044855 0.049288610 2 1: GGA LYP 0 1 Ex -1.294571901 -1.378601067 0.084029166 2 1: GGA LYP 0 1 Ec -0.233215392 -0.239146257 0.005930865 2 1: GGA LYP 0 2 Ex -1.381894569 -1.297865403 0.084029166 2 1: GGA LYP 0 2 Ec -0.190492876 -0.184562011 0.005930865 2 1: GGA LYP 0 3 Ex -0.302512792 -0.288752728 0.013760063 2 1: GGA LYP 0 3 Ec 0.148004042 0.151283753 0.003279711 2 1: GGA LYP 0 4 Ex 0.092346973 0.177151275 0.084804302 2 1: GGA LYP 0 4 Ec -0.045180652 -0.031632790 0.013547862 2 1: GGA WC 0 1 Ex -1.456908331 -1.491885742 0.034977411 2 1: GGA WC 0 2 Ex -1.506238965 -1.471261553 0.034977412 2 1: GGA WC 0 3 Ex -0.170896609 -0.162654664 0.008241944 2 1: GGA WC 0 4 Ex 0.052168982 0.095705382 0.043536399 2 1: GGA PBEJsJrLO 0 1 Ex -1.457108572 -1.484353985 0.027245413 2 1: GGA PBEJsJrLO 0 2 Ex -1.507965815 -1.480720401 0.027245414 2 1: GGA PBEJsJrLO 0 3 Ex -0.176185256 -0.169794727 0.006390529 2 1: GGA PBEJsJrLO 0 4 Ex 0.053783428 0.087599249 0.033815820 2 1: GGA PBEJsJrHEG 0 1 Ex -1.365107756 -1.391472189 0.026364433 2 1: GGA PBEJsJrHEG 0 2 Ex -1.438334533 -1.411970098 0.026364435 2 1: GGA PBEJsJrHEG 0 3 Ex -0.253680256 -0.247452532 0.006227724 2 1: GGA PBEJsJrHEG 0 4 Ex 0.077440044 0.110306019 0.032865976 2 1: GGA PBEGcGxLO 0 1 Ex -1.453521410 -1.476179858 0.022658448 2 1: GGA PBEGcGxLO 0 2 Ex -1.506515394 -1.483856945 0.022658449 2 1: GGA PBEGcGxLO 0 3 Ex -0.183587590 -0.178307002 0.005280589 2 1: GGA PBEGcGxLO 0 4 Ex 0.056043112 0.084054256 0.028011144 2 1: GGA PBEGcGxHEG 0 1 Ex -1.364398513 -1.386291341 0.021892828 2 1: GGA PBEGcGxHEG 0 2 Ex -1.438993751 -1.417100922 0.021892830 2 1: GGA PBEGcGxHEG 0 3 Ex -0.258421031 -0.253266156 0.005154875 2 1: GGA PBEGcGxHEG 0 4 Ex 0.078887243 0.106124587 0.027237345 2 1: GGA PBESOL 0 1 Ex -1.453521410 -1.476179858 0.022658448 2 1: GGA PBESOL 0 2 Ex -1.506515394 -1.483856945 0.022658449 2 1: GGA PBESOL 0 3 Ex -0.183587590 -0.178307002 0.005280589 2 1: GGA PBESOL 0 4 Ex 0.056043112 0.084054256 0.028011144 2 1: GGA AM05 0 1 Ex -1.209885495 -1.240310807 0.030425313 2 1: GGA AM05 0 1 Ec -0.125014965 -0.122624187 0.002390778 2 1: GGA AM05 0 2 Ex -1.327270804 -1.296845492 0.030425312 2 1: GGA AM05 0 2 Ec -0.108179955 -0.110570733 0.002390778 2 1: GGA AM05 0 3 Ex -0.406659104 -0.403559332 0.003099772 2 1: GGA AM05 0 3 Ec 0.058321693 0.057753198 0.000568495 2 1: GGA AM05 0 4 Ex 0.124139337 0.148678641 0.024539304 2 1: GGA AM05 0 4 Ec -0.017803650 -0.020796293 0.002992643 2 1: GGA PW86 0 1 Ex -1.410166466 -1.467825408 0.057658942 2 1: GGA PW86 0 2 Ex -1.463936433 -1.406277491 0.057658942 2 1: GGA PW86 0 3 Ex -0.186275835 -0.174553537 0.011722299 2 1: GGA PW86 0 4 Ex 0.056863743 0.122524935 0.065661192 2 1: GGA B88 0 1 Ex -1.293173690 -1.377153450 0.083979760 2 1: GGA B88 0 2 Ex -1.380214616 -1.296234856 0.083979760 2 1: GGA B88 0 3 Ex -0.301536752 -0.287787227 0.013749524 2 1: GGA B88 0 4 Ex 0.092049021 0.176795451 0.084746430 2 1: GGA C09 0 1 Ex -1.629331209 -1.647524236 0.018193027 2 1: GGA C09 0 2 Ex -1.641380366 -1.623187338 0.018193028 2 1: GGA C09 0 3 Ex -0.041742014 -0.037621579 0.004120434 2 1: GGA C09 0 4 Ex 0.012742432 0.034841875 0.022099443 2 1: GGA BH 0 1 Ex -1.439604965 -1.470127206 0.030522242 2 1: GGA BH 0 2 Ex -1.497109477 -1.466587234 0.030522243 2 1: GGA BH 0 3 Ex -0.199213458 -0.193869759 0.005343699 2 1: GGA BH 0 4 Ex 0.060813164 0.092749021 0.031935857 2 1: 1: iSpin dens gradDens 1: 1 0.000527294 0.002264898 0.000139149 -0.005221197 1: 2 0.000562678 -0.003700873 -0.001972534 0.003400039 1: 3 0.000014743 -0.000607489 0.000282628 0.003930093 1: 4 -0.000027833 -0.000171194 0.001079980 -0.000619729 1: GGA PW91 0 1 Ex -0.107650222 -0.673287918 0.565637697 2 1: GGA PW91 0 2 Ex -0.142084623 0.423553069 0.565637692 2 1: GGA PW91 0 3 Ex -0.014347705 0.281850899 0.296198604 2 1: GGA PW91 0 4 Ex 0.027085748 0.543536985 0.516451238 2 1: GGA PBE 0 1 Ex -0.176827302 -0.155426232 0.021401070 2 1: GGA PBE 0 2 Ex -0.179378683 -0.200779768 0.021401084 2 1: GGA PBE 0 3 Ex -0.001063078 -0.012113213 0.011050134 2 1: GGA PBE 0 4 Ex 0.002006890 -0.017450181 0.019457071 2 1: GGA revPBE 0 1 Ex -0.215677183 -0.165561580 0.050115603 2 1: GGA revPBE 0 2 Ex -0.217339486 -0.267455106 0.050115620 2 1: GGA revPBE 0 3 Ex -0.000692628 -0.026616994 0.025924366 2 1: GGA revPBE 0 4 Ex 0.001307551 -0.044281147 0.045588698 2 1: GGA LYP 0 1 Ex -0.142105246 1.851259438 1.993364685 2 1: GGA LYP 0 1 Ec -0.072177977 -0.519469885 0.447291908 2 1: GGA LYP 0 2 Ex -0.137338067 -2.130702752 1.993364685 2 1: GGA LYP 0 2 Ec -0.043658415 0.403633493 0.447291908 2 1: GGA LYP 0 3 Ex 0.001986330 -1.182555753 1.184542083 2 1: GGA LYP 0 3 Ec 0.011883182 0.352550266 0.340667084 2 1: GGA LYP 0 4 Ex -0.003749814 -1.898311498 1.894561683 2 1: GGA LYP 0 4 Ec -0.022433196 0.442346488 0.464779684 2 1: GGA WC 0 1 Ex -0.175583709 -0.149731941 0.025851768 2 1: GGA WC 0 2 Ex -0.178001567 -0.203853348 0.025851782 2 1: GGA WC 0 3 Ex -0.001007443 -0.014588483 0.013581040 2 1: GGA WC 0 4 Ex 0.001901862 -0.021724975 0.023626837 2 1: GGA PBEJsJrLO 0 1 Ex -0.175133968 -0.144689776 0.030444191 2 1: GGA PBEJsJrLO 0 2 Ex -0.177106531 -0.207550736 0.030444205 2 1: GGA PBEJsJrLO 0 3 Ex -0.000821904 -0.016565284 0.015743380 2 1: GGA PBEJsJrLO 0 4 Ex 0.001551598 -0.026139860 0.027691458 2 1: GGA PBEJsJrHEG 0 1 Ex -0.152819201 -0.138183627 0.014635574 2 1: GGA PBEJsJrHEG 0 2 Ex -0.155262618 -0.169898204 0.014635586 2 1: GGA PBEJsJrHEG 0 3 Ex -0.001018093 -0.008574895 0.007556802 2 1: GGA PBEJsJrHEG 0 4 Ex 0.001921967 -0.011384120 0.013306086 2 1: GGA PBEGcGxLO 0 1 Ex -0.173930951 -0.137132180 0.036798771 2 1: GGA PBEGcGxLO 0 2 Ex -0.175502921 -0.212301706 0.036798785 2 1: GGA PBEGcGxLO 0 3 Ex -0.000654989 -0.019705334 0.019050344 2 1: GGA PBEGcGxLO 0 4 Ex 0.001236496 -0.032246031 0.033482527 2 1: GGA PBEGcGxHEG 0 1 Ex -0.152234892 -0.134468662 0.017766230 2 1: GGA PBEGcGxHEG 0 2 Ex -0.154477029 -0.172243271 0.017766242 2 1: GGA PBEGcGxHEG 0 3 Ex -0.000934226 -0.010114470 0.009180244 2 1: GGA PBEGcGxHEG 0 4 Ex 0.001763642 -0.014392423 0.016156065 2 1: GGA PBESOL 0 1 Ex -0.173930951 -0.137132180 0.036798771 2 1: GGA PBESOL 0 2 Ex -0.175502921 -0.212301706 0.036798785 2 1: GGA PBESOL 0 3 Ex -0.000654989 -0.019705334 0.019050344 2 1: GGA PBESOL 0 4 Ex 0.001236496 -0.032246031 0.033482527 2 1: GGA AM05 0 1 Ex -0.117099476 1.206446632 1.323546108 2 1: GGA AM05 0 1 Ec -0.025059137 -0.025228352 0.000169215 2 1: GGA AM05 0 2 Ex -0.113223730 -1.436769838 1.323546108 2 1: GGA AM05 0 2 Ec -0.024116650 -0.023947434 0.000169215 2 1: GGA AM05 0 3 Ex 0.001614898 -0.783307875 0.784922773 2 1: GGA AM05 0 3 Ec 0.000392704 0.000480390 0.000087686 2 1: GGA AM05 0 4 Ex -0.003048622 -1.260152522 1.257103900 2 1: GGA AM05 0 4 Ec -0.000741351 -0.000587340 0.000154011 2 1: GGA PW86 0 1 Ex -0.171632614 0.464183079 0.635815693 2 1: GGA PW86 0 2 Ex -0.168034075 -0.803849787 0.635815712 2 1: GGA PW86 0 3 Ex 0.001499395 -0.369945632 0.371445028 2 1: GGA PW86 0 4 Ex -0.002830574 -0.603749849 0.600919274 2 1: GGA B88 0 1 Ex -0.142104581 1.851252094 1.993356675 2 1: GGA B88 0 2 Ex -0.137337457 -2.130694160 1.993356703 2 1: GGA B88 0 3 Ex 0.001986307 -1.182551639 1.184537946 2 1: GGA B88 0 4 Ex -0.003749771 -1.898304029 1.894554258 2 1: GGA C09 0 1 Ex -0.217870698 -0.144140976 0.073729722 2 1: GGA C09 0 2 Ex -0.214145225 -0.287874965 0.073729739 2 1: GGA C09 0 3 Ex 0.001552284 -0.031204069 0.032756354 2 1: GGA C09 0 4 Ex -0.002930419 -0.067148558 0.064218140 2 1: GGA BH 0 1 Ex -0.173614213 0.438169469 0.611783683 2 1: GGA BH 0 2 Ex -0.170624940 -0.782408642 0.611783701 2 1: GGA BH 0 3 Ex 0.001245534 -0.356537750 0.357783284 2 1: GGA BH 0 4 Ex -0.002351332 -0.580757711 0.578406379 2 1: 1: iSpin dens gradDens 1: 1 0.000513642 0.003800180 -0.004277218 -0.002234047 1: 2 0.000388079 0.004237107 -0.002583682 -0.001725418 1: 3 0.000151681 -0.002753423 0.003309407 0.001077649 1: 4 -0.000025441 -0.003453260 -0.003198617 -0.002429340 1: GGA PW91 0 1 Ex -0.163069130 -0.115413939 0.047655191 2 1: GGA PW91 0 2 Ex -0.075974421 -0.123629590 0.047655169 2 1: GGA PW91 0 3 Ex -0.105211137 -0.144371761 0.039160624 2 1: GGA PW91 0 4 Ex 0.017646636 -0.098232567 0.115879203 2 1: GGA PBE 0 1 Ex -0.157215237 -0.169510166 0.012294930 2 1: GGA PBE 0 2 Ex -0.151655997 -0.139361043 0.012294954 2 1: GGA PBE 0 3 Ex -0.006715608 0.003351134 0.010066742 2 1: GGA PBE 0 4 Ex 0.001126382 0.030804465 0.029678084 2 1: GGA RPBE 0 1 Ex -0.176364381 -0.177013680 0.000649299 2 1: GGA RPBE 0 2 Ex -0.160393128 -0.159743803 0.000649325 2 1: GGA RPBE 0 3 Ex -0.019293407 -0.018762107 0.000531300 2 1: GGA RPBE 0 4 Ex 0.003236005 0.004801171 0.001565166 2 1: GGA revPBE 0 1 Ex -0.177530238 -0.203400427 0.025870188 2 1: GGA revPBE 0 2 Ex -0.180444051 -0.154573833 0.025870218 2 1: GGA revPBE 0 3 Ex 0.003519910 0.024703565 0.021183655 2 1: GGA revPBE 0 4 Ex -0.000590380 0.061867647 0.062458028 2 1: GGA LYP 0 1 Ex -0.141830284 -0.109962559 0.031867724 2 1: GGA LYP 0 1 Ec -0.641289924 -1.015982992 0.374693068 2 1: GGA LYP 0 2 Ex -0.185701753 -0.217569478 0.031867724 2 1: GGA LYP 0 2 Ec -1.293490443 -0.918797374 0.374693069 2 1: GGA LYP 0 3 Ex 0.052997102 0.080356427 0.027359325 2 1: GGA LYP 0 3 Ec 0.787863686 0.948289305 0.160425619 2 1: GGA LYP 0 4 Ex -0.008888988 0.232871580 0.241760569 2 1: GGA LYP 0 4 Ec -0.132145171 -0.100316446 0.031828725 2 1: GGA WC 0 1 Ex -0.155667063 -0.168649205 0.012982142 2 1: GGA WC 0 2 Ex -0.150891076 -0.137908909 0.012982167 2 1: GGA WC 0 3 Ex -0.005769432 0.004864180 0.010633612 2 1: GGA WC 0 4 Ex 0.000967683 0.032329643 0.031361960 2 1: GGA PBEJsJrLO 0 1 Ex -0.150684906 -0.166694218 0.016009312 2 1: GGA PBEJsJrLO 0 2 Ex -0.148666411 -0.132657075 0.016009337 2 1: GGA PBEJsJrLO 0 3 Ex -0.002438358 0.010670565 0.013108923 2 1: GGA PBEJsJrLO 0 4 Ex 0.000408976 0.039058730 0.038649754 2 1: GGA PBEJsJrHEG 0 1 Ex -0.138749439 -0.147164585 0.008415146 2 1: GGA PBEJsJrHEG 0 2 Ex -0.132065581 -0.123650414 0.008415167 2 1: GGA PBEJsJrHEG 0 3 Ex -0.008074157 -0.001184074 0.006890083 2 1: GGA PBEJsJrHEG 0 4 Ex 0.001354246 0.021667077 0.020312832 2 1: GGA PBEGcGxLO 0 1 Ex -0.146624060 -0.164830520 0.018206461 2 1: GGA PBEGcGxLO 0 2 Ex -0.146803032 -0.128596548 0.018206485 2 1: GGA PBEGcGxLO 0 3 Ex 0.000216201 0.015125039 0.014908839 2 1: GGA PBEGcGxLO 0 4 Ex -0.000036262 0.043922786 0.043959049 2 1: GGA PBEGcGxHEG 0 1 Ex -0.136404921 -0.146171783 0.009766862 2 1: GGA PBEGcGxHEG 0 2 Ex -0.130992932 -0.121226049 0.009766884 2 1: GGA PBEGcGxHEG 0 3 Ex -0.006537727 0.001459387 0.007997114 2 1: GGA PBEGcGxHEG 0 4 Ex 0.001096546 0.024673930 0.023577384 2 1: GGA PBESOL 0 1 Ex -0.146624060 -0.164830520 0.018206461 2 1: GGA PBESOL 0 2 Ex -0.146803032 -0.128596548 0.018206485 2 1: GGA PBESOL 0 3 Ex 0.000216201 0.015125039 0.014908839 2 1: GGA PBESOL 0 4 Ex -0.000036262 0.043922786 0.043959049 2 1: GGA AM05 0 1 Ex -0.120699354 -0.106791946 0.013907408 2 1: GGA AM05 0 1 Ec -0.022627905 -0.022522810 0.000105095 2 1: GGA AM05 0 2 Ex -0.157614570 -0.171521978 0.013907408 2 1: GGA AM05 0 2 Ec -0.026607684 -0.026712779 0.000105095 2 1: GGA AM05 0 3 Ex 0.044593891 0.066031397 0.021437507 2 1: GGA AM05 0 3 Ec 0.004807607 0.004721557 0.000086050 2 1: GGA AM05 0 4 Ex -0.007479552 0.154653064 0.162132616 2 1: GGA AM05 0 4 Ec -0.000806360 -0.001060052 0.000253691 2 1: GGA PW86 0 1 Ex -0.168746990 -0.187955051 0.019208061 2 1: GGA PW86 0 2 Ex -0.205303942 -0.186095853 0.019208089 2 1: GGA PW86 0 3 Ex 0.044161103 0.068865057 0.024703953 2 1: GGA PW86 0 4 Ex -0.007406962 0.092479773 0.099886735 2 1: GGA B88 0 1 Ex -0.141829658 -0.109961824 0.031867834 2 1: GGA B88 0 2 Ex -0.185700659 -0.217568453 0.031867794 2 1: GGA B88 0 3 Ex 0.052996536 0.080355700 0.027359164 2 1: GGA B88 0 4 Ex -0.008888893 0.232870211 0.241759105 2 1: GGA C09 0 1 Ex -0.161946352 -0.204317892 0.042371541 2 1: GGA C09 0 2 Ex -0.173629459 -0.131257889 0.042371570 2 1: GGA C09 0 3 Ex 0.014113291 0.048783586 0.034670294 2 1: GGA C09 0 4 Ex -0.002367165 0.099778560 0.102145725 2 1: GGA BH 0 1 Ex -0.170929589 -0.188816396 0.017886807 2 1: GGA BH 0 2 Ex -0.204840506 -0.186953670 0.017886836 2 1: GGA BH 0 3 Ex 0.040964673 0.064446502 0.023481830 2 1: GGA BH 0 4 Ex -0.006870838 0.088989980 0.095860818 2 1: 1: iSpin dens gradDens 1: 1 0.072390028 -0.067006449 0.105711264 -0.487549239 1: 2 0.107765372 0.101911397 -0.868462912 0.839164701 1: 3 0.019589564 0.463424103 0.581185294 -0.600024703 1: 4 0.040857116 0.622293885 -0.073121312 0.494352647 1: GGA PW91 0 1 Ex -0.915985810 -0.768119716 0.147866094 2 1: GGA PW91 0 2 Ex -0.754539001 -0.902405105 0.147866104 2 1: GGA PW91 0 3 Ex 0.089403303 0.284383975 0.194980672 2 1: GGA PW91 0 4 Ex 0.186464645 0.156991706 0.029472939 2 1: GGA PBE 0 1 Ex -0.689171597 -0.602391780 0.086779817 2 1: GGA PBE 0 2 Ex -0.659504989 -0.746284818 0.086779829 2 1: GGA PBE 0 3 Ex 0.016428276 0.155998785 0.139570508 2 1: GGA PBE 0 4 Ex 0.034263753 0.004912872 0.029350881 2 1: GGA RPBE 0 1 Ex -0.711440744 -0.578998250 0.132442494 2 1: GGA RPBE 0 2 Ex -0.639435011 -0.771877517 0.132442507 2 1: GGA RPBE 0 3 Ex 0.039874126 0.248953052 0.209078926 2 1: GGA RPBE 0 4 Ex 0.083163759 0.040254086 0.042909673 2 1: GGA revPBE 0 1 Ex -0.745751752 -0.622107815 0.123643937 2 1: GGA revPBE 0 2 Ex -0.650739248 -0.774383199 0.123643951 2 1: GGA revPBE 0 3 Ex 0.052614429 0.253596418 0.200981989 2 1: GGA revPBE 0 4 Ex 0.109735665 0.066899161 0.042836504 2 1: GGA LYP 0 1 Ex -0.506882605 -0.452416079 0.054466526 2 1: GGA LYP 0 1 Ec -0.048034902 0.114882663 0.162917565 2 1: GGA LYP 0 2 Ex -0.537577323 -0.592043850 0.054466527 2 1: GGA LYP 0 2 Ec -0.055156209 -0.218073774 0.162917565 2 1: GGA LYP 0 3 Ex -0.016997606 0.121271847 0.138269453 2 1: GGA LYP 0 3 Ec -0.003943518 0.209895288 0.213838806 2 1: GGA LYP 0 4 Ex -0.035451179 -0.078167171 0.042715992 2 1: GGA LYP 0 4 Ec -0.008224826 -0.040223573 0.031998747 2 1: GGA WC 0 1 Ex -0.667975463 -0.577957556 0.090017907 2 1: GGA WC 0 2 Ex -0.619934972 -0.709952891 0.090017919 2 1: GGA WC 0 3 Ex 0.026603056 0.171353761 0.144750705 2 1: GGA WC 0 4 Ex 0.055484857 0.025052070 0.030432786 2 1: GGA PBEJsJrLO 0 1 Ex -0.662238085 -0.580841719 0.081396365 2 1: GGA PBEJsJrLO 0 2 Ex -0.628122691 -0.709519068 0.081396377 2 1: GGA PBEJsJrLO 0 3 Ex 0.018891850 0.150931588 0.132039739 2 1: GGA PBEJsJrLO 0 4 Ex 0.039401923 0.011331205 0.028070718 2 1: GGA PBEJsJrHEG 0 1 Ex -0.629153243 -0.569556341 0.059596901 2 1: GGA PBEJsJrHEG 0 2 Ex -0.633111321 -0.692708233 0.059596912 2 1: GGA PBEJsJrHEG 0 3 Ex -0.002191838 0.093652705 0.095844543 2 1: GGA PBEJsJrHEG 0 4 Ex -0.004571423 -0.024725129 0.020153705 2 1: GGA PBEGcGxLO 0 1 Ex -0.647994359 -0.571931357 0.076063002 2 1: GGA PBEGcGxLO 0 2 Ex -0.615331897 -0.691394911 0.076063013 2 1: GGA PBEGcGxLO 0 3 Ex 0.018087269 0.142347133 0.124259863 2 1: GGA PBEGcGxLO 0 4 Ex 0.037723844 0.011074410 0.026649434 2 1: GGA PBEGcGxHEG 0 1 Ex -0.618891835 -0.560771052 0.058120784 2 1: GGA PBEGcGxHEG 0 2 Ex -0.620355704 -0.678476498 0.058120794 2 1: GGA PBEGcGxHEG 0 3 Ex -0.000810637 0.093044810 0.093855446 2 1: GGA PBEGcGxHEG 0 4 Ex -0.001690710 -0.021529746 0.019839036 2 1: GGA PBESOL 0 1 Ex -0.647994359 -0.571931357 0.076063002 2 1: GGA PBESOL 0 2 Ex -0.615331897 -0.691394911 0.076063013 2 1: GGA PBESOL 0 3 Ex 0.018087269 0.142347133 0.124259863 2 1: GGA PBESOL 0 4 Ex 0.037723844 0.011074410 0.026649434 2 1: GGA AM05 0 1 Ex -0.444802181 -0.418741293 0.026060888 2 1: GGA AM05 0 1 Ec -0.066123378 -0.066892926 0.000769548 2 1: GGA AM05 0 2 Ex -0.495081983 -0.521142871 0.026060888 2 1: GGA AM05 0 2 Ec -0.053133464 -0.052363916 0.000769548 2 1: GGA AM05 0 3 Ex -0.027843105 0.048584822 0.076427927 2 1: GGA AM05 0 3 Ec 0.007193337 0.005967859 0.001225478 2 1: GGA AM05 0 4 Ex -0.058071172 -0.083433543 0.025362371 2 1: GGA AM05 0 4 Ec 0.015002834 0.015257259 0.000254425 2 1: GGA PW86 0 1 Ex -0.631278205 -0.572076758 0.059201447 2 1: GGA PW86 0 2 Ex -0.648670734 -0.707872194 0.059201460 2 1: GGA PW86 0 3 Ex -0.009631343 0.103720650 0.113351993 2 1: GGA PW86 0 4 Ex -0.020087679 -0.048806795 0.028719115 2 1: GGA B88 0 1 Ex -0.506789042 -0.452335152 0.054453890 2 1: GGA B88 0 2 Ex -0.537455658 -0.591909565 0.054453907 2 1: GGA B88 0 3 Ex -0.016982044 0.121264093 0.138246136 2 1: GGA B88 0 4 Ex -0.035418722 -0.078129002 0.042710280 2 1: GGA C09 0 1 Ex -0.769564736 -0.662908984 0.106655753 2 1: GGA C09 0 2 Ex -0.629518847 -0.736174613 0.106655766 2 1: GGA C09 0 3 Ex 0.077552260 0.248129948 0.170577688 2 1: GGA C09 0 4 Ex 0.161747433 0.126134287 0.035613146 2 1: GGA BH 0 1 Ex -0.570628414 -0.451586545 0.119041869 2 1: GGA BH 0 2 Ex -0.500417443 -0.619459325 0.119041882 2 1: GGA BH 0 3 Ex 0.038880252 0.245848124 0.206967872 2 1: GGA BH 0 4 Ex 0.081090880 0.033392047 0.047698833 2 1: 1: iSpin dens gradDens 1: 1 0.005828732 -0.006650752 -0.045899899 0.008627072 1: 2 0.004679634 -0.031847928 -0.007654572 0.002692178 1: 3 -0.000614422 -0.043733914 -0.014425098 0.049710435 1: 4 -0.005128123 0.046867739 -0.028782108 0.044083317 1: GGA PW91 0 1 Ex -0.269252089 -0.277370877 0.008118788 2 1: GGA PW91 0 2 Ex -0.215641707 -0.207522892 0.008118815 2 1: GGA PW91 0 3 Ex 0.028665403 0.034118579 0.005453177 2 1: GGA PW91 0 4 Ex 0.239248931 0.237685938 0.001562993 2 1: GGA PBE 0 1 Ex -0.253083308 -0.240563922 0.012519386 2 1: GGA PBE 0 2 Ex -0.219895443 -0.232414801 0.012519358 2 1: GGA PBE 0 3 Ex 0.017745509 0.009336470 0.008409039 2 1: GGA PBE 0 4 Ex 0.148108648 0.150518823 0.002410175 2 1: GGA RPBE 0 1 Ex -0.297830313 -0.293910685 0.003919628 2 1: GGA RPBE 0 2 Ex -0.255732927 -0.259652526 0.003919598 2 1: GGA RPBE 0 3 Ex 0.022509418 0.019876648 0.002632770 2 1: GGA RPBE 0 4 Ex 0.187869479 0.188624067 0.000754588 2 1: GGA revPBE 0 1 Ex -0.268224869 -0.243313783 0.024911087 2 1: GGA revPBE 0 2 Ex -0.236227634 -0.261138689 0.024911055 2 1: GGA revPBE 0 3 Ex 0.017108880 0.000376596 0.016732284 2 1: GGA revPBE 0 4 Ex 0.142795181 0.147590950 0.004795769 2 1: GGA LYP 0 1 Ex -1.262737235 -1.170755375 0.091981860 2 1: GGA LYP 0 1 Ec -0.210814784 -0.138985181 0.071829603 2 1: GGA LYP 0 2 Ex -1.512403399 -1.604385260 0.091981861 2 1: GGA LYP 0 2 Ec -0.200786259 -0.272615862 0.071829603 2 1: GGA LYP 0 3 Ex -0.133496177 -0.140163486 0.006667309 2 1: GGA LYP 0 3 Ec 0.005362240 -0.383754620 0.389116860 2 1: GGA LYP 0 4 Ex -1.114193936 -1.103089553 0.011104384 2 1: GGA LYP 0 4 Ec 0.044754653 0.099424062 0.054669409 2 1: GGA WC 0 1 Ex -0.245437607 -0.231042773 0.014394834 2 1: GGA WC 0 2 Ex -0.213772066 -0.228166872 0.014394807 2 1: GGA WC 0 3 Ex 0.016931524 0.007262787 0.009668737 2 1: GGA WC 0 4 Ex 0.141314921 0.144086148 0.002771228 2 1: GGA PBEJsJrLO 0 1 Ex -0.237069065 -0.221508576 0.015560489 2 1: GGA PBEJsJrLO 0 2 Ex -0.207069775 -0.222630238 0.015560462 2 1: GGA PBEJsJrLO 0 3 Ex 0.016040581 0.005588900 0.010451681 2 1: GGA PBEJsJrLO 0 4 Ex 0.133878879 0.136874513 0.002995634 2 1: GGA PBEJsJrHEG 0 1 Ex -0.227758077 -0.219185420 0.008572657 2 1: GGA PBEJsJrHEG 0 2 Ex -0.197209574 -0.205782207 0.008572633 2 1: GGA PBEJsJrHEG 0 3 Ex 0.016334245 0.010576144 0.005758102 2 1: GGA PBEJsJrHEG 0 4 Ex 0.136329875 0.137980244 0.001650369 2 1: GGA PBEGcGxLO 0 1 Ex -0.227790156 -0.210621711 0.017168445 2 1: GGA PBEGcGxLO 0 2 Ex -0.199638378 -0.216806797 0.017168419 2 1: GGA PBEGcGxLO 0 3 Ex 0.015052719 0.003521009 0.011531710 2 1: GGA PBEGcGxLO 0 4 Ex 0.125633924 0.128939115 0.003305191 2 1: GGA PBEGcGxHEG 0 1 Ex -0.221888616 -0.212175065 0.009713551 2 1: GGA PBEGcGxHEG 0 2 Ex -0.192508774 -0.202222301 0.009713527 2 1: GGA PBEGcGxHEG 0 3 Ex 0.015709364 0.009184949 0.006524415 2 1: GGA PBEGcGxHEG 0 4 Ex 0.131114450 0.132984458 0.001870008 2 1: GGA PBESOL 0 1 Ex -0.227790156 -0.210621711 0.017168445 2 1: GGA PBESOL 0 2 Ex -0.199638378 -0.216806797 0.017168419 2 1: GGA PBESOL 0 3 Ex 0.015052719 0.003521009 0.011531710 2 1: GGA PBESOL 0 4 Ex 0.125633924 0.128939115 0.003305191 2 1: GGA AM05 0 1 Ex -0.968367197 -0.911913985 0.056453212 2 1: GGA AM05 0 1 Ec -0.058223443 -0.058265866 0.000042422 2 1: GGA AM05 0 2 Ex -1.153244027 -1.209697240 0.056453213 2 1: GGA AM05 0 2 Ec -0.067834059 -0.067791637 0.000042422 2 1: GGA AM05 0 3 Ex -0.098853403 -0.108447496 0.009594093 2 1: GGA AM05 0 3 Ec -0.005138784 -0.005110290 0.000028494 2 1: GGA AM05 0 4 Ex -0.825056304 -0.817581841 0.007474463 2 1: GGA AM05 0 4 Ec -0.042889631 -0.042897798 0.000008167 2 1: GGA PW86 0 1 Ex -0.523866574 -0.495845356 0.028021218 2 1: GGA PW86 0 2 Ex -0.569868807 -0.597889996 0.028021189 2 1: GGA PW86 0 3 Ex -0.024597335 -0.042317038 0.017719703 2 1: GGA PW86 0 4 Ex -0.205295776 -0.200033243 0.005262533 2 1: GGA B88 0 1 Ex -1.262724557 -1.170744238 0.091980319 2 1: GGA B88 0 2 Ex -1.512390643 -1.604370915 0.091980272 2 1: GGA B88 0 3 Ex -0.133496135 -0.140162390 0.006666255 2 1: GGA B88 0 4 Ex -1.114193586 -1.103089498 0.011104087 2 1: GGA C09 0 1 Ex -0.203331792 -0.158396493 0.044935300 2 1: GGA C09 0 2 Ex -0.184255353 -0.229190622 0.044935269 2 1: GGA C09 0 3 Ex 0.010200148 -0.019981968 0.030182115 2 1: GGA C09 0 4 Ex 0.085133094 0.093783835 0.008650740 2 1: GGA BH 0 1 Ex -0.524964364 -0.497754174 0.027210190 2 1: GGA BH 0 2 Ex -0.568712123 -0.595922284 0.027210161 2 1: GGA BH 0 3 Ex -0.023391870 -0.040581746 0.017189876 2 1: GGA BH 0 4 Ex -0.195234656 -0.190126471 0.005108185 2 1: 1: iSpin dens gradDens 1: 1 0.453619175 -5.668613105 0.544304163 0.862539965 1: 2 0.704380476 -1.386077052 -2.476488124 -2.910772060 1: 3 -0.075928953 5.722834402 -3.355728104 -5.243557024 1: 4 -0.466471055 -2.779284165 -4.782823550 5.076855765 1: GGA PW91 0 1 Ex -0.543752639 -0.578538026 0.034785388 2 1: GGA PW91 0 2 Ex -0.801717663 -0.766932273 0.034785390 2 1: GGA PW91 0 3 Ex 0.078110196 0.012916755 0.065193441 2 1: GGA PW91 0 4 Ex 0.479871562 0.499833120 0.019961558 2 1: GGA PBE 0 1 Ex -1.057863354 -1.094297302 0.036433949 2 1: GGA PBE 0 2 Ex -1.099931156 -1.063497204 0.036433952 2 1: GGA PBE 0 3 Ex 0.012737867 -0.059256930 0.071994798 2 1: GGA PBE 0 4 Ex 0.078255345 0.099767093 0.021511748 2 1: GGA RPBE 0 1 Ex -1.050990470 -1.093160077 0.042169607 2 1: GGA RPBE 0 2 Ex -1.084070239 -1.041900629 0.042169610 2 1: GGA RPBE 0 3 Ex 0.010016347 -0.073170482 0.083186830 2 1: GGA RPBE 0 4 Ex 0.061535632 0.086410804 0.024875172 2 1: GGA revPBE 0 1 Ex -1.198771464 -1.239364016 0.040592552 2 1: GGA revPBE 0 2 Ex -1.174805944 -1.134213388 0.040592555 2 1: GGA revPBE 0 3 Ex -0.007256610 -0.087624806 0.080368196 2 1: GGA revPBE 0 4 Ex -0.044581127 -0.020588642 0.023992486 2 1: GGA LYP 0 1 Ex -1.071547635 -1.117736259 0.046188624 2 1: GGA LYP 0 1 Ec -0.313853243 -0.333012082 0.019158839 2 1: GGA LYP 0 2 Ex -1.112638129 -1.066449505 0.046188625 2 1: GGA LYP 0 2 Ec -0.232770453 -0.213611614 0.019158839 2 1: GGA LYP 0 3 Ex 0.012441945 -0.169278361 0.181720306 2 1: GGA LYP 0 3 Ec -0.024551362 0.011393058 0.035944420 2 1: GGA LYP 0 4 Ex 0.076437339 0.118431354 0.041994015 2 1: GGA LYP 0 4 Ec -0.150831785 -0.151532953 0.000701168 2 1: GGA WC 0 1 Ex -1.072346026 -1.099013303 0.026667277 2 1: GGA WC 0 2 Ex -1.126786913 -1.100119633 0.026667280 2 1: GGA WC 0 3 Ex 0.016484360 -0.036308491 0.052792851 2 1: GGA WC 0 4 Ex 0.101271999 0.117033047 0.015761048 2 1: GGA PBEJsJrLO 0 1 Ex -1.063767456 -1.091372149 0.027604693 2 1: GGA PBEJsJrLO 0 2 Ex -1.111799911 -1.084195215 0.027604696 2 1: GGA PBEJsJrLO 0 3 Ex 0.014543927 -0.040088108 0.054632035 2 1: GGA PBEJsJrLO 0 4 Ex 0.089350908 0.105663289 0.016312381 2 1: GGA PBEJsJrHEG 0 1 Ex -0.983386570 -1.008473350 0.025086779 2 1: GGA PBEJsJrHEG 0 2 Ex -1.069380369 -1.044293587 0.025086782 2 1: GGA PBEJsJrHEG 0 3 Ex 0.026038384 -0.023533397 0.049571782 2 1: GGA PBEJsJrHEG 0 4 Ex 0.159967339 0.174779267 0.014811928 2 1: GGA PBEGcGxLO 0 1 Ex -1.066658168 -1.090099051 0.023440882 2 1: GGA PBEGcGxLO 0 2 Ex -1.118052047 -1.094611163 0.023440885 2 1: GGA PBEGcGxLO 0 3 Ex 0.015561745 -0.030895771 0.046457516 2 1: GGA PBEGcGxLO 0 4 Ex 0.095603895 0.109466511 0.013862617 2 1: GGA PBEGcGxHEG 0 1 Ex -0.985624273 -1.007260260 0.021635987 2 1: GGA PBEGcGxHEG 0 2 Ex -1.073811141 -1.052175152 0.021635989 2 1: GGA PBEGcGxHEG 0 3 Ex 0.026702432 -0.016080771 0.042783203 2 1: GGA PBEGcGxHEG 0 4 Ex 0.164046930 0.176826337 0.012779407 2 1: GGA PBESOL 0 1 Ex -1.066658168 -1.090099051 0.023440882 2 1: GGA PBESOL 0 2 Ex -1.118052047 -1.094611163 0.023440885 2 1: GGA PBESOL 0 3 Ex 0.015561745 -0.030895771 0.046457516 2 1: GGA PBESOL 0 4 Ex 0.095603895 0.109466511 0.013862617 2 1: GGA AM05 0 1 Ex -0.980491534 -0.997255740 0.016764206 2 1: GGA AM05 0 1 Ec -0.113488088 -0.112633036 0.000855052 2 1: GGA AM05 0 2 Ex -1.076989137 -1.060224931 0.016764206 2 1: GGA AM05 0 2 Ec -0.086658061 -0.087513113 0.000855052 2 1: GGA AM05 0 3 Ex 0.029218871 -0.062082368 0.091301239 2 1: GGA AM05 0 3 Ec -0.008123964 -0.006436873 0.001687091 2 1: GGA AM05 0 4 Ex 0.179506720 0.198874084 0.019367364 2 1: GGA AM05 0 4 Ec -0.049909738 -0.050414177 0.000504439 2 1: GGA PW86 0 1 Ex -1.153882449 -1.201098507 0.047216057 2 1: GGA PW86 0 2 Ex -1.145843034 -1.098626973 0.047216060 2 1: GGA PW86 0 3 Ex -0.002434285 -0.117775649 0.115341364 2 1: GGA PW86 0 4 Ex -0.014955078 0.016510404 0.031465481 2 1: GGA B88 0 1 Ex -1.070948205 -1.117115903 0.046167698 2 1: GGA B88 0 2 Ex -1.111849721 -1.065682019 0.046167702 2 1: GGA B88 0 3 Ex 0.012384723 -0.169284369 0.181669092 2 1: GGA B88 0 4 Ex 0.076085797 0.118065873 0.041980076 2 1: GGA C09 0 1 Ex -1.229609165 -1.249629219 0.020020054 2 1: GGA C09 0 2 Ex -1.216769695 -1.196749639 0.020020057 2 1: GGA C09 0 3 Ex -0.003887711 -0.043380696 0.039492985 2 1: GGA C09 0 4 Ex -0.023884231 -0.012074721 0.011809510 2 1: GGA BH 0 1 Ex -1.173368711 -1.197153914 0.023785204 2 1: GGA BH 0 2 Ex -1.181004782 -1.157219575 0.023785207 2 1: GGA BH 0 3 Ex 0.002312155 -0.066287302 0.068599457 2 1: GGA BH 0 4 Ex 0.014204768 0.031764050 0.017559281 2 1: 1: iSpin dens gradDens 1: 1 0.376353318 -1.063186643 -4.611113539 0.845638578 1: 2 0.644395988 0.995279702 0.015298885 -0.016252449 1: 3 0.052220327 -1.802581303 0.693751194 -4.681504306 1: 4 -0.154745262 1.953957203 -5.034660607 -3.888737571 1: GGA PW91 0 1 Ex -1.665780435 -1.756686706 0.090906271 2 1: GGA PW91 0 2 Ex -1.177614483 -1.086708230 0.090906253 2 1: GGA PW91 0 3 Ex 0.095104954 0.225266448 0.130161494 2 1: GGA PW91 0 4 Ex -0.281825906 -0.159169778 0.122656128 2 1: GGA PBE 0 1 Ex -1.218515853 -1.380791947 0.162276094 2 1: GGA PBE 0 2 Ex -1.068651132 -0.906375056 0.162276076 2 1: GGA PBE 0 3 Ex 0.029196787 0.210566890 0.181370103 2 1: GGA PBE 0 4 Ex -0.086519268 0.115229486 0.201748754 2 1: GGA RPBE 0 1 Ex -1.397627318 -1.566263964 0.168636646 2 1: GGA RPBE 0 2 Ex -1.092867760 -0.924231132 0.168636628 2 1: GGA RPBE 0 3 Ex 0.059373546 0.254805171 0.195431625 2 1: GGA RPBE 0 4 Ex -0.175942500 0.036060183 0.212002683 2 1: GGA revPBE 0 1 Ex -1.294890969 -1.488472551 0.193581582 2 1: GGA revPBE 0 2 Ex -1.074332967 -0.880751405 0.193581562 2 1: GGA revPBE 0 3 Ex 0.042969319 0.252885459 0.209916140 2 1: GGA revPBE 0 4 Ex -0.127331614 0.111163249 0.238494863 2 1: GGA LYP 0 1 Ex -0.863844163 -1.119812533 0.255968370 2 1: GGA LYP 0 1 Ec -0.253251010 -0.231216198 0.022034813 2 1: GGA LYP 0 2 Ex -0.996344646 -0.740376275 0.255968370 2 1: GGA LYP 0 2 Ec -0.113415508 -0.135450320 0.022034813 2 1: GGA LYP 0 3 Ex -0.025813870 0.219727558 0.245541428 2 1: GGA LYP 0 3 Ec 0.027242885 0.027406344 0.000163458 2 1: GGA LYP 0 4 Ex 0.076494619 0.381043371 0.304548752 2 1: GGA LYP 0 4 Ec -0.080729242 -0.099757929 0.019028687 2 1: GGA WC 0 1 Ex -1.209330901 -1.335326543 0.125995642 2 1: GGA WC 0 2 Ex -1.093288063 -0.967292439 0.125995624 2 1: GGA WC 0 3 Ex 0.022607576 0.161364832 0.138757256 2 1: GGA WC 0 4 Ex -0.066993361 0.088953594 0.155946955 2 1: GGA PBEJsJrLO 0 1 Ex -1.159767487 -1.289668575 0.129901088 2 1: GGA PBEJsJrLO 0 2 Ex -1.069583293 -0.939682222 0.129901071 2 1: GGA PBEJsJrLO 0 3 Ex 0.017569770 0.159205929 0.141636159 2 1: GGA PBEJsJrLO 0 4 Ex -0.052064758 0.108236129 0.160300887 2 1: GGA PBEJsJrHEG 0 1 Ex -1.113167924 -1.224855984 0.111688060 2 1: GGA PBEJsJrHEG 0 2 Ex -1.066066288 -0.954378244 0.111688043 2 1: GGA PBEJsJrHEG 0 3 Ex 0.009176386 0.134033208 0.124856822 2 1: GGA PBEJsJrHEG 0 4 Ex -0.027192518 0.111672129 0.138864647 2 1: GGA PBEGcGxLO 0 1 Ex -1.123170186 -1.238615490 0.115445304 2 1: GGA PBEGcGxLO 0 2 Ex -1.068682229 -0.953236942 0.115445287 2 1: GGA PBEGcGxLO 0 3 Ex 0.010615396 0.134214133 0.123598738 2 1: GGA PBEGcGxLO 0 4 Ex -0.031456757 0.110237398 0.141694156 2 1: GGA PBEGcGxHEG 0 1 Ex -1.092090300 -1.190926644 0.098836344 2 1: GGA PBEGcGxHEG 0 2 Ex -1.066666302 -0.967829975 0.098836327 2 1: GGA PBEGcGxHEG 0 3 Ex 0.004953127 0.114105059 0.109151931 2 1: GGA PBEGcGxHEG 0 4 Ex -0.014677675 0.107756623 0.122434298 2 1: GGA PBESOL 0 1 Ex -1.123170186 -1.238615490 0.115445304 2 1: GGA PBESOL 0 2 Ex -1.068682229 -0.953236942 0.115445287 2 1: GGA PBESOL 0 3 Ex 0.010615396 0.134214133 0.123598738 2 1: GGA PBESOL 0 4 Ex -0.031456757 0.110237398 0.141694156 2 1: GGA AM05 0 1 Ex -0.774045081 -0.885458176 0.111413095 2 1: GGA AM05 0 1 Ec -0.082798175 -0.076898025 0.005900150 2 1: GGA AM05 0 2 Ex -1.008120349 -0.896707254 0.111413095 2 1: GGA AM05 0 2 Ec -0.068136885 -0.074037035 0.005900150 2 1: GGA AM05 0 3 Ex -0.045602766 0.048900587 0.094503353 2 1: GGA AM05 0 3 Ec 0.002856326 -0.003975501 0.006831827 2 1: GGA AM05 0 4 Ex 0.135135345 0.263518777 0.128383432 2 1: GGA AM05 0 4 Ec -0.008464194 -0.015879647 0.007415453 2 1: GGA PW86 0 1 Ex -1.066620130 -1.301644842 0.235024712 2 1: GGA PW86 0 2 Ex -1.009992828 -0.774968135 0.235024693 2 1: GGA PW86 0 3 Ex 0.011032185 0.261669442 0.250637257 2 1: GGA PW86 0 4 Ex -0.032691835 0.255437723 0.288129558 2 1: GGA B88 0 1 Ex -0.863366688 -1.119247290 0.255880602 2 1: GGA B88 0 2 Ex -0.995680782 -0.739800201 0.255880581 2 1: GGA B88 0 3 Ex -0.025777557 0.219674428 0.245451985 2 1: GGA B88 0 4 Ex 0.076387013 0.380829555 0.304442542 2 1: GGA C09 0 1 Ex -1.136146237 -1.267915024 0.131768787 2 1: GGA C09 0 2 Ex -1.076184699 -0.944415931 0.131768768 2 1: GGA C09 0 3 Ex 0.011681764 0.139540504 0.127858740 2 1: GGA C09 0 4 Ex -0.034616742 0.122652384 0.157269127 2 1: GGA BH 0 1 Ex -1.105824030 -1.234500979 0.128676949 2 1: GGA BH 0 2 Ex -1.066137590 -0.937460660 0.128676930 2 1: GGA BH 0 3 Ex 0.007731750 0.135726757 0.127995007 2 1: GGA BH 0 4 Ex -0.022911608 0.131725736 0.154637343 2 1: 1: iSpin dens gradDens 1: 1 0.522511616 3.348348518 -1.948929348 7.294121393 1: 2 1.451975989 -8.618380343 1.281225316 -5.697190800 1: 3 0.168447636 7.968499108 -1.664332427 9.140289364 1: 4 -0.121690566 -8.299458434 -5.002063811 1.266576824 1: GGA PW91 0 1 Ex -0.931258491 -0.804007936 0.127250555 2 1: GGA PW91 0 2 Ex -1.362544995 -1.489795538 0.127250542 2 1: GGA PW91 0 3 Ex -0.078162428 0.331774953 0.409937381 2 1: GGA PW91 0 4 Ex 0.056466391 0.137948100 0.081481709 2 1: GGA PBE 0 1 Ex -0.953146068 -0.836211977 0.116934091 2 1: GGA PBE 0 2 Ex -1.364472804 -1.481406882 0.116934079 2 1: GGA PBE 0 3 Ex -0.074545102 0.304705127 0.379250228 2 1: GGA PBE 0 4 Ex 0.053853149 0.132255034 0.078401885 2 1: GGA RPBE 0 1 Ex -0.864712493 -0.734551468 0.130161025 2 1: GGA RPBE 0 2 Ex -1.358884455 -1.489045467 0.130161012 2 1: GGA RPBE 0 3 Ex -0.089559214 0.374736147 0.464295361 2 1: GGA RPBE 0 4 Ex 0.064699700 0.210310325 0.145610625 2 1: GGA revPBE 0 1 Ex -0.863768077 -0.735477071 0.128291006 2 1: GGA revPBE 0 2 Ex -1.359294926 -1.487585919 0.128290993 2 1: GGA revPBE 0 3 Ex -0.089804761 0.364926893 0.454731654 2 1: GGA revPBE 0 4 Ex 0.064877089 0.204390893 0.139513804 2 1: GGA LYP 0 1 Ex -0.876247866 -0.743890909 0.132356956 2 1: GGA LYP 0 1 Ec -0.121279256 -0.102906103 0.018373153 2 1: GGA LYP 0 2 Ex -1.361264612 -1.493621569 0.132356957 2 1: GGA LYP 0 2 Ec -0.035817283 -0.054190436 0.018373153 2 1: GGA LYP 0 3 Ex -0.087900006 0.358734346 0.446634352 2 1: GGA LYP 0 3 Ec 0.015488348 0.037360693 0.021872345 2 1: GGA LYP 0 4 Ex 0.063501049 0.176278588 0.112777540 2 1: GGA LYP 0 4 Ec -0.011189150 -0.051079264 0.039890115 2 1: GGA WC 0 1 Ex -0.897072577 -0.788700804 0.108371773 2 1: GGA WC 0 2 Ex -1.365979036 -1.474350797 0.108371761 2 1: GGA WC 0 3 Ex -0.084980325 0.271980367 0.356960691 2 1: GGA WC 0 4 Ex 0.061391802 0.141639063 0.080247262 2 1: GGA PBEJsJrLO 0 1 Ex -0.912659716 -0.825376843 0.087282872 2 1: GGA PBEJsJrLO 0 2 Ex -1.371888845 -1.459171705 0.087282860 2 1: GGA PBEJsJrLO 0 3 Ex -0.083226494 0.222363018 0.305589512 2 1: GGA PBEJsJrLO 0 4 Ex 0.060124793 0.149800368 0.089675575 2 1: GGA PBEJsJrHEG 0 1 Ex -0.964864754 -0.884324303 0.080540451 2 1: GGA PBEJsJrHEG 0 2 Ex -1.374943001 -1.455483439 0.080540438 2 1: GGA PBEJsJrHEG 0 3 Ex -0.074318837 0.186662801 0.260981637 2 1: GGA PBEJsJrHEG 0 4 Ex 0.053689690 0.107366826 0.053677137 2 1: GGA PBEGcGxLO 0 1 Ex -0.901149359 -0.827021353 0.074128006 2 1: GGA PBEGcGxLO 0 2 Ex -1.375318817 -1.449446810 0.074127993 2 1: GGA PBEGcGxLO 0 3 Ex -0.085934143 0.183401279 0.269335421 2 1: GGA PBEGcGxLO 0 4 Ex 0.062080862 0.151810464 0.089729602 2 1: GGA PBEGcGxHEG 0 1 Ex -0.947280285 -0.878595496 0.068684789 2 1: GGA PBEGcGxHEG 0 2 Ex -1.377877435 -1.446562212 0.068684777 2 1: GGA PBEGcGxHEG 0 3 Ex -0.078037495 0.154342658 0.232380154 2 1: GGA PBEGcGxHEG 0 4 Ex 0.056376137 0.115738635 0.059362498 2 1: GGA PBESOL 0 1 Ex -0.901149359 -0.827021353 0.074128006 2 1: GGA PBESOL 0 2 Ex -1.375318817 -1.449446810 0.074127993 2 1: GGA PBESOL 0 3 Ex -0.085934143 0.183401279 0.269335421 2 1: GGA PBESOL 0 4 Ex 0.062080862 0.151810464 0.089729602 2 1: GGA AM05 0 1 Ex -0.848553718 -0.827630908 0.020922809 2 1: GGA AM05 0 1 Ec -0.107174657 -0.116444198 0.009269541 2 1: GGA AM05 0 2 Ex -1.390522842 -1.411445652 0.020922810 2 1: GGA AM05 0 2 Ec -0.069334428 -0.060064886 0.009269541 2 1: GGA AM05 0 3 Ex -0.098221535 0.036740664 0.134962199 2 1: GGA AM05 0 3 Ec 0.006857818 -0.014586824 0.021444641 2 1: GGA AM05 0 4 Ex 0.070957566 0.177872677 0.106915111 2 1: GGA AM05 0 4 Ec -0.004954250 0.000761518 0.005715768 2 1: GGA PW86 0 1 Ex -1.003132451 -0.875517937 0.127614515 2 1: GGA PW86 0 2 Ex -1.351446158 -1.479060661 0.127614502 2 1: GGA PW86 0 3 Ex -0.063125196 0.330727831 0.393853027 2 1: GGA PW86 0 4 Ex 0.045603138 0.103430466 0.057827328 2 1: GGA B88 0 1 Ex -0.875703545 -0.743426937 0.132276608 2 1: GGA B88 0 2 Ex -1.359816324 -1.492092920 0.132276596 2 1: GGA B88 0 3 Ex -0.087736179 0.358671112 0.446407291 2 1: GGA B88 0 4 Ex 0.063382696 0.176152791 0.112770095 2 1: GGA C09 0 1 Ex -0.808993768 -0.742571384 0.066422383 2 1: GGA C09 0 2 Ex -1.375345706 -1.441768076 0.066422371 2 1: GGA C09 0 3 Ex -0.102640454 0.178280710 0.280921164 2 1: GGA C09 0 4 Ex 0.074149897 0.209344334 0.135194437 2 1: GGA BH 0 1 Ex -0.718784573 -0.643378841 0.075405732 2 1: GGA BH 0 2 Ex -1.370662366 -1.446068086 0.075405720 2 1: GGA BH 0 3 Ex -0.118140379 0.223528846 0.341669224 2 1: GGA BH 0 4 Ex 0.085347411 0.270323979 0.184976568 2 1: 1: iSpin dens gradDens 1: 1 0.036487630 0.366673642 0.275484249 0.057500763 1: 2 0.045163246 -0.392901074 0.379663696 0.072582468 1: 3 -0.010202296 0.055585690 0.082666738 0.396233963 1: 4 -0.006548443 0.325943013 -0.364291968 -0.266720325 1: GGA PW91 0 1 Ex -0.883408966 -1.010839277 0.127430311 2 1: GGA PW91 0 2 Ex -0.818971287 -0.691540979 0.127430308 2 1: GGA PW91 0 3 Ex -0.075777018 -0.139442947 0.063665929 2 1: GGA PW91 0 4 Ex -0.048638216 0.134963727 0.183601943 2 1: GGA PBE 0 1 Ex -0.624497347 -0.564143567 0.060353780 2 1: GGA PBE 0 2 Ex -0.634058624 -0.694412405 0.060353781 2 1: GGA PBE 0 3 Ex 0.011243810 -0.057760031 0.069003841 2 1: GGA PBE 0 4 Ex 0.007216949 0.074743622 0.067526673 2 1: GGA RPBE 0 1 Ex -0.710782881 -0.686404091 0.024378790 2 1: GGA RPBE 0 2 Ex -0.742907104 -0.767285895 0.024378792 2 1: GGA RPBE 0 3 Ex 0.037777241 0.000677410 0.037099831 2 1: GGA RPBE 0 4 Ex 0.024247690 0.065899270 0.041651580 2 1: GGA revPBE 0 1 Ex -0.682628221 -0.562562240 0.120065980 2 1: GGA revPBE 0 2 Ex -0.663680060 -0.783746041 0.120065981 2 1: GGA revPBE 0 3 Ex -0.022282540 -0.154420728 0.132138188 2 1: GGA revPBE 0 4 Ex -0.014302265 0.112031558 0.126333823 2 1: GGA LYP 0 1 Ex -0.417011701 -0.050161240 0.366850461 2 1: GGA LYP 0 1 Ec -0.186402991 -0.201023201 0.014620209 2 1: GGA LYP 0 2 Ex -0.427774830 -0.794625291 0.366850461 2 1: GGA LYP 0 2 Ec -0.189854800 -0.175234590 0.014620209 2 1: GGA LYP 0 3 Ex 0.012657157 -0.201427472 0.214084628 2 1: GGA LYP 0 3 Ec 0.004059236 -0.288680487 0.292739723 2 1: GGA LYP 0 4 Ex 0.008124119 0.098653725 0.090529606 2 1: GGA LYP 0 4 Ec 0.002605460 0.468370682 0.465765222 2 1: GGA WC 0 1 Ex -0.610625431 -0.540613515 0.070011916 2 1: GGA WC 0 2 Ex -0.610507917 -0.680519834 0.070011917 2 1: GGA WC 0 3 Ex -0.000138193 -0.083477500 0.083339307 2 1: GGA WC 0 4 Ex -0.000088701 0.083374513 0.083463214 2 1: GGA PBEJsJrLO 0 1 Ex -0.591288759 -0.516311251 0.074977509 2 1: GGA PBEJsJrLO 0 2 Ex -0.591474279 -0.666451788 0.074977509 2 1: GGA PBEJsJrLO 0 3 Ex 0.000218166 -0.082854916 0.083073082 2 1: GGA PBEJsJrLO 0 4 Ex 0.000140032 0.079899176 0.079759144 2 1: GGA PBEJsJrHEG 0 1 Ex -0.556509652 -0.515181547 0.041328105 2 1: GGA PBEJsJrHEG 0 2 Ex -0.572814122 -0.614142228 0.041328106 2 1: GGA PBEJsJrHEG 0 3 Ex 0.019173628 -0.028091408 0.047265037 2 1: GGA PBEJsJrHEG 0 4 Ex 0.012306780 0.058567939 0.046261159 2 1: GGA PBEGcGxLO 0 1 Ex -0.571090556 -0.488252411 0.082838145 2 1: GGA PBEGcGxLO 0 2 Ex -0.566858785 -0.649696930 0.082838145 2 1: GGA PBEGcGxLO 0 3 Ex -0.004976451 -0.094731747 0.089755296 2 1: GGA PBEGcGxLO 0 4 Ex -0.003194184 0.081768639 0.084962823 2 1: GGA PBEGcGxHEG 0 1 Ex -0.544495908 -0.497698120 0.046797788 2 1: GGA PBEGcGxHEG 0 2 Ex -0.557184824 -0.603982613 0.046797788 2 1: GGA PBEGcGxHEG 0 3 Ex 0.014921832 -0.037761055 0.052682887 2 1: GGA PBEGcGxHEG 0 4 Ex 0.009577723 0.060656529 0.051078806 2 1: GGA PBESOL 0 1 Ex -0.571090556 -0.488252411 0.082838145 2 1: GGA PBESOL 0 2 Ex -0.566858785 -0.649696930 0.082838145 2 1: GGA PBESOL 0 3 Ex -0.004976451 -0.094731747 0.089755296 2 1: GGA PBESOL 0 4 Ex -0.003194184 0.081768639 0.084962823 2 1: GGA AM05 0 1 Ex -0.355517532 -0.109456574 0.246060958 2 1: GGA AM05 0 1 Ec -0.052709324 -0.053005160 0.000295837 2 1: GGA AM05 0 2 Ex -0.370018450 -0.616079409 0.246060958 2 1: GGA AM05 0 2 Ec -0.046623830 -0.046327993 0.000295837 2 1: GGA AM05 0 3 Ex 0.017052699 -0.124892826 0.141945525 2 1: GGA AM05 0 3 Ec -0.007156381 -0.006813200 0.000343181 2 1: GGA AM05 0 4 Ex 0.010945441 0.069097451 0.058152010 2 1: GGA AM05 0 4 Ec -0.004593393 -0.004932091 0.000338699 2 1: GGA PW86 0 1 Ex -0.541513776 -0.380577607 0.160936169 2 1: GGA PW86 0 2 Ex -0.557135520 -0.718071688 0.160936169 2 1: GGA PW86 0 3 Ex 0.018370760 -0.091127441 0.109498201 2 1: GGA PW86 0 4 Ex 0.011791451 0.075779636 0.063988185 2 1: GGA B88 0 1 Ex -0.416960685 -0.050133498 0.366827187 2 1: GGA B88 0 2 Ex -0.427716008 -0.794543192 0.366827184 2 1: GGA B88 0 3 Ex 0.012647977 -0.201418423 0.214066400 2 1: GGA B88 0 4 Ex 0.008118227 0.098634872 0.090516645 2 1: GGA C09 0 1 Ex -0.640060181 -0.459500686 0.180559495 2 1: GGA C09 0 2 Ex -0.533342554 -0.713902049 0.180559495 2 1: GGA C09 0 3 Ex -0.125497127 -0.366626590 0.241129464 2 1: GGA C09 0 4 Ex -0.080551551 0.175515712 0.256067263 2 1: GGA BH 0 1 Ex -0.555708994 -0.398736271 0.156972723 2 1: GGA BH 0 2 Ex -0.570991317 -0.727964040 0.156972722 2 1: GGA BH 0 3 Ex 0.017971611 -0.091229044 0.109200654 2 1: GGA BH 0 4 Ex 0.011535253 0.077685325 0.066150072 2 1: 1: iSpin dens gradDens 1: 1 0.114809906 -0.076526103 0.411883642 -0.326220189 1: 2 0.076158073 -0.908755803 0.428484625 0.287613434 1: 3 0.007400638 -0.003694432 0.557169312 -0.766143544 1: 4 0.007324747 0.867563760 -0.549408321 0.705307902 1: GGA PW91 0 1 Ex -0.590266368 -0.623814709 0.033548341 2 1: GGA PW91 0 2 Ex -1.136906978 -1.103358640 0.033548338 2 1: GGA PW91 0 3 Ex 0.104664881 -0.522181069 0.626845949 2 1: GGA PW91 0 4 Ex 0.103591577 0.825447542 0.721855965 2 1: GGA PBE 0 1 Ex -0.562947783 -0.533544325 0.029403458 2 1: GGA PBE 0 2 Ex -0.785529824 -0.814933285 0.029403460 2 1: GGA PBE 0 3 Ex 0.042617622 -0.482087214 0.524704836 2 1: GGA PBE 0 4 Ex 0.042180592 0.494742532 0.452561940 2 1: GGA RPBE 0 1 Ex -0.531808313 -0.508047633 0.023760679 2 1: GGA RPBE 0 2 Ex -0.908070362 -0.931831044 0.023760682 2 1: GGA RPBE 0 3 Ex 0.072042621 -0.646444063 0.718486684 2 1: GGA RPBE 0 4 Ex 0.071303848 0.734543532 0.663239684 2 1: GGA revPBE 0 1 Ex -0.536897926 -0.490180225 0.046717700 2 1: GGA revPBE 0 2 Ex -0.849302325 -0.896020029 0.046717703 2 1: GGA revPBE 0 3 Ex 0.059815844 -0.572009418 0.631825262 2 1: GGA revPBE 0 4 Ex 0.059202452 0.574312062 0.515109610 2 1: GGA LYP 0 1 Ex -0.541592362 -0.428901808 0.112690553 2 1: GGA LYP 0 1 Ec -0.040078584 -0.097163684 0.057085100 2 1: GGA LYP 0 2 Ex -0.524127875 -0.636818428 0.112690553 2 1: GGA LYP 0 2 Ec -0.452726398 -0.395641298 0.057085100 2 1: GGA LYP 0 3 Ex -0.003343913 -0.400933825 0.397589913 2 1: GGA LYP 0 3 Ec 0.079009377 -0.108640305 0.187649682 2 1: GGA LYP 0 4 Ex -0.003309622 0.101072264 0.104381886 2 1: GGA LYP 0 4 Ec 0.078199162 0.418408759 0.340209597 2 1: GGA WC 0 1 Ex -0.582874414 -0.557549941 0.025324473 2 1: GGA WC 0 2 Ex -0.777446626 -0.802771102 0.025324476 2 1: GGA WC 0 3 Ex 0.037254600 -0.341954691 0.379209292 2 1: GGA WC 0 4 Ex 0.036872567 0.353193656 0.316321089 2 1: GGA PBEJsJrLO 0 1 Ex -0.559814639 -0.529783925 0.030030714 2 1: GGA PBEJsJrLO 0 2 Ex -0.742716961 -0.772747678 0.030030716 2 1: GGA PBEJsJrLO 0 3 Ex 0.035020175 -0.391008530 0.426028705 2 1: GGA PBEJsJrLO 0 4 Ex 0.034661055 0.385869509 0.351208454 2 1: GGA PBEJsJrHEG 0 1 Ex -0.575313569 -0.555130249 0.020183321 2 1: GGA PBEJsJrHEG 0 2 Ex -0.704154427 -0.724337749 0.020183323 2 1: GGA PBEJsJrHEG 0 3 Ex 0.024669065 -0.336275673 0.360944738 2 1: GGA PBEJsJrHEG 0 4 Ex 0.024416092 0.335848025 0.311431933 2 1: GGA PBEGcGxLO 0 1 Ex -0.561010265 -0.530512133 0.030498132 2 1: GGA PBEGcGxLO 0 2 Ex -0.716164254 -0.746662389 0.030498135 2 1: GGA PBEGcGxLO 0 3 Ex 0.029707222 -0.340336976 0.370044197 2 1: GGA PBEGcGxLO 0 4 Ex 0.029402584 0.322813225 0.293410642 2 1: GGA PBEGcGxHEG 0 1 Ex -0.573377583 -0.552978522 0.020399061 2 1: GGA PBEGcGxHEG 0 2 Ex -0.688754411 -0.709153474 0.020399063 2 1: GGA PBEGcGxHEG 0 3 Ex 0.022091118 -0.302658330 0.324749447 2 1: GGA PBEGcGxHEG 0 4 Ex 0.021864580 0.296156988 0.274292407 2 1: GGA PBESOL 0 1 Ex -0.561010265 -0.530512133 0.030498132 2 1: GGA PBESOL 0 2 Ex -0.716164254 -0.746662389 0.030498135 2 1: GGA PBESOL 0 3 Ex 0.029707222 -0.340336976 0.370044197 2 1: GGA PBESOL 0 4 Ex 0.029402584 0.322813225 0.293410642 2 1: GGA AM05 0 1 Ex -0.541167730 -0.469088180 0.072079549 2 1: GGA AM05 0 1 Ec -0.053704719 -0.054152921 0.000448202 2 1: GGA AM05 0 2 Ex -0.452136302 -0.524215851 0.072079549 2 1: GGA AM05 0 2 Ec -0.061733861 -0.061285659 0.000448202 2 1: GGA AM05 0 3 Ex -0.017046783 -0.163660055 0.146613273 2 1: GGA AM05 0 3 Ec 0.001537334 0.013770726 0.012233392 2 1: GGA AM05 0 4 Ex -0.016871974 -0.058917319 0.042045346 2 1: GGA AM05 0 4 Ec 0.001521569 -0.009656017 0.011177586 2 1: GGA PW86 0 1 Ex -0.580357103 -0.523008873 0.057348229 2 1: GGA PW86 0 2 Ex -0.678729464 -0.736077696 0.057348232 2 1: GGA PW86 0 3 Ex 0.018835285 -0.439479301 0.458314586 2 1: GGA PW86 0 4 Ex 0.018642135 0.330395316 0.311753181 2 1: GGA B88 0 1 Ex -0.541474599 -0.428795187 0.112679412 2 1: GGA B88 0 2 Ex -0.524022814 -0.636702229 0.112679415 2 1: GGA B88 0 3 Ex -0.003341481 -0.400879295 0.397537814 2 1: GGA B88 0 4 Ex -0.003307215 0.101051391 0.104358606 2 1: GGA C09 0 1 Ex -0.551529986 -0.499065124 0.052464862 2 1: GGA C09 0 2 Ex -0.758529568 -0.810994432 0.052464865 2 1: GGA C09 0 3 Ex 0.039634060 -0.291949408 0.331583467 2 1: GGA C09 0 4 Ex 0.039227625 0.235821106 0.196593480 2 1: GGA BH 0 1 Ex -0.533608971 -0.480206420 0.053402552 2 1: GGA BH 0 2 Ex -0.695786191 -0.749188746 0.053402555 2 1: GGA BH 0 3 Ex 0.031051955 -0.359369997 0.390421952 2 1: GGA BH 0 4 Ex 0.030733527 0.284301076 0.253567549 2 1: 1: iSpin dens gradDens 1: 1 0.000007561 -0.000020155 -0.000010144 0.000007182 1: 2 0.000007350 -0.000002336 0.000008141 -0.000008260 1: 3 0.000000029 -0.000035838 0.000042347 0.000052411 1: 4 0.000000098 0.000043174 -0.000068672 0.000006526 1: GGA PW91 0 1 Ex -0.003047279 -0.039900162 0.036852883 2 1: GGA PW91 0 2 Ex -0.002393410 0.034459473 0.036852883 2 1: GGA PW91 0 3 Ex -0.000088778 -0.047245999 0.047157221 2 1: GGA PW91 0 4 Ex -0.000303177 0.053246374 0.053549551 2 1: GGA PBE 0 1 Ex -0.043814040 -0.042432958 0.001381082 2 1: GGA PBE 0 2 Ex -0.043426405 -0.044807461 0.001381056 2 1: GGA PBE 0 3 Ex -0.000052631 0.001715764 0.001768395 2 1: GGA PBE 0 4 Ex -0.000179733 -0.002186781 0.002007048 2 1: GGA revPBE 0 1 Ex -0.054392427 -0.051087348 0.003305079 2 1: GGA revPBE 0 2 Ex -0.053937297 -0.057242343 0.003305047 2 1: GGA revPBE 0 3 Ex -0.000061795 0.004169676 0.004231471 2 1: GGA revPBE 0 4 Ex -0.000211029 -0.005014070 0.004803041 2 1: GGA LYP 0 1 Ex 0.000000000 -0.024350968 0.024350968 2 1: GGA LYP 0 1 Ec -0.003965305 -0.005762013 0.001796707 2 1: GGA LYP 0 2 Ex 0.000000000 -0.024122903 0.024122903 2 1: GGA LYP 0 2 Ec -0.004182529 -0.002385821 0.001796707 2 1: GGA LYP 0 3 Ex 0.000000000 -0.000030965 0.000030965 2 1: GGA LYP 0 3 Ec 0.000029493 -0.002323620 0.002353113 2 1: GGA LYP 0 4 Ex 0.000000000 -0.000105746 0.000105746 2 1: GGA LYP 0 4 Ec 0.000100719 0.002727270 0.002626551 2 1: GGA WC 0 1 Ex -0.043738182 -0.041461614 0.002276568 2 1: GGA WC 0 2 Ex -0.043364579 -0.045641120 0.002276541 2 1: GGA WC 0 3 Ex -0.000050725 0.002865287 0.002916012 2 1: GGA WC 0 4 Ex -0.000173227 -0.003481983 0.003308756 2 1: GGA PBEJsJrLO 0 1 Ex -0.043762433 -0.041762382 0.002000052 2 1: GGA PBEJsJrLO 0 2 Ex -0.043385429 -0.045385455 0.002000026 2 1: GGA PBEJsJrLO 0 3 Ex -0.000051187 0.002509578 0.002560765 2 1: GGA PBEJsJrLO 0 4 Ex -0.000174804 -0.003081351 0.002906547 2 1: GGA PBEJsJrHEG 0 1 Ex -0.037713995 -0.036769661 0.000944334 2 1: GGA PBEJsJrHEG 0 2 Ex -0.037376308 -0.038320619 0.000944311 2 1: GGA PBEJsJrHEG 0 3 Ex -0.000045849 0.001163401 0.001209250 2 1: GGA PBEJsJrHEG 0 4 Ex -0.000156574 -0.001528930 0.001372356 2 1: GGA PBEGcGxLO 0 1 Ex -0.043725012 -0.041276239 0.002448774 2 1: GGA PBEGcGxLO 0 2 Ex -0.043355702 -0.045804450 0.002448748 2 1: GGA PBEGcGxLO 0 3 Ex -0.000050143 0.003085064 0.003135206 2 1: GGA PBEGcGxLO 0 4 Ex -0.000171237 -0.003729879 0.003558642 2 1: GGA PBEGcGxHEG 0 1 Ex -0.037696297 -0.036539673 0.001156624 2 1: GGA PBEGcGxHEG 0 2 Ex -0.037362257 -0.038518859 0.001156601 2 1: GGA PBEGcGxHEG 0 3 Ex -0.000045354 0.001435656 0.001481010 2 1: GGA PBEGcGxHEG 0 4 Ex -0.000154883 -0.001835742 0.001680859 2 1: GGA PBESOL 0 1 Ex -0.043725012 -0.041276239 0.002448774 2 1: GGA PBESOL 0 2 Ex -0.043355702 -0.045804450 0.002448748 2 1: GGA PBESOL 0 3 Ex -0.000050143 0.003085064 0.003135206 2 1: GGA PBESOL 0 4 Ex -0.000171237 -0.003729879 0.003558642 2 1: GGA AM05 0 1 Ex -0.045247801 2.498882163 2.544129964 2 1: GGA AM05 0 1 Ec -0.009766802 -0.009783852 0.000017050 2 1: GGA AM05 0 2 Ex -0.047434353 -2.591564317 2.544129964 2 1: GGA AM05 0 2 Ec -0.009915216 -0.009898166 0.000017050 2 1: GGA AM05 0 3 Ex 0.000296876 3.293323874 3.293026999 2 1: GGA AM05 0 3 Ec 0.000020151 -0.000001681 0.000021832 2 1: GGA AM05 0 4 Ex 0.001013831 -3.706758955 3.707772786 2 1: GGA AM05 0 4 Ec 0.000068815 0.000093593 0.000024779 2 1: GGA PW86 0 1 Ex -0.059871079 0.743936739 0.803807818 2 1: GGA PW86 0 2 Ex -0.061899493 -0.865707248 0.803807756 2 1: GGA PW86 0 3 Ex 0.000275405 1.039071016 1.038795611 2 1: GGA PW86 0 4 Ex 0.000940508 -1.170040154 1.170980662 2 1: GGA B88 0 1 Ex -0.053897707 4.010423938 4.064321646 2 1: GGA B88 0 2 Ex -0.056345809 -4.120667294 4.064321485 2 1: GGA B88 0 3 Ex 0.000332387 5.262161508 5.261829121 2 1: GGA B88 0 4 Ex 0.001135103 -5.922468176 5.923603279 2 1: GGA BH 0 1 Ex -0.059364553 0.730154603 0.789519156 2 1: GGA BH 0 2 Ex -0.061317042 -0.850836136 0.789519095 2 1: GGA BH 0 3 Ex 0.000265096 1.020626891 1.020361795 2 1: GGA BH 0 4 Ex 0.000905304 -1.149269134 1.150174438 2 1: 1: iSpin dens gradDens 1: 1 0.003324617 -0.006317190 -0.033163783 0.014027982 1: 2 0.006052678 -0.012155843 -0.019927814 -0.037008459 1: 3 -0.001302062 -0.000392476 0.028883797 0.004183345 1: 4 0.002645818 -0.046741036 -0.042516548 -0.000174478 1: GGA PW91 0 1 Ex -0.212502489 -0.136671981 0.075830508 2 1: GGA PW91 0 2 Ex -0.453182271 -0.529012783 0.075830512 2 1: GGA PW91 0 3 Ex 0.114872825 0.115916868 0.001044043 2 1: GGA PW91 0 4 Ex -0.233424048 -0.193816431 0.039607617 2 1: GGA PBE 0 1 Ex -0.296707367 -0.302366500 0.005659133 2 1: GGA PBE 0 2 Ex -0.362779728 -0.357120601 0.005659126 2 1: GGA PBE 0 3 Ex 0.031535340 0.031507124 0.000028216 2 1: GGA PBE 0 4 Ex -0.064080489 -0.067011880 0.002931392 2 1: GGA RPBE 0 1 Ex -0.308924616 -0.308925680 0.000001065 2 1: GGA RPBE 0 2 Ex -0.390260021 -0.390258963 0.000001058 2 1: GGA revPBE 0 1 Ex -0.356678776 -0.369327266 0.012648491 2 1: GGA revPBE 0 2 Ex -0.423487666 -0.410839184 0.012648482 2 1: GGA revPBE 0 3 Ex 0.031886874 0.031816999 0.000069876 2 1: GGA revPBE 0 4 Ex -0.064794814 -0.071350011 0.006555197 2 1: GGA LYP 0 1 Ex -0.256940272 -0.436963642 0.180023370 2 1: GGA LYP 0 1 Ec 0.922257850 0.612051792 0.310206058 2 1: GGA LYP 0 2 Ex -0.265712577 -0.085689207 0.180023370 2 1: GGA LYP 0 2 Ec 0.427546558 0.737752616 0.310206058 2 1: GGA LYP 0 3 Ex 0.004186889 -0.025488707 0.029675596 2 1: GGA LYP 0 3 Ec 0.236118227 0.290805458 0.054687231 2 1: GGA LYP 0 4 Ex -0.008507849 -0.115921427 0.107413578 2 1: GGA LYP 0 4 Ec -0.479797313 -0.612808829 0.133011516 2 1: GGA WC 0 1 Ex -0.295221434 -0.301052795 0.005831361 2 1: GGA WC 0 2 Ex -0.360474252 -0.354642898 0.005831354 2 1: GGA WC 0 3 Ex 0.031144184 0.031093136 0.000051048 2 1: GGA WC 0 4 Ex -0.063285652 -0.066317071 0.003031419 2 1: GGA PBEJsJrLO 0 1 Ex -0.291970467 -0.299717124 0.007746656 2 1: GGA PBEJsJrLO 0 2 Ex -0.352263901 -0.344517251 0.007746650 2 1: GGA PBEJsJrLO 0 3 Ex 0.028777145 0.028735102 0.000042043 2 1: GGA PBEJsJrLO 0 4 Ex -0.058475778 -0.062490180 0.004014402 2 1: GGA PBEJsJrHEG 0 1 Ex -0.257414341 -0.261285849 0.003871508 2 1: GGA PBEJsJrHEG 0 2 Ex -0.316947382 -0.313075880 0.003871502 2 1: GGA PBEJsJrHEG 0 3 Ex 0.028414221 0.028394934 0.000019287 2 1: GGA PBEJsJrHEG 0 4 Ex -0.057738308 -0.059743711 0.002005403 2 1: GGA PBEGcGxLO 0 1 Ex -0.288780131 -0.297894233 0.009114101 2 1: GGA PBEGcGxLO 0 2 Ex -0.345233973 -0.336119878 0.009114095 2 1: GGA PBEGcGxLO 0 3 Ex 0.026944566 0.026892127 0.000052439 2 1: GGA PBEGcGxLO 0 4 Ex -0.054751937 -0.059476431 0.004724494 2 1: GGA PBEGcGxHEG 0 1 Ex -0.255753321 -0.260362674 0.004609353 2 1: GGA PBEGcGxHEG 0 2 Ex -0.313252080 -0.308642733 0.004609347 2 1: GGA PBEGcGxHEG 0 3 Ex 0.027443289 0.027419316 0.000023973 2 1: GGA PBEGcGxHEG 0 4 Ex -0.055765353 -0.058153453 0.002388100 2 1: GGA PBESOL 0 1 Ex -0.288780131 -0.297894233 0.009114101 2 1: GGA PBESOL 0 2 Ex -0.345233973 -0.336119878 0.009114095 2 1: GGA PBESOL 0 3 Ex 0.026944566 0.026892127 0.000052439 2 1: GGA PBESOL 0 4 Ex -0.054751937 -0.059476431 0.004724494 2 1: GGA AM05 0 1 Ex -0.213820858 -0.332767818 0.118946960 2 1: GGA AM05 0 1 Ec -0.048685274 -0.048660736 0.000024538 2 1: GGA AM05 0 2 Ex -0.221931600 -0.102984640 0.118946960 2 1: GGA AM05 0 2 Ec -0.033758684 -0.033783222 0.000024538 2 1: GGA AM05 0 3 Ex 0.003871134 -0.015228668 0.019099803 2 1: GGA AM05 0 4 Ex -0.007866228 -0.078587786 0.070721558 2 1: GGA AM05 0 4 Ec 0.014476600 0.014489365 0.000012764 2 1: GGA PW86 0 1 Ex -0.307393260 -0.365514396 0.058121136 2 1: GGA PW86 0 2 Ex -0.332831831 -0.274710703 0.058121127 2 1: GGA PW86 0 3 Ex 0.012141446 0.004797331 0.007344115 2 1: GGA PW86 0 4 Ex -0.024671678 -0.058249740 0.033578062 2 1: GGA B88 0 1 Ex -0.256933806 -0.436954520 0.180020714 2 1: GGA B88 0 2 Ex -0.265703005 -0.085682303 0.180020701 2 1: GGA B88 0 3 Ex 0.004185406 -0.025489976 0.029675382 2 1: GGA B88 0 4 Ex -0.008504835 -0.115916926 0.107412091 2 1: GGA C09 0 1 Ex -0.369812314 -0.375826447 0.006014133 2 1: GGA C09 0 2 Ex -0.449856375 -0.443842251 0.006014125 2 1: GGA C09 0 3 Ex 0.038203821 0.038222127 0.000018305 2 1: GGA C09 0 4 Ex -0.077630986 -0.080722498 0.003091512 2 1: GGA BH 0 1 Ex -0.309684071 -0.365716646 0.056032575 2 1: GGA BH 0 2 Ex -0.339323049 -0.283290483 0.056032566 2 1: GGA BH 0 3 Ex 0.014146237 0.006976704 0.007169533 2 1: GGA BH 0 4 Ex -0.028745457 -0.061160862 0.032415405 2 1: 1: iSpin dens gradDens 1: 1 0.002211926 -0.010587750 -0.009223929 0.022471508 1: 2 0.003377025 0.019935826 0.009738622 0.000798203 1: 3 0.001085595 -0.001949992 -0.020621864 -0.018191981 1: 4 0.000794773 -0.027335294 0.001918757 -0.005353963 1: GGA PW91 0 1 Ex -0.092474745 -0.178518468 0.086043723 2 1: GGA PW91 0 2 Ex -0.174104555 -0.088060831 0.086043724 2 1: GGA PW91 0 3 Ex -0.076059594 -0.125311130 0.049251536 2 1: GGA PW91 0 4 Ex -0.055683855 -0.051478216 0.004205639 2 1: GGA PBE 0 1 Ex -0.242891606 -0.322840310 0.079948704 2 1: GGA PBE 0 2 Ex -0.240225253 -0.160276550 0.079948704 2 1: GGA PBE 0 3 Ex 0.002484407 -0.043029169 0.045513576 2 1: GGA PBE 0 4 Ex 0.001818855 0.005386239 0.003567384 2 1: GGA RPBE 0 1 Ex -0.249012824 -0.345066315 0.096053492 2 1: GGA RPBE 0 2 Ex -0.252934964 -0.156881473 0.096053491 2 1: GGA RPBE 0 3 Ex -0.003654503 -0.058347535 0.054693032 2 1: GGA RPBE 0 4 Ex -0.002675492 0.001625866 0.004301357 2 1: GGA revPBE 0 1 Ex -0.278504638 -0.416103629 0.137598991 2 1: GGA revPBE 0 2 Ex -0.245551221 -0.107952230 0.137598991 2 1: GGA revPBE 0 3 Ex 0.030704757 -0.047621997 0.078326754 2 1: GGA revPBE 0 4 Ex 0.022479206 0.028610458 0.006131252 2 1: GGA LYP 0 1 Ex -0.239372036 -0.488236537 0.248864501 2 1: GGA LYP 0 1 Ec -0.599237664 -0.526070750 0.073166914 2 1: GGA LYP 0 2 Ex -0.205668056 0.043196445 0.248864501 2 1: GGA LYP 0 2 Ec -0.359973143 -0.433140057 0.073166914 2 1: GGA LYP 0 3 Ex 0.031404104 -0.099745176 0.131149280 2 1: GGA LYP 0 3 Ec 0.222937702 0.233213864 0.010276163 2 1: GGA LYP 0 4 Ex 0.022991203 0.019718800 0.003272403 2 1: GGA LYP 0 4 Ec 0.163214527 0.202807688 0.039593161 2 1: GGA WC 0 1 Ex -0.233823727 -0.335740298 0.101916571 2 1: GGA WC 0 2 Ex -0.220091637 -0.118175067 0.101916571 2 1: GGA WC 0 3 Ex 0.012795046 -0.045221721 0.058016767 2 1: GGA WC 0 4 Ex 0.009367358 0.013911171 0.004543812 2 1: GGA PBEJsJrLO 0 1 Ex -0.236165142 -0.324137716 0.087972574 2 1: GGA PBEJsJrLO 0 2 Ex -0.225291860 -0.137319286 0.087972574 2 1: GGA PBEJsJrLO 0 3 Ex 0.010131316 -0.039946890 0.050078206 2 1: GGA PBEJsJrLO 0 4 Ex 0.007417220 0.011338216 0.003920996 2 1: GGA PBEJsJrHEG 0 1 Ex -0.215677479 -0.270490219 0.054812740 2 1: GGA PBEJsJrHEG 0 2 Ex -0.221976611 -0.167163871 0.054812740 2 1: GGA PBEJsJrHEG 0 3 Ex -0.005869295 -0.037073366 0.031204072 2 1: GGA PBEJsJrHEG 0 4 Ex -0.004296959 -0.001851140 0.002445819 2 1: GGA PBEGcGxLO 0 1 Ex -0.232889570 -0.323029015 0.090139444 2 1: GGA PBEGcGxLO 0 2 Ex -0.218176688 -0.128037244 0.090139444 2 1: GGA PBEGcGxLO 0 3 Ex 0.013708912 -0.037600095 0.051309007 2 1: GGA PBEGcGxLO 0 4 Ex 0.010036407 0.014050312 0.004013905 2 1: GGA PBEGcGxHEG 0 1 Ex -0.213084507 -0.271328742 0.058244235 2 1: GGA PBEGcGxHEG 0 2 Ex -0.216191904 -0.157947669 0.058244235 2 1: GGA PBEGcGxHEG 0 3 Ex -0.002895356 -0.036051894 0.033156538 2 1: GGA PBEGcGxHEG 0 4 Ex -0.002119714 0.000477812 0.002597526 2 1: GGA PBESOL 0 1 Ex -0.232889570 -0.323029015 0.090139444 2 1: GGA PBESOL 0 2 Ex -0.218176688 -0.128037244 0.090139444 2 1: GGA PBESOL 0 3 Ex 0.013708912 -0.037600095 0.051309007 2 1: GGA PBESOL 0 4 Ex 0.010036407 0.014050312 0.004013905 2 1: GGA AM05 0 1 Ex -0.203523281 -0.363611999 0.160088718 2 1: GGA AM05 0 1 Ec -0.039879170 -0.039119764 0.000759406 2 1: GGA AM05 0 2 Ex -0.180694477 -0.020605758 0.160088718 2 1: GGA AM05 0 2 Ec -0.031314265 -0.032073671 0.000759406 2 1: GGA AM05 0 3 Ex 0.021271023 -0.063153192 0.084424215 2 1: GGA AM05 0 3 Ec 0.007980457 0.008412799 0.000432342 2 1: GGA AM05 0 4 Ex 0.015572691 0.013548149 0.002024543 2 1: GGA AM05 0 4 Ec 0.005842558 0.005808641 0.000033918 2 1: GGA PW86 0 1 Ex -0.279553578 -0.394332714 0.114779136 2 1: GGA PW86 0 2 Ex -0.250366219 -0.135587085 0.114779134 2 1: GGA PW86 0 3 Ex 0.027195686 -0.035730676 0.062926361 2 1: GGA PW86 0 4 Ex 0.019910185 0.021732151 0.001821965 2 1: GGA B88 0 1 Ex -0.239367578 -0.488229482 0.248861903 2 1: GGA B88 0 2 Ex -0.205663769 0.043198130 0.248861899 2 1: GGA B88 0 3 Ex 0.031403945 -0.099743934 0.131147880 2 1: GGA B88 0 4 Ex 0.022991087 0.019718663 0.003272423 2 1: GGA C09 0 1 Ex -0.258829169 -0.435577318 0.176748149 2 1: GGA C09 0 2 Ex -0.196386645 -0.019638497 0.176748149 2 1: GGA C09 0 3 Ex 0.058181600 -0.042459121 0.100640721 2 1: GGA C09 0 4 Ex 0.042595229 0.050510158 0.007914930 2 1: GGA BH 0 1 Ex -0.271310747 -0.414434675 0.143123928 2 1: GGA BH 0 2 Ex -0.233306234 -0.090182308 0.143123926 2 1: GGA BH 0 3 Ex 0.035411179 -0.043706428 0.079117608 2 1: GGA BH 0 4 Ex 0.025924816 0.029086661 0.003161844 2 1: 1: iSpin dens gradDens 1: 1 1.039599711 8.101082428 0.168588396 -5.709490021 1: 2 1.325057547 -4.554991028 -4.819033276 9.863722490 1: 3 -0.100198453 9.118668440 0.591468414 -11.535582294 1: 4 0.287203168 0.194739712 2.777693808 9.826945331 1: GGA PW91 0 1 Ex -1.276559787 -1.092351476 0.184208311 2 1: GGA PW91 0 2 Ex -1.289278297 -1.473486612 0.184208315 2 1: GGA PW91 0 3 Ex 0.004464320 0.692526836 0.688062516 2 1: GGA PW91 0 4 Ex -0.012796273 0.318797050 0.331593323 2 1: GGA PBE 0 1 Ex -1.305762718 -1.129665212 0.176097506 2 1: GGA PBE 0 2 Ex -1.296663609 -1.472761118 0.176097509 2 1: GGA PBE 0 3 Ex -0.003193875 0.652605440 0.655799315 2 1: GGA PBE 0 4 Ex 0.009154742 0.325461431 0.316306689 2 1: GGA RPBE 0 1 Ex -1.285208206 -1.047682592 0.237525614 2 1: GGA RPBE 0 2 Ex -1.223383602 -1.460909221 0.237525619 2 1: GGA RPBE 0 3 Ex -0.021701032 0.863010908 0.884711940 2 1: GGA RPBE 0 4 Ex 0.062202609 0.488898953 0.426696344 2 1: GGA revPBE 0 1 Ex -1.194789398 -0.947341173 0.247448224 2 1: GGA revPBE 0 2 Ex -1.200451347 -1.447899575 0.247448228 2 1: GGA revPBE 0 3 Ex 0.001987399 0.928224904 0.926237505 2 1: GGA revPBE 0 4 Ex -0.005696568 0.440418228 0.446114795 2 1: GGA LYP 0 1 Ex -1.106489751 -0.865668972 0.240820780 2 1: GGA LYP 0 1 Ec -0.042757908 -0.048833885 0.006075977 2 1: GGA LYP 0 2 Ex -1.203277913 -1.444098693 0.240820780 2 1: GGA LYP 0 2 Ec -0.064778138 -0.058702161 0.006075977 2 1: GGA LYP 0 3 Ex 0.033973578 0.940853743 0.906880165 2 1: GGA LYP 0 3 Ec 0.007729313 -0.021487985 0.029217297 2 1: GGA LYP 0 4 Ex -0.097379939 0.338687949 0.436067889 2 1: GGA LYP 0 4 Ec -0.022154864 -0.035367621 0.013212757 2 1: GGA WC 0 1 Ex -1.193265414 -1.027763739 0.165501675 2 1: GGA WC 0 2 Ex -1.273872213 -1.439373892 0.165501679 2 1: GGA WC 0 3 Ex 0.028293764 0.650725072 0.622431309 2 1: GGA WC 0 4 Ex -0.081099640 0.218300014 0.299399654 2 1: GGA PBEJsJrLO 0 1 Ex -1.224226104 -1.061410724 0.162815379 2 1: GGA PBEJsJrLO 0 2 Ex -1.258327790 -1.421143173 0.162815382 2 1: GGA PBEJsJrLO 0 3 Ex 0.011970021 0.620955990 0.608985969 2 1: GGA PBEJsJrLO 0 4 Ex -0.034310189 0.259063715 0.293373904 2 1: GGA PBEJsJrHEG 0 1 Ex -1.287473876 -1.166499185 0.120974691 2 1: GGA PBEJsJrHEG 0 2 Ex -1.314427759 -1.435402452 0.120974693 2 1: GGA PBEJsJrHEG 0 3 Ex 0.009461073 0.459957486 0.450496413 2 1: GGA PBEJsJrHEG 0 4 Ex -0.027118683 0.190168720 0.217287403 2 1: GGA PBEGcGxLO 0 1 Ex -1.190923711 -1.038049583 0.152874128 2 1: GGA PBEGcGxLO 0 2 Ex -1.247558971 -1.400433102 0.152874131 2 1: GGA PBEGcGxLO 0 3 Ex 0.019879523 0.593001944 0.573122421 2 1: GGA PBEGcGxLO 0 4 Ex -0.056981537 0.218939996 0.275921533 2 1: GGA PBEGcGxHEG 0 1 Ex -1.254564006 -1.137943421 0.116620585 2 1: GGA PBEGcGxHEG 0 2 Ex -1.297690682 -1.414311270 0.116620588 2 1: GGA PBEGcGxHEG 0 3 Ex 0.015137879 0.450461851 0.435323972 2 1: GGA PBEGcGxHEG 0 4 Ex -0.043390359 0.166439912 0.209830270 2 1: GGA PBESOL 0 1 Ex -1.190923711 -1.038049583 0.152874128 2 1: GGA PBESOL 0 2 Ex -1.247558971 -1.400433102 0.152874131 2 1: GGA PBESOL 0 3 Ex 0.019879523 0.593001944 0.573122421 2 1: GGA PBESOL 0 4 Ex -0.056981537 0.218939996 0.275921533 2 1: GGA AM05 0 1 Ex -1.047562842 -0.912681363 0.134881478 2 1: GGA AM05 0 1 Ec -0.082016471 -0.083576715 0.001560244 2 1: GGA AM05 0 2 Ex -1.180443347 -1.315324825 0.134881478 2 1: GGA AM05 0 2 Ec -0.073698752 -0.072138508 0.001560244 2 1: GGA AM05 0 3 Ex 0.046642339 0.557321046 0.510678707 2 1: GGA AM05 0 3 Ec -0.002919599 -0.008645527 0.005725927 2 1: GGA AM05 0 4 Ex -0.133692957 0.111501776 0.245194733 2 1: GGA AM05 0 4 Ec 0.008368575 0.005595551 0.002773023 2 1: GGA PW86 0 1 Ex -1.314152562 -1.136502692 0.177649870 2 1: GGA PW86 0 2 Ex -1.342208684 -1.519858557 0.177649873 2 1: GGA PW86 0 3 Ex 0.009847969 0.673310807 0.663462838 2 1: GGA PW86 0 4 Ex -0.028227662 0.291524117 0.319751778 2 1: GGA B88 0 1 Ex -1.105369804 -0.864691067 0.240678737 2 1: GGA B88 0 2 Ex -1.201906218 -1.442584958 0.240678740 2 1: GGA B88 0 3 Ex 0.033885212 0.940234651 0.906349439 2 1: GGA B88 0 4 Ex -0.097126652 0.338685487 0.435812139 2 1: GGA C09 0 1 Ex -0.975226365 -0.767001198 0.208225167 2 1: GGA C09 0 2 Ex -1.134894765 -1.343119936 0.208225171 2 1: GGA C09 0 3 Ex 0.056045148 0.844944914 0.788899766 2 1: GGA C09 0 4 Ex -0.160644637 0.218063890 0.378708527 2 1: GGA BH 0 1 Ex -1.073094889 -0.861639669 0.211455220 2 1: GGA BH 0 2 Ex -1.147605480 -1.359060704 0.211455224 2 1: GGA BH 0 3 Ex 0.026153936 0.823403614 0.797249678 2 1: GGA BH 0 4 Ex -0.074966160 0.308260669 0.383226829 2 1: 1: iSpin dens gradDens 1: 1 0.002175063 0.010976129 -0.012124964 0.007756220 1: 2 0.000811953 0.006809113 -0.003894867 -0.001061923 1: 3 -0.000959782 0.013094576 0.009155558 0.001412265 1: 4 0.000061716 -0.014332024 -0.000323944 -0.004509187 1: GGA PW91 0 1 Ex -0.339903985 -0.350858927 0.010954942 2 1: GGA PW91 0 2 Ex -0.091854526 -0.080899565 0.010954960 2 1: GGA PW91 0 3 Ex 0.174654553 0.166690520 0.007964033 2 1: GGA PW91 0 4 Ex -0.011230619 -0.014104236 0.002873618 2 1: GGA PBE 0 1 Ex -0.251681716 -0.250539257 0.001142458 2 1: GGA PBE 0 2 Ex -0.178782918 -0.179925356 0.001142438 2 1: GGA PBE 0 3 Ex 0.051328904 0.052159783 0.000830879 2 1: GGA PBE 0 4 Ex -0.003300546 -0.002995863 0.000304683 2 1: GGA RPBE 0 1 Ex -0.277159936 -0.277157509 0.000002427 2 1: GGA RPBE 0 2 Ex -0.185633377 -0.185635783 0.000002406 2 1: GGA RPBE 0 3 Ex 0.064444931 0.064446706 0.000001775 2 1: GGA revPBE 0 1 Ex -0.288057183 -0.285549041 0.002508143 2 1: GGA revPBE 0 2 Ex -0.215718691 -0.218226810 0.002508119 2 1: GGA revPBE 0 3 Ex 0.050934387 0.052758440 0.001824053 2 1: GGA revPBE 0 4 Ex -0.003275178 -0.002606895 0.000668283 2 1: GGA LYP 0 1 Ex -0.210438411 -0.126169827 0.084268584 2 1: GGA LYP 0 1 Ec -0.503664941 -0.707408381 0.203743440 2 1: GGA LYP 0 2 Ex -0.286014387 -0.370282971 0.084268584 2 1: GGA LYP 0 2 Ec -0.869087036 -0.665343594 0.203743441 2 1: GGA LYP 0 3 Ex -0.053213937 -0.000559632 0.052654306 2 1: GGA LYP 0 3 Ec -0.257298012 -0.373846009 0.116547997 2 1: GGA LYP 0 4 Ex 0.003421757 -0.108332910 0.111754667 2 1: GGA LYP 0 4 Ec 0.016544750 0.454061762 0.437517013 2 1: GGA WC 0 1 Ex -0.250059474 -0.248896941 0.001162533 2 1: GGA WC 0 2 Ex -0.178318596 -0.179481109 0.001162513 2 1: GGA WC 0 3 Ex 0.050513599 0.051358928 0.000845329 2 1: GGA WC 0 4 Ex -0.003248120 -0.002940395 0.000307725 2 1: GGA PBEJsJrLO 0 1 Ex -0.242335522 -0.240794617 0.001540905 2 1: GGA PBEJsJrLO 0 2 Ex -0.176266558 -0.177807443 0.001540885 2 1: GGA PBEJsJrLO 0 3 Ex 0.046519938 0.047640572 0.001120634 2 1: GGA PBEJsJrLO 0 4 Ex -0.002991320 -0.002580687 0.000410633 2 1: GGA PBEJsJrHEG 0 1 Ex -0.221019654 -0.220237973 0.000781681 2 1: GGA PBEJsJrHEG 0 2 Ex -0.155017474 -0.155799137 0.000781664 2 1: GGA PBEJsJrHEG 0 3 Ex 0.046472914 0.047041411 0.000568497 2 1: GGA PBEJsJrHEG 0 4 Ex -0.002988296 -0.002779833 0.000208463 2 1: GGA PBEGcGxLO 0 1 Ex -0.236220607 -0.234426157 0.001794450 2 1: GGA PBEGcGxLO 0 2 Ex -0.174618854 -0.176413284 0.001794431 2 1: GGA PBEGcGxLO 0 3 Ex 0.043374522 0.044679529 0.001305007 2 1: GGA PBEGcGxLO 0 4 Ex -0.002789064 -0.002311140 0.000477924 2 1: GGA PBEGcGxHEG 0 1 Ex -0.217714326 -0.216790625 0.000923701 2 1: GGA PBEGcGxHEG 0 2 Ex -0.154127751 -0.155051435 0.000923684 2 1: GGA PBEGcGxHEG 0 3 Ex 0.044772058 0.045443835 0.000671777 2 1: GGA PBEGcGxHEG 0 4 Ex -0.002878928 -0.002632681 0.000246247 2 1: GGA PBESOL 0 1 Ex -0.236220607 -0.234426157 0.001794450 2 1: GGA PBESOL 0 2 Ex -0.174618854 -0.176413284 0.001794431 2 1: GGA PBESOL 0 3 Ex 0.043374522 0.044679529 0.001305007 2 1: GGA PBESOL 0 4 Ex -0.002789064 -0.002311140 0.000477924 2 1: GGA AM05 0 1 Ex -0.178012438 -0.126604124 0.051408314 2 1: GGA AM05 0 1 Ec -0.025971342 -0.025976834 0.000005492 2 1: GGA AM05 0 2 Ex -0.243816929 -0.295225243 0.051408314 2 1: GGA AM05 0 2 Ec -0.046836598 -0.046831106 0.000005492 2 1: GGA AM05 0 3 Ex -0.046333719 -0.014089729 0.032243990 2 1: GGA AM05 0 3 Ec -0.014691473 -0.014695467 0.000003994 2 1: GGA AM05 0 4 Ex 0.002979346 -0.063298612 0.066277958 2 1: GGA AM05 0 4 Ec 0.000944690 0.000943236 0.000001454 2 1: GGA PW86 0 1 Ex -0.251753838 -0.236886283 0.014867555 2 1: GGA PW86 0 2 Ex -0.290552477 -0.305420018 0.014867540 2 1: GGA PW86 0 3 Ex -0.027318580 -0.017612509 0.009706071 2 1: GGA PW86 0 4 Ex 0.001756636 -0.011487242 0.013243879 2 1: GGA B88 0 1 Ex -0.210435344 -0.126167108 0.084268235 2 1: GGA B88 0 2 Ex -0.286011507 -0.370279752 0.084268245 2 1: GGA B88 0 3 Ex -0.053214069 -0.000559977 0.052654092 2 1: GGA B88 0 4 Ex 0.003421766 -0.108332538 0.111754304 2 1: GGA C09 0 1 Ex -0.297612626 -0.295410074 0.002202552 2 1: GGA C09 0 2 Ex -0.218370374 -0.220572902 0.002202528 2 1: GGA C09 0 3 Ex 0.055795406 0.057397647 0.001602241 2 1: GGA C09 0 4 Ex -0.003587750 -0.002994243 0.000593507 2 1: GGA BH 0 1 Ex -0.256256769 -0.241767523 0.014489245 2 1: GGA BH 0 2 Ex -0.288902281 -0.303391511 0.014489230 2 1: GGA BH 0 3 Ex -0.022986091 -0.013539412 0.009446679 2 1: GGA BH 0 4 Ex 0.001478049 -0.011621959 0.013100008 2 1: 1: iSpin dens gradDens 1: 1 0.121370348 -0.703373275 0.352907428 -0.887801774 1: 2 0.157999631 -0.349528363 0.182335384 1.252841997 1: 3 -0.043584136 0.322186261 0.262662642 0.297687237 1: 4 -0.006562084 0.402622504 -0.505835728 0.154684072 1: GGA PW91 0 1 Ex -0.560717002 -0.527774662 0.032942340 2 1: GGA PW91 0 2 Ex -0.609522508 -0.642464854 0.032942346 2 1: GGA PW91 0 3 Ex 0.058072276 0.057480025 0.000592251 2 1: GGA PW91 0 4 Ex 0.008743437 -0.079264437 0.088007874 2 1: GGA PBE 0 1 Ex -0.564882601 -0.530914447 0.033968154 2 1: GGA PBE 0 2 Ex -0.606063522 -0.640031682 0.033968160 2 1: GGA PBE 0 3 Ex 0.049000000 0.045920699 0.003079301 2 1: GGA PBE 0 4 Ex 0.007377503 -0.066974872 0.074352375 2 1: GGA RPBE 0 1 Ex -0.517220205 -0.474138413 0.043081792 2 1: GGA RPBE 0 2 Ex -0.566157295 -0.609239094 0.043081799 2 1: GGA RPBE 0 3 Ex 0.058228843 0.059577218 0.001348374 2 1: GGA RPBE 0 4 Ex 0.008767010 -0.120429141 0.129196151 2 1: GGA revPBE 0 1 Ex -0.521714576 -0.480810404 0.040904172 2 1: GGA revPBE 0 2 Ex -0.572956507 -0.613860685 0.040904178 2 1: GGA revPBE 0 3 Ex 0.060971308 0.062713039 0.001741731 2 1: GGA revPBE 0 4 Ex 0.009179919 -0.116551139 0.125731058 2 1: GGA LYP 0 1 Ex -0.538863283 -0.503855035 0.035008248 2 1: GGA LYP 0 1 Ec -0.089796446 -0.083474481 0.006321965 2 1: GGA LYP 0 2 Ex -0.596167036 -0.631175283 0.035008247 2 1: GGA LYP 0 2 Ec -0.064312842 -0.070634807 0.006321965 2 1: GGA LYP 0 3 Ex 0.068184097 0.070944991 0.002760894 2 1: GGA LYP 0 3 Ec -0.030322212 -0.042940532 0.012618319 2 1: GGA LYP 0 4 Ex 0.010265886 -0.105778757 0.116044643 2 1: GGA LYP 0 4 Ec -0.004565352 0.061598693 0.066164045 2 1: GGA WC 0 1 Ex -0.557729274 -0.532915157 0.024814117 2 1: GGA WC 0 2 Ex -0.620859736 -0.645673859 0.024814123 2 1: GGA WC 0 3 Ex 0.075117131 0.078830792 0.003713661 2 1: GGA WC 0 4 Ex 0.011309732 -0.082611501 0.093921234 2 1: GGA PBEJsJrLO 0 1 Ex -0.552544596 -0.525016127 0.027528469 2 1: GGA PBEJsJrLO 0 2 Ex -0.604510868 -0.632039342 0.027528475 2 1: GGA PBEJsJrLO 0 3 Ex 0.061833181 0.062475414 0.000642234 2 1: GGA PBEJsJrLO 0 4 Ex 0.009309684 -0.071787400 0.081097084 2 1: GGA PBEJsJrHEG 0 1 Ex -0.577948796 -0.554579049 0.023369748 2 1: GGA PBEJsJrHEG 0 2 Ex -0.624157348 -0.647527101 0.023369753 2 1: GGA PBEJsJrHEG 0 3 Ex 0.054982234 0.052833688 0.002148546 2 1: GGA PBEJsJrHEG 0 4 Ex 0.008278196 -0.042676145 0.050954341 2 1: GGA PBEGcGxLO 0 1 Ex -0.550638240 -0.526524447 0.024113793 2 1: GGA PBEGcGxLO 0 2 Ex -0.606875792 -0.630989590 0.024113799 2 1: GGA PBEGcGxLO 0 3 Ex 0.066915455 0.068896652 0.001981197 2 1: GGA PBEGcGxLO 0 4 Ex 0.010074877 -0.070385057 0.080459934 2 1: GGA PBEGcGxHEG 0 1 Ex -0.572178078 -0.551229077 0.020949001 2 1: GGA PBEGcGxHEG 0 2 Ex -0.622765143 -0.643714150 0.020949007 2 1: GGA PBEGcGxHEG 0 3 Ex 0.060192101 0.059588921 0.000603180 2 1: GGA PBEGcGxHEG 0 4 Ex 0.009062601 -0.045399512 0.054462113 2 1: GGA PBESOL 0 1 Ex -0.550638240 -0.526524447 0.024113793 2 1: GGA PBESOL 0 2 Ex -0.606875792 -0.630989590 0.024113799 2 1: GGA PBESOL 0 3 Ex 0.066915455 0.068896652 0.001981197 2 1: GGA PBESOL 0 4 Ex 0.010074877 -0.070385057 0.080459934 2 1: GGA AM05 0 1 Ex -0.533407852 -0.518787794 0.014620057 2 1: GGA AM05 0 1 Ec -0.068239904 -0.069135221 0.000895317 2 1: GGA AM05 0 2 Ex -0.602224525 -0.616844581 0.014620057 2 1: GGA AM05 0 2 Ec -0.060364226 -0.059468909 0.000895317 2 1: GGA AM05 0 3 Ex 0.081882991 0.088240889 0.006357898 2 1: GGA AM05 0 3 Ec -0.009371044 -0.008917222 0.000453822 2 1: GGA AM05 0 4 Ex 0.012328409 -0.070703845 0.083032254 2 1: GGA AM05 0 4 Ec -0.001410916 -0.001926305 0.000515388 2 1: GGA PW86 0 1 Ex -0.591104470 -0.555753047 0.035351424 2 1: GGA PW86 0 2 Ex -0.624869188 -0.660220618 0.035351430 2 1: GGA PW86 0 3 Ex 0.040175672 0.033475674 0.006699998 2 1: GGA PW86 0 4 Ex 0.006048901 -0.048116161 0.054165062 2 1: GGA B88 0 1 Ex -0.538739479 -0.503736757 0.035002722 2 1: GGA B88 0 2 Ex -0.596007691 -0.631010419 0.035002728 2 1: GGA B88 0 3 Ex 0.068141808 0.070904229 0.002762421 2 1: GGA B88 0 4 Ex 0.010259519 -0.105779947 0.116039466 2 1: GGA C09 0 1 Ex -0.516201049 -0.492806436 0.023394612 2 1: GGA C09 0 2 Ex -0.589298765 -0.612693383 0.023394618 2 1: GGA C09 0 3 Ex 0.086976883 0.095319240 0.008342357 2 1: GGA C09 0 4 Ex 0.013095352 -0.107607003 0.120702355 2 1: GGA BH 0 1 Ex -0.480155281 -0.453663995 0.026491286 2 1: GGA BH 0 2 Ex -0.568240815 -0.594732107 0.026491292 2 1: GGA BH 0 3 Ex 0.104810457 0.118953429 0.014142972 2 1: GGA BH 0 4 Ex 0.015780398 -0.152091311 0.167871709 2 1: 1: iSpin dens gradDens 1: 1 0.000307293 0.000108623 -0.000061496 -0.001110645 1: 2 0.000416790 0.002242089 0.002999109 -0.003108376 1: 3 0.000099791 0.000224264 -0.000756527 -0.001808184 1: 4 -0.000112069 0.001036250 0.002565662 -0.002461009 1: GGA PW91 0 1 Ex -0.087580094 -0.167263600 0.079683506 2 1: GGA PW91 0 2 Ex -0.170480045 -0.090796534 0.079683511 2 1: GGA PW91 0 3 Ex -0.075552119 0.049881089 0.125433208 2 1: GGA PW91 0 4 Ex 0.084847508 0.235466224 0.150618716 2 1: GGA PBE 0 1 Ex -0.141123783 -0.132841588 0.008282195 2 1: GGA PBE 0 2 Ex -0.151592967 -0.159875160 0.008282193 2 1: GGA PBE 0 3 Ex -0.009541249 -0.022473824 0.012932575 2 1: GGA PBE 0 4 Ex 0.010715135 -0.004846682 0.015561817 2 1: GGA RPBE 0 1 Ex -0.147421129 -0.147405209 0.000015920 2 1: GGA RPBE 0 2 Ex -0.164137585 -0.164153502 0.000015917 2 1: GGA RPBE 0 3 Ex -0.015234794 -0.015259555 0.000024761 2 1: GGA RPBE 0 4 Ex 0.017109174 0.017079334 0.000029840 2 1: GGA revPBE 0 1 Ex -0.169363810 -0.151178278 0.018185532 2 1: GGA revPBE 0 2 Ex -0.176233315 -0.194418844 0.018185529 2 1: GGA revPBE 0 3 Ex -0.006260627 -0.034668850 0.028408223 2 1: GGA revPBE 0 4 Ex 0.007030889 -0.027149167 0.034180057 2 1: GGA LYP 0 1 Ex -0.145935873 -0.211462318 0.065526444 2 1: GGA LYP 0 1 Ec -0.379882610 -0.076094578 0.303788032 2 1: GGA LYP 0 2 Ex -0.125685929 -0.060159485 0.065526444 2 1: GGA LYP 0 2 Ec -0.227313859 -0.531101891 0.303788032 2 1: GGA LYP 0 3 Ex 0.018455092 -0.053919454 0.072374546 2 1: GGA LYP 0 3 Ec 0.139045831 -0.084470424 0.223516255 2 1: GGA LYP 0 4 Ex -0.020725674 -0.053160108 0.032434434 2 1: GGA LYP 0 4 Ec -0.156153029 -0.503589668 0.347436639 2 1: GGA WC 0 1 Ex -0.140597715 -0.132218470 0.008379246 2 1: GGA WC 0 2 Ex -0.150732864 -0.159112108 0.008379243 2 1: GGA WC 0 3 Ex -0.009236821 -0.022358761 0.013121940 2 1: GGA WC 0 4 Ex 0.010373253 -0.005404594 0.015777847 2 1: GGA PBEJsJrLO 0 1 Ex -0.138792182 -0.127619918 0.011172264 2 1: GGA PBEJsJrLO 0 2 Ex -0.146973435 -0.158145697 0.011172262 2 1: GGA PBEJsJrLO 0 3 Ex -0.007456109 -0.024907372 0.017451263 2 1: GGA PBEJsJrLO 0 4 Ex 0.008373455 -0.012623875 0.020997329 2 1: GGA PBEJsJrHEG 0 1 Ex -0.122521219 -0.116854460 0.005666759 2 1: GGA PBEJsJrHEG 0 2 Ex -0.132630047 -0.138296804 0.005666757 2 1: GGA PBEJsJrHEG 0 3 Ex -0.009212833 -0.018061403 0.008848570 2 1: GGA PBEJsJrHEG 0 4 Ex 0.010346314 -0.000301214 0.010647528 2 1: GGA PBEGcGxLO 0 1 Ex -0.137258541 -0.124247260 0.013011280 2 1: GGA PBEGcGxLO 0 2 Ex -0.143944598 -0.156955877 0.013011278 2 1: GGA PBEGcGxLO 0 3 Ex -0.006093439 -0.026422400 0.020328960 2 1: GGA PBEGcGxLO 0 4 Ex 0.006843132 -0.017615033 0.024458165 2 1: GGA PBEGcGxHEG 0 1 Ex -0.121697883 -0.115001029 0.006696855 2 1: GGA PBEGcGxHEG 0 2 Ex -0.130997329 -0.137694182 0.006696853 2 1: GGA PBEGcGxHEG 0 3 Ex -0.008475190 -0.018933982 0.010458791 2 1: GGA PBEGcGxHEG 0 4 Ex 0.009517917 -0.003066652 0.012584569 2 1: GGA PBESOL 0 1 Ex -0.137258541 -0.124247260 0.013011280 2 1: GGA PBESOL 0 2 Ex -0.143944598 -0.156955877 0.013011278 2 1: GGA PBESOL 0 3 Ex -0.006093439 -0.026422400 0.020328960 2 1: GGA PBESOL 0 4 Ex 0.006843132 -0.017615033 0.024458165 2 1: GGA AM05 0 1 Ex -0.122721929 -0.158288635 0.035566706 2 1: GGA AM05 0 1 Ec -0.026069708 -0.026134108 0.000064400 2 1: GGA AM05 0 2 Ex -0.105745536 -0.070178830 0.035566706 2 1: GGA AM05 0 2 Ec -0.021826821 -0.021762421 0.000064400 2 1: GGA AM05 0 3 Ex 0.015471692 -0.038354050 0.053825742 2 1: GGA AM05 0 3 Ec 0.003866819 0.003967462 0.000100644 2 1: GGA AM05 0 4 Ex -0.017375217 -0.047928970 0.030553753 2 1: GGA AM05 0 4 Ec -0.004342564 -0.004221486 0.000121079 2 1: GGA PW86 0 1 Ex -0.168056662 -0.158805735 0.009250927 2 1: GGA PW86 0 2 Ex -0.152726290 -0.161977220 0.009250930 2 1: GGA PW86 0 3 Ex 0.013971566 -0.034980730 0.048952296 2 1: GGA PW86 0 4 Ex -0.015690527 -0.063799200 0.048108673 2 1: GGA B88 0 1 Ex -0.145935377 -0.211461939 0.065526562 2 1: GGA B88 0 2 Ex -0.125685596 -0.060159053 0.065526543 2 1: GGA B88 0 3 Ex 0.018454944 -0.053919189 0.072374132 2 1: GGA B88 0 4 Ex -0.020725507 -0.053159505 0.032433998 2 1: GGA C09 0 1 Ex -0.172347863 -0.156658768 0.015689096 2 1: GGA C09 0 2 Ex -0.181562064 -0.197251157 0.015689093 2 1: GGA C09 0 3 Ex -0.008397501 -0.032783772 0.024386271 2 1: GGA C09 0 4 Ex 0.009430669 -0.019948491 0.029379159 2 1: GGA BH 0 1 Ex -0.168242442 -0.160233757 0.008008685 2 1: GGA BH 0 2 Ex -0.154812382 -0.162821070 0.008008688 2 1: GGA BH 0 3 Ex 0.012239687 -0.034166984 0.046406672 2 1: GGA BH 0 4 Ex -0.013745570 -0.058980639 0.045235068 2 1: 1: iSpin dens gradDens 1: 1 0.001133432 0.008136166 0.007913391 -0.002145919 1: 2 0.000828154 0.004923184 0.004668237 0.008531684 1: 3 0.000003460 0.001353690 -0.001690321 0.002111772 1: 4 0.000107134 0.009286367 -0.000245850 0.002508686 1: GGA PW91 0 1 Ex -0.127386993 -0.134726813 0.007339820 2 1: GGA PW91 0 2 Ex -0.139049569 -0.131709748 0.007339821 2 1: GGA PW91 0 3 Ex 0.000132176 -0.006092625 0.006224800 2 1: GGA PW91 0 4 Ex 0.004092851 0.014751301 0.010658450 2 1: GGA PBE 0 1 Ex -0.228533484 -0.228305865 0.000227620 2 1: GGA PBE 0 2 Ex -0.204809531 -0.205037139 0.000227608 2 1: GGA PBE 0 3 Ex -0.000268871 -0.000037417 0.000231454 2 1: GGA PBE 0 4 Ex -0.008325657 -0.008657329 0.000331672 2 1: GGA revPBE 0 1 Ex -0.279293907 -0.278743689 0.000550218 2 1: GGA revPBE 0 2 Ex -0.249252826 -0.249803029 0.000550204 2 1: GGA revPBE 0 3 Ex -0.000340465 0.000201888 0.000542353 2 1: GGA revPBE 0 4 Ex -0.010542583 -0.011343893 0.000801310 2 1: GGA LYP 0 1 Ex -0.185458678 -0.098780893 0.086677785 2 1: GGA LYP 0 1 Ec -0.570805299 -0.353272506 0.217532792 2 1: GGA LYP 0 2 Ex -0.160432655 -0.247110441 0.086677785 2 1: GGA LYP 0 2 Ec -0.142046525 -0.359579318 0.217532793 2 1: GGA LYP 0 3 Ex -0.000283628 0.017696030 0.017979658 2 1: GGA LYP 0 3 Ec -0.004859256 -0.043260507 0.038401251 2 1: GGA LYP 0 4 Ex -0.008782604 -0.132857380 0.124074775 2 1: GGA LYP 0 4 Ec -0.150468122 -0.459157727 0.308689605 2 1: GGA WC 0 1 Ex -0.226948412 -0.226582563 0.000365849 2 1: GGA WC 0 2 Ex -0.203279465 -0.203645303 0.000365838 2 1: GGA WC 0 3 Ex -0.000268248 0.000010058 0.000278306 2 1: GGA WC 0 4 Ex -0.008306353 -0.008836481 0.000530128 2 1: GGA PBEJsJrLO 0 1 Ex -0.226554636 -0.226222245 0.000332390 2 1: GGA PBEJsJrLO 0 2 Ex -0.202634216 -0.202966595 0.000332379 2 1: GGA PBEJsJrLO 0 3 Ex -0.000271098 0.000058349 0.000329447 2 1: GGA PBEJsJrLO 0 4 Ex -0.008394605 -0.008878714 0.000484109 2 1: GGA PBEJsJrHEG 0 1 Ex -0.197413435 -0.197257807 0.000155628 2 1: GGA PBEJsJrHEG 0 2 Ex -0.177090712 -0.177246331 0.000155618 2 1: GGA PBEJsJrHEG 0 3 Ex -0.000230324 -0.000072028 0.000158295 2 1: GGA PBEJsJrHEG 0 4 Ex -0.007132033 -0.007358788 0.000226754 2 1: GGA PBEGcGxLO 0 1 Ex -0.225143387 -0.224734117 0.000409270 2 1: GGA PBEGcGxLO 0 2 Ex -0.201089754 -0.201499012 0.000409259 2 1: GGA PBEGcGxLO 0 3 Ex -0.000272607 0.000125762 0.000398369 2 1: GGA PBEGcGxLO 0 4 Ex -0.008441355 -0.009037225 0.000595870 2 1: GGA PBEGcGxHEG 0 1 Ex -0.196731395 -0.196539971 0.000191424 2 1: GGA PBEGcGxHEG 0 2 Ex -0.176339954 -0.176531367 0.000191414 2 1: GGA PBEGcGxHEG 0 3 Ex -0.000231103 -0.000038888 0.000192214 2 1: GGA PBEGcGxHEG 0 4 Ex -0.007156150 -0.007434999 0.000278849 2 1: GGA PBESOL 0 1 Ex -0.225143387 -0.224734117 0.000409270 2 1: GGA PBESOL 0 2 Ex -0.201089754 -0.201499012 0.000409259 2 1: GGA PBESOL 0 3 Ex -0.000272607 0.000125762 0.000398369 2 1: GGA PBESOL 0 4 Ex -0.008441355 -0.009037225 0.000595870 2 1: GGA AM05 0 1 Ex -0.152767127 -0.095932929 0.056834197 2 1: GGA AM05 0 2 Ex -0.132152156 -0.188986354 0.056834198 2 1: GGA AM05 0 3 Ex -0.000233636 0.011772037 0.012005672 2 1: GGA AM05 0 3 Ec 0.000058232 0.000056317 0.000001916 2 1: GGA AM05 0 4 Ex -0.007234595 -0.088596805 0.081362211 2 1: GGA PW86 0 1 Ex -0.223353766 -0.198562640 0.024791126 2 1: GGA PW86 0 2 Ex -0.194952309 -0.219743417 0.024791108 2 1: GGA PW86 0 3 Ex -0.000321883 0.005661927 0.005983810 2 1: GGA PW86 0 4 Ex -0.009967175 -0.045481406 0.035514231 2 1: GGA B88 0 1 Ex -0.185456621 -0.098779493 0.086677128 2 1: GGA B88 0 2 Ex -0.160431430 -0.247108525 0.086677094 2 1: GGA B88 0 3 Ex -0.000283618 0.017696105 0.017979723 2 1: GGA B88 0 4 Ex -0.008782312 -0.132855882 0.124073570 2 1: GGA C09 0 1 Ex -0.284649803 -0.286307566 0.001657764 2 1: GGA C09 0 2 Ex -0.249951186 -0.248293408 0.001657778 2 1: GGA C09 0 3 Ex -0.000393250 0.000543796 0.000937046 2 1: GGA C09 0 4 Ex -0.012177093 -0.009845328 0.002331766 2 1: GGA BH 0 1 Ex -0.225756671 -0.201730479 0.024026192 2 1: GGA BH 0 2 Ex -0.197596738 -0.221622912 0.024026173 2 1: GGA BH 0 3 Ex -0.000319145 0.005422622 0.005741767 2 1: GGA BH 0 4 Ex -0.009882415 -0.044298991 0.034416576 2 1: 1: iSpin dens gradDens 1: 1 0.000000000 -0.000000001 0.000000000 0.000000001 1: 2 0.000000000 0.000000002 0.000000000 -0.000000001 1: 3 0.000000000 0.000000002 -0.000000001 -0.000000000 1: 4 0.000000000 0.000000002 -0.000000001 -0.000000002 1: GGA LYP 0 1 Ex 0.000000000 -0.004009514 0.004009514 2 1: GGA LYP 0 1 Ec -0.000399843 -0.001206934 0.000807091 2 1: GGA LYP 0 2 Ex 0.000000000 -0.004009514 0.004009514 2 1: GGA LYP 0 2 Ec -0.000399843 -0.001206934 0.000807091 2 1: GGA AM05 0 1 Ex -0.023038960 0.811771855 0.834810816 2 1: GGA AM05 0 2 Ex -0.022981484 -0.857792300 0.834810816 2 1: GGA AM05 0 3 Ex 0.000794355 0.319393862 0.318599507 2 1: GGA AM05 0 4 Ex 0.000370894 -0.617300671 0.617671565 2 1: GGA PW86 0 1 Ex -0.010136000 0.027421968 0.037557967 2 1: GGA PW86 0 2 Ex -0.010128846 -0.047687240 0.037558394 2 1: GGA PW86 0 3 Ex 0.000098873 0.014391539 0.014292666 2 1: GGA PW86 0 4 Ex 0.000046165 -0.027651072 0.027697237 2 1: GGA B88 0 1 Ex -0.030126586 1.579456002 1.609582589 2 1: GGA B88 0 2 Ex -0.030043534 -1.639634021 1.609590487 2 1: GGA B88 0 3 Ex 0.001147841 0.615580844 0.614433003 2 1: GGA B88 0 4 Ex 0.000535940 -1.190627776 1.191163716 2 1: GGA BH 0 1 Ex -0.009998714 0.027050491 0.037049205 2 1: GGA BH 0 2 Ex -0.009991657 -0.047041283 0.037049626 2 1: GGA BH 0 3 Ex 0.000097533 0.014196590 0.014099057 2 1: GGA BH 0 4 Ex 0.000045539 -0.027276510 0.027322049 2 1: 1: iSpin dens gradDens 1: 1 1.917786045 -4.673231096 -4.136315021 -12.748841924 1: 2 1.775368832 6.675702482 15.711827234 6.202183980 1: 3 -0.050938230 -4.686275989 12.944867619 4.788671915 1: 4 0.142428659 -14.146602308 -10.562647373 -14.480169970 1: GGA PW91 0 1 Ex -1.429491870 -1.912553821 0.483061951 2 1: GGA PW91 0 2 Ex -1.432004337 -0.948942391 0.483061946 2 1: GGA PW91 0 3 Ex -0.000898632 0.016314078 0.017212710 2 1: GGA PW91 0 4 Ex 0.002512669 0.250180118 0.247667449 2 1: GGA PBE 0 1 Ex -1.443260027 -1.904030110 0.460770083 2 1: GGA PBE 0 2 Ex -1.470735067 -1.009964990 0.460770077 2 1: GGA PBE 0 3 Ex -0.009826971 -0.005474970 0.004352002 2 1: GGA PBE 0 4 Ex 0.027477248 0.259400152 0.231922904 2 1: GGA RPBE 0 1 Ex -1.318882341 -1.970122043 0.651239702 2 1: GGA RPBE 0 2 Ex -1.352282952 -0.701043256 0.651239696 2 1: GGA RPBE 0 3 Ex -0.011946365 0.005597942 0.017544307 2 1: GGA RPBE 0 4 Ex 0.033403296 0.365271455 0.331868159 2 1: GGA revPBE 0 1 Ex -1.324191285 -1.960798541 0.636607256 2 1: GGA revPBE 0 2 Ex -1.328844052 -0.692236802 0.636607250 2 1: GGA revPBE 0 3 Ex -0.001664151 0.026815526 0.028479677 2 1: GGA revPBE 0 4 Ex 0.004653141 0.333116593 0.328463452 2 1: GGA LYP 0 1 Ex -1.363425213 -1.940097319 0.576672106 2 1: GGA LYP 0 1 Ec -0.075008189 -0.045590293 0.029417896 2 1: GGA LYP 0 2 Ex -1.323487114 -0.746815008 0.576672106 2 1: GGA LYP 0 2 Ec -0.089762024 -0.119179920 0.029417896 2 1: GGA LYP 0 3 Ex 0.014284622 0.057063524 0.042778902 2 1: GGA LYP 0 3 Ec -0.005276990 -0.021497109 0.016220119 2 1: GGA LYP 0 4 Ex -0.039941309 0.263671029 0.303612339 2 1: GGA LYP 0 4 Ec 0.014755021 -0.005753713 0.020508734 2 1: GGA WC 0 1 Ex -1.417300440 -1.843877034 0.426576594 2 1: GGA WC 0 2 Ex -1.365440720 -0.938864132 0.426576589 2 1: GGA WC 0 3 Ex 0.018548617 0.056068473 0.037519856 2 1: GGA WC 0 4 Ex -0.051863888 0.174825808 0.226689696 2 1: GGA PBEJsJrLO 0 1 Ex -1.403600971 -1.823898266 0.420297296 2 1: GGA PBEJsJrLO 0 2 Ex -1.397988318 -0.977691028 0.420297290 2 1: GGA PBEJsJrLO 0 3 Ex 0.002007472 0.018701244 0.016693772 2 1: GGA PBEJsJrLO 0 4 Ex -0.005613104 0.210488951 0.216102055 2 1: GGA PBEJsJrHEG 0 1 Ex -1.473530801 -1.790097200 0.316566399 2 1: GGA PBEJsJrHEG 0 2 Ex -1.480418114 -1.163851720 0.316566394 2 1: GGA PBEJsJrHEG 0 3 Ex -0.002463379 0.000416908 0.002880287 2 1: GGA PBEJsJrHEG 0 4 Ex 0.006887867 0.166188387 0.159300521 2 1: GGA PBEGcGxLO 0 1 Ex -1.395490287 -1.785640219 0.390149932 2 1: GGA PBEGcGxLO 0 2 Ex -1.374497135 -0.984347208 0.390149927 2 1: GGA PBEGcGxLO 0 3 Ex 0.007508601 0.028955210 0.021446609 2 1: GGA PBEGcGxLO 0 4 Ex -0.020994839 0.181734556 0.202729395 2 1: GGA PBEGcGxHEG 0 1 Ex -1.455471068 -1.758801484 0.303330415 2 1: GGA PBEGcGxHEG 0 2 Ex -1.449531629 -1.146201218 0.303330411 2 1: GGA PBEGcGxHEG 0 3 Ex 0.002124354 0.010009985 0.007885632 2 1: GGA PBEGcGxHEG 0 4 Ex -0.005939917 0.148533260 0.154473178 2 1: GGA PBESOL 0 1 Ex -1.395490287 -1.785640219 0.390149932 2 1: GGA PBESOL 0 2 Ex -1.374497135 -0.984347208 0.390149927 2 1: GGA PBESOL 0 3 Ex 0.007508601 0.028955210 0.021446609 2 1: GGA PBESOL 0 4 Ex -0.020994839 0.181734556 0.202729395 2 1: GGA AM05 0 1 Ex -1.339655204 -1.658427184 0.318771980 2 1: GGA AM05 0 1 Ec -0.079514682 -0.075837045 0.003677637 2 1: GGA AM05 0 2 Ex -1.272836548 -0.954064567 0.318771980 2 1: GGA AM05 0 2 Ec -0.081393721 -0.085071358 0.003677637 2 1: GGA AM05 0 3 Ex 0.023898965 0.061019659 0.037120694 2 1: GGA AM05 0 3 Ec -0.000672074 -0.000198636 0.000473438 2 1: GGA AM05 0 4 Ex -0.066824027 0.105825006 0.172649033 2 1: GGA AM05 0 4 Ec 0.001879190 0.000209840 0.001669350 2 1: GGA PW86 0 1 Ex -1.519180896 -1.957330786 0.438149890 2 1: GGA PW86 0 2 Ex -1.534581935 -1.096432051 0.438149885 2 1: GGA PW86 0 3 Ex -0.005508475 0.000958212 0.006466687 2 1: GGA PW86 0 4 Ex 0.015402277 0.236772289 0.221370012 2 1: GGA B88 0 1 Ex -1.361444390 -1.937654312 0.576209922 2 1: GGA B88 0 2 Ex -1.321613562 -0.745403645 0.576209916 2 1: GGA B88 0 3 Ex 0.014246255 0.057004042 0.042757787 2 1: GGA B88 0 4 Ex -0.039834029 0.263539612 0.303373642 2 1: GGA C09 0 1 Ex -1.290712272 -1.776998014 0.486285742 2 1: GGA C09 0 2 Ex -1.201674897 -0.715389161 0.486285737 2 1: GGA C09 0 3 Ex 0.031845913 0.090980098 0.059134184 2 1: GGA C09 0 4 Ex -0.089044531 0.175227504 0.264272035 2 1: GGA BH 0 1 Ex -1.208428632 -1.810278959 0.601850327 2 1: GGA BH 0 2 Ex -1.085747353 -0.483897032 0.601850322 2 1: GGA BH 0 3 Ex 0.043879297 0.128376111 0.084496815 2 1: GGA BH 0 4 Ex -0.122691139 0.208429236 0.331120375 2 1: 1: iSpin dens gradDens 1: 1 0.088985179 0.651257847 -0.335558150 0.699917295 1: 2 0.087833528 0.542720461 -0.201115841 -0.078425602 1: 3 -0.000171136 0.139795743 0.517424151 -0.671834285 1: 4 -0.000191637 -0.076875027 0.043334504 0.145585591 1: GGA PW91 0 1 Ex -0.852044354 -0.068708937 0.783335418 2 1: GGA PW91 0 2 Ex -0.549629975 -1.332965405 0.783335430 2 1: GGA PW91 0 3 Ex 0.044939069 6.752042741 6.707103672 2 1: GGA PW91 0 4 Ex 0.050322276 -3.585543126 3.635865402 2 1: GGA PBE 0 1 Ex -0.744042751 0.420429880 1.164472631 2 1: GGA PBE 0 2 Ex -0.564211126 -1.728683768 1.164472643 2 1: GGA PBE 0 3 Ex 0.026723153 8.699462801 8.672739648 2 1: GGA PBE 0 4 Ex 0.029924294 -4.216071695 4.245995989 2 1: GGA RPBE 0 1 Ex -0.885339959 0.276106621 1.161446579 2 1: GGA RPBE 0 2 Ex -0.528846749 -1.690293340 1.161446591 2 1: GGA RPBE 0 3 Ex 0.052975235 9.650442392 9.597467157 2 1: GGA RPBE 0 4 Ex 0.059321087 -5.021572620 5.080893707 2 1: GGA revPBE 0 1 Ex -0.737826416 1.257261050 1.995087466 2 1: GGA revPBE 0 2 Ex -0.507984056 -2.503071535 1.995087478 2 1: GGA revPBE 0 3 Ex 0.034154796 14.444764823 14.410610026 2 1: GGA revPBE 0 4 Ex 0.038246166 -6.836001575 6.874247741 2 1: GGA LYP 0 1 Ex -0.514891899 2.530169047 3.045060947 2 1: GGA LYP 0 1 Ec -0.294848853 -0.730176574 0.435327721 2 1: GGA LYP 0 2 Ex -0.486097929 -3.531158876 3.045060947 2 1: GGA LYP 0 2 Ec -0.019900213 0.415427508 0.435327721 2 1: GGA LYP 0 3 Ex 0.004278812 20.305362582 20.301083770 2 1: GGA LYP 0 3 Ec 0.040857633 -2.719234599 2.760092232 2 1: GGA LYP 0 4 Ex 0.004791366 -8.974863946 8.979655313 2 1: GGA LYP 0 4 Ec 0.045751929 1.202521814 1.156769885 2 1: GGA WC 0 1 Ex -0.700448930 0.638931682 1.339380612 2 1: GGA WC 0 2 Ex -0.506820626 -1.846201249 1.339380622 2 1: GGA WC 0 3 Ex 0.028773353 9.876884043 9.848110691 2 1: GGA WC 0 4 Ex 0.032220085 -4.737852663 4.770072748 2 1: GGA PBEJsJrLO 0 1 Ex -0.683386836 0.591099867 1.274486703 2 1: GGA PBEJsJrLO 0 2 Ex -0.528124860 -1.802611574 1.274486714 2 1: GGA PBEJsJrLO 0 3 Ex 0.023072079 9.272394747 9.249322667 2 1: GGA PBEJsJrLO 0 4 Ex 0.025835862 -4.404495776 4.430331637 2 1: GGA PBEJsJrHEG 0 1 Ex -0.684869790 0.113608215 0.798478005 2 1: GGA PBEJsJrHEG 0 2 Ex -0.560533708 -1.359011723 0.798478015 2 1: GGA PBEJsJrHEG 0 3 Ex 0.018476462 5.966988683 5.948512221 2 1: GGA PBEJsJrHEG 0 4 Ex 0.020689739 -2.892234236 2.912923975 2 1: GGA PBEGcGxLO 0 1 Ex -0.650187710 0.661495626 1.311683337 2 1: GGA PBEGcGxLO 0 2 Ex -0.514858134 -1.826541481 1.311683347 2 1: GGA PBEGcGxLO 0 3 Ex 0.020110106 9.399587125 9.379477019 2 1: GGA PBEGcGxLO 0 4 Ex 0.022519076 -4.412276119 4.434795195 2 1: GGA PBEGcGxHEG 0 1 Ex -0.662260718 0.181920527 0.844181245 2 1: GGA PBEGcGxHEG 0 2 Ex -0.545614881 -1.389796137 0.844181256 2 1: GGA PBEGcGxHEG 0 3 Ex 0.017333684 6.219511747 6.202178063 2 1: GGA PBEGcGxHEG 0 4 Ex 0.019410069 -2.982715935 3.002126004 2 1: GGA PBESOL 0 1 Ex -0.650187710 0.661495626 1.311683337 2 1: GGA PBESOL 0 2 Ex -0.514858134 -1.826541481 1.311683347 2 1: GGA PBESOL 0 3 Ex 0.020110106 9.399587125 9.379477019 2 1: GGA PBESOL 0 4 Ex 0.022519076 -4.412276119 4.434795195 2 1: GGA AM05 0 1 Ex -0.454047209 1.518201097 1.972248305 2 1: GGA AM05 0 1 Ec -0.053664064 -0.062379197 0.008715133 2 1: GGA AM05 0 2 Ex -0.459260243 -2.431508548 1.972248305 2 1: GGA AM05 0 2 Ec -0.056084232 -0.047369099 0.008715133 2 1: GGA AM05 0 3 Ex -0.000774662 13.006759733 13.007534395 2 1: GGA AM05 0 3 Ec -0.000359639 -0.070913212 0.070553573 2 1: GGA AM05 0 4 Ex -0.000867458 -5.690760225 5.689892767 2 1: GGA AM05 0 4 Ec -0.000402720 0.036416380 0.036819100 2 1: GGA PW86 0 1 Ex -0.668994857 0.959637010 1.628631867 2 1: GGA PW86 0 2 Ex -0.581404109 -2.210035988 1.628631879 2 1: GGA PW86 0 3 Ex 0.013016070 11.264533520 11.251517450 2 1: GGA PW86 0 4 Ex 0.014575252 -5.139640003 5.154215255 2 1: GGA B88 0 1 Ex -0.514782290 2.529957592 3.044739882 2 1: GGA B88 0 2 Ex -0.486004164 -3.530744058 3.044739893 2 1: GGA B88 0 3 Ex 0.004276457 20.303231090 20.298954633 2 1: GGA B88 0 4 Ex 0.004788730 -8.973929107 8.978717837 2 1: GGA C09 0 1 Ex -0.487889001 2.232498889 2.720387890 2 1: GGA C09 0 2 Ex -0.431036965 -3.151424866 2.720387901 2 1: GGA C09 0 3 Ex 0.008448267 18.223665029 18.215216761 2 1: GGA C09 0 4 Ex 0.009460277 -8.083032072 8.092492349 2 1: GGA BH 0 1 Ex -0.673208471 1.358358588 2.031567058 2 1: GGA BH 0 2 Ex -0.388475507 -2.420042576 2.031567069 2 1: GGA BH 0 3 Ex 0.042311593 15.063289315 15.020977721 2 1: GGA BH 0 4 Ex 0.047380058 -7.262328565 7.309708623 2 1: 1: iSpin dens gradDens 1: 1 0.747633219 -2.289390578 9.258229308 -1.766202917 1: 2 1.225320015 9.502884405 5.318149209 -6.697523880 1: 3 0.231004294 7.936173671 -5.821049335 -4.816458735 1: 4 -0.167674060 -2.417226224 6.111543842 -1.135523970 1: GGA PW91 0 1 Ex -1.711588181 -1.722183819 0.010595638 2 1: GGA PW91 0 2 Ex -1.352551806 -1.341956170 0.010595637 2 1: GGA PW91 0 3 Ex 0.173626202 0.060824648 0.112801554 2 1: GGA PW91 0 4 Ex -0.126026273 -0.266339854 0.140313581 2 1: GGA PBE 0 1 Ex -1.440308233 -1.488607593 0.048299361 2 1: GGA PBE 0 2 Ex -1.290671406 -1.242372047 0.048299359 2 1: GGA PBE 0 3 Ex 0.072362790 -0.063528646 0.135891436 2 1: GGA PBE 0 4 Ex -0.052524404 -0.170941793 0.118417390 2 1: GGA RPBE 0 1 Ex -1.673979626 -1.711944823 0.037965197 2 1: GGA RPBE 0 2 Ex -1.254534609 -1.216569412 0.037965197 2 1: GGA RPBE 0 3 Ex 0.202839184 0.034274539 0.168564645 2 1: GGA RPBE 0 4 Ex -0.147230465 -0.325382188 0.178151723 2 1: GGA revPBE 0 1 Ex -1.445357174 -1.526773753 0.081416579 2 1: GGA revPBE 0 2 Ex -1.221642846 -1.140226266 0.081416580 2 1: GGA revPBE 0 3 Ex 0.108185889 -0.077630492 0.185816381 2 1: GGA revPBE 0 4 Ex -0.078526537 -0.218551602 0.140025065 2 1: GGA LYP 0 1 Ex -1.037817490 -1.183769837 0.145952348 2 1: GGA LYP 0 1 Ec -0.195474817 -0.158081876 0.037392941 2 1: GGA LYP 0 2 Ex -1.180177388 -1.034225040 0.145952348 2 1: GGA LYP 0 2 Ec -0.097922715 -0.135315655 0.037392941 2 1: GGA LYP 0 3 Ex -0.068843745 -0.272058249 0.203214505 2 1: GGA LYP 0 3 Ec 0.047175167 0.038900457 0.008274710 2 1: GGA LYP 0 4 Ex 0.049970111 -0.022096306 0.072066417 2 1: GGA LYP 0 4 Ec -0.034242012 -0.098906461 0.064664449 2 1: GGA WC 0 1 Ex -1.394819120 -1.443456181 0.048637060 2 1: GGA WC 0 2 Ex -1.301268619 -1.252631559 0.048637060 2 1: GGA WC 0 3 Ex 0.045240035 -0.067142635 0.112382670 2 1: GGA WC 0 4 Ex -0.032837400 -0.118385761 0.085548361 2 1: GGA PBEJsJrLO 0 1 Ex -1.344090312 -1.396101239 0.052010926 2 1: GGA PBEJsJrLO 0 2 Ex -1.258591780 -1.206580855 0.052010925 2 1: GGA PBEJsJrLO 0 3 Ex 0.041346188 -0.081295822 0.122642010 2 1: GGA PBEJsJrLO 0 4 Ex -0.030011058 -0.124887791 0.094876734 2 1: GGA PBEJsJrHEG 0 1 Ex -1.337859738 -1.370989727 0.033129989 2 1: GGA PBEJsJrHEG 0 2 Ex -1.298847429 -1.265717441 0.033129987 2 1: GGA PBEJsJrHEG 0 3 Ex 0.018865941 -0.074517061 0.093383002 2 1: GGA PBEJsJrHEG 0 4 Ex -0.013693810 -0.095155416 0.081461606 2 1: GGA PBEGcGxLO 0 1 Ex -1.290955652 -1.344618585 0.053662933 2 1: GGA PBEGcGxLO 0 2 Ex -1.248846892 -1.195183959 0.053662932 2 1: GGA PBEGcGxLO 0 3 Ex 0.020363352 -0.093865904 0.114229256 2 1: GGA PBEGcGxLO 0 4 Ex -0.014780703 -0.095713996 0.080933293 2 1: GGA PBEGcGxHEG 0 1 Ex -1.301990227 -1.336580359 0.034590133 2 1: GGA PBEGcGxHEG 0 2 Ex -1.284902279 -1.250312148 0.034590131 2 1: GGA PBEGcGxHEG 0 3 Ex 0.008263551 -0.080469776 0.088733327 2 1: GGA PBEGcGxHEG 0 4 Ex -0.005998084 -0.078973938 0.072975854 2 1: GGA PBESOL 0 1 Ex -1.290955652 -1.344618585 0.053662933 2 1: GGA PBESOL 0 2 Ex -1.248846892 -1.195183959 0.053662932 2 1: GGA PBESOL 0 3 Ex 0.020363352 -0.093865904 0.114229256 2 1: GGA PBESOL 0 4 Ex -0.014780703 -0.095713996 0.080933293 2 1: GGA AM05 0 1 Ex -0.932339800 -1.026189819 0.093850019 2 1: GGA AM05 0 1 Ec -0.085167829 -0.084871105 0.000296724 2 1: GGA AM05 0 2 Ex -1.154092906 -1.060242888 0.093850018 2 1: GGA AM05 0 2 Ec -0.068003632 -0.068300356 0.000296724 2 1: GGA AM05 0 3 Ex -0.107237462 -0.220940916 0.113703454 2 1: GGA AM05 0 3 Ec 0.008300424 0.009599681 0.001299257 2 1: GGA AM05 0 4 Ex 0.077838123 0.054873754 0.022964369 2 1: GGA AM05 0 4 Ec -0.006024848 -0.004657532 0.001367316 2 1: GGA PW86 0 1 Ex -1.308842987 -1.386035780 0.077192793 2 1: GGA PW86 0 2 Ex -1.319015323 -1.241822531 0.077192792 2 1: GGA PW86 0 3 Ex -0.004919234 -0.151774383 0.146855149 2 1: GGA PW86 0 4 Ex 0.003570617 -0.088794198 0.092364816 2 1: GGA B88 0 1 Ex -1.036913684 -1.182803520 0.145889836 2 1: GGA B88 0 2 Ex -1.178897821 -1.033007983 0.145889838 2 1: GGA B88 0 3 Ex -0.068662030 -0.271763215 0.203101185 2 1: GGA B88 0 4 Ex 0.049838214 -0.022161134 0.071999347 2 1: GGA C09 0 1 Ex -1.063133662 -1.179039678 0.115906016 2 1: GGA C09 0 2 Ex -1.160065253 -1.044159235 0.115906018 2 1: GGA C09 0 3 Ex -0.046875095 -0.203118733 0.156243638 2 1: GGA C09 0 4 Ex 0.034024205 -0.016130037 0.050154242 2 1: GGA BH 0 1 Ex -1.305890082 -1.382037894 0.076147812 2 1: GGA BH 0 2 Ex -1.173362822 -1.097215009 0.076147813 2 1: GGA BH 0 3 Ex 0.064088785 -0.084036474 0.148125259 2 1: GGA BH 0 4 Ex -0.046518731 -0.142121894 0.095603162 2 1: 1: iSpin dens gradDens 1: 1 0.006264646 -0.050713526 -0.045842509 -0.053065701 1: 2 0.004610547 -0.038386926 -0.053360174 -0.028485090 1: 3 -0.002799577 -0.018535931 -0.000404846 0.000770491 1: 4 -0.001171482 0.043569316 0.046488698 -0.033526436 1: GGA PW91 0 1 Ex -0.414466124 -0.406941911 0.007524212 2 1: GGA PW91 0 2 Ex -0.258562064 -0.266086286 0.007524221 2 1: GGA PW91 0 3 Ex 0.263868923 0.325946308 0.062077384 2 1: GGA PW91 0 4 Ex 0.110415827 -0.032623117 0.143038944 2 1: GGA PBE 0 1 Ex -0.366718905 -0.367611549 0.000892644 2 1: GGA PBE 0 2 Ex -0.336289036 -0.335396408 0.000892628 2 1: GGA PBE 0 3 Ex 0.051502808 0.044621784 0.006881023 2 1: GGA PBE 0 4 Ex 0.021551326 0.037365235 0.015813909 2 1: GGA RPBE 0 1 Ex -0.398068185 -0.398070767 0.000002582 2 1: GGA RPBE 0 2 Ex -0.355195924 -0.355193359 0.000002565 2 1: GGA RPBE 0 3 Ex 0.072561660 0.072542433 0.000019228 2 1: GGA RPBE 0 4 Ex 0.030363393 0.030407530 0.000044138 2 1: GGA revPBE 0 1 Ex -0.425452141 -0.427400243 0.001948102 2 1: GGA revPBE 0 2 Ex -0.399755741 -0.397807660 0.001948081 2 1: GGA revPBE 0 3 Ex 0.043491372 0.028430666 0.015060706 2 1: GGA revPBE 0 4 Ex 0.018198944 0.052815313 0.034616369 2 1: GGA LYP 0 1 Ex -0.284614100 -0.261890689 0.022723410 2 1: GGA LYP 0 1 Ec -1.661739002 -1.805519841 0.143780839 2 1: GGA LYP 0 2 Ex -0.295953364 -0.318676775 0.022723410 2 1: GGA LYP 0 2 Ec -2.351662340 -2.207881500 0.143780840 2 1: GGA LYP 0 3 Ex -0.019191801 -0.061002477 0.041810676 2 1: GGA LYP 0 3 Ec -1.167701017 -1.582668498 0.414967481 2 1: GGA LYP 0 4 Ex -0.008030800 0.107929696 0.115960496 2 1: GGA LYP 0 4 Ec -0.488623942 0.401547485 0.890171427 2 1: GGA WC 0 1 Ex -0.364468094 -0.365357441 0.000889347 2 1: GGA WC 0 2 Ex -0.334614775 -0.333725444 0.000889331 2 1: GGA WC 0 3 Ex 0.050526992 0.043552166 0.006974826 2 1: GGA WC 0 4 Ex 0.021142996 0.037183400 0.016040404 2 1: GGA PBEJsJrLO 0 1 Ex -0.355237196 -0.356435302 0.001198105 2 1: GGA PBEJsJrLO 0 2 Ex -0.329315341 -0.328117252 0.001198089 2 1: GGA PBEJsJrLO 0 3 Ex 0.043872957 0.034615337 0.009257620 2 1: GGA PBEJsJrLO 0 4 Ex 0.018358618 0.039636406 0.021277788 2 1: GGA PBEJsJrHEG 0 1 Ex -0.321025321 -0.321636107 0.000610786 2 1: GGA PBEJsJrHEG 0 2 Ex -0.292650100 -0.292039328 0.000610772 2 1: GGA PBEJsJrHEG 0 3 Ex 0.048025299 0.043317116 0.004708183 2 1: GGA PBEJsJrHEG 0 4 Ex 0.020096164 0.030916461 0.010820297 2 1: GGA PBEGcGxLO 0 1 Ex -0.347729282 -0.349119615 0.001390333 2 1: GGA PBEGcGxLO 0 2 Ex -0.324736245 -0.323345928 0.001390317 2 1: GGA PBEGcGxLO 0 3 Ex 0.038915909 0.028153869 0.010762040 2 1: GGA PBEGcGxLO 0 4 Ex 0.016284344 0.041021645 0.024737301 2 1: GGA PBEGcGxHEG 0 1 Ex -0.316963927 -0.317683924 0.000719997 2 1: GGA PBEGcGxHEG 0 2 Ex -0.290186190 -0.289466207 0.000719983 2 1: GGA PBEGcGxHEG 0 3 Ex 0.045321543 0.039765002 0.005556541 2 1: GGA PBEGcGxHEG 0 4 Ex 0.018964778 0.031735359 0.012770581 2 1: GGA PBESOL 0 1 Ex -0.347729282 -0.349119615 0.001390333 2 1: GGA PBESOL 0 2 Ex -0.324736245 -0.323345928 0.001390317 2 1: GGA PBESOL 0 3 Ex 0.038915909 0.028153869 0.010762040 2 1: GGA PBESOL 0 4 Ex 0.016284344 0.041021645 0.024737301 2 1: GGA AM05 0 1 Ex -0.238721633 -0.224625880 0.014095753 2 1: GGA AM05 0 1 Ec -0.036168923 -0.036164740 0.000004183 2 1: GGA AM05 0 2 Ex -0.247446246 -0.261541998 0.014095753 2 1: GGA AM05 0 2 Ec -0.043531974 -0.043536157 0.000004183 2 1: GGA AM05 0 3 Ex -0.014766480 -0.044681033 0.029914553 2 1: GGA AM05 0 3 Ec -0.012462025 -0.012429431 0.000032594 2 1: GGA AM05 0 4 Ex -0.006179027 0.075261413 0.081440440 2 1: GGA AM05 0 4 Ec -0.005214729 -0.005289669 0.000074940 2 1: GGA PW86 0 1 Ex -0.351966084 -0.348600767 0.003365317 2 1: GGA PW86 0 2 Ex -0.353773124 -0.357138465 0.003365341 2 1: GGA PW86 0 3 Ex -0.003058431 -0.027497879 0.024439448 2 1: GGA PW86 0 4 Ex -0.001279799 0.059500840 0.060780638 2 1: GGA B88 0 1 Ex -0.284603582 -0.261880259 0.022723324 2 1: GGA B88 0 2 Ex -0.295943875 -0.318667239 0.022723364 2 1: GGA B88 0 3 Ex -0.019193540 -0.061002669 0.041809129 2 1: GGA B88 0 4 Ex -0.008031528 0.107925194 0.115956721 2 1: GGA C09 0 1 Ex -0.435654795 -0.437557034 0.001902239 2 1: GGA C09 0 2 Ex -0.407170231 -0.405268013 0.001902218 2 1: GGA C09 0 3 Ex 0.048210363 0.033997825 0.014212539 2 1: GGA C09 0 4 Ex 0.020173604 0.052795424 0.032621820 2 1: GGA BH 0 1 Ex -0.357682377 -0.354295471 0.003386906 2 1: GGA BH 0 2 Ex -0.356437320 -0.359824250 0.003386929 2 1: GGA BH 0 3 Ex 0.002107268 -0.021087600 0.023194868 2 1: GGA BH 0 4 Ex 0.000881785 0.058703400 0.057821615 2 1: 1: iSpin dens gradDens 1: 1 1.329543175 -2.718844620 2.108228695 -5.750575277 1: 2 1.036661424 -2.948366430 -3.408590132 7.756384047 1: 3 0.033580387 1.887861733 4.947897896 1.321180513 1: 4 0.133980128 -6.011190247 1.403576936 2.832298879 1: GGA PW91 0 1 Ex -1.283892290 -1.398635074 0.114742783 2 1: GGA PW91 0 2 Ex -1.167522968 -1.052780181 0.114742786 2 1: GGA PW91 0 3 Ex -0.013342336 -0.088624019 0.075281683 2 1: GGA PW91 0 4 Ex -0.053233691 0.091049112 0.144282804 2 1: GGA PBE 0 1 Ex -1.274692518 -1.395555779 0.120863260 2 1: GGA PBE 0 2 Ex -1.154555467 -1.033692204 0.120863264 2 1: GGA PBE 0 3 Ex -0.013774326 -0.093033280 0.079258955 2 1: GGA PBE 0 4 Ex -0.054957256 0.097012110 0.151969366 2 1: GGA RPBE 0 1 Ex -1.259742281 -1.402860476 0.143118195 2 1: GGA RPBE 0 2 Ex -1.130687950 -0.987569752 0.143118198 2 1: GGA RPBE 0 3 Ex -0.014796737 -0.108582813 0.093786076 2 1: GGA RPBE 0 4 Ex -0.059036508 0.120898636 0.179935144 2 1: GGA revPBE 0 1 Ex -1.263991282 -1.400896564 0.136905283 2 1: GGA revPBE 0 2 Ex -1.137362403 -1.000457117 0.136905286 2 1: GGA revPBE 0 3 Ex -0.014518647 -0.104248632 0.089729985 2 1: GGA revPBE 0 4 Ex -0.057926973 0.114200823 0.172127796 2 1: GGA LYP 0 1 Ex -1.283057245 -1.401317865 0.118260620 2 1: GGA LYP 0 1 Ec -0.055985497 -0.040541934 0.015443562 2 1: GGA LYP 0 2 Ex -1.164861522 -1.046600902 0.118260620 2 1: GGA LYP 0 2 Ec -0.061604040 -0.077047602 0.015443562 2 1: GGA LYP 0 3 Ex -0.013551742 -0.091128904 0.077577162 2 1: GGA LYP 0 3 Ec 0.000644195 0.010646718 0.010002524 2 1: GGA LYP 0 4 Ex -0.054069187 0.094633908 0.148703095 2 1: GGA LYP 0 4 Ec 0.002570229 -0.016816657 0.019386885 2 1: GGA WC 0 1 Ex -1.303351927 -1.387962401 0.084610474 2 1: GGA WC 0 2 Ex -1.193725291 -1.109114815 0.084610477 2 1: GGA WC 0 3 Ex -0.012569253 -0.068128053 0.055558800 2 1: GGA WC 0 4 Ex -0.050149217 0.056255554 0.106404771 2 1: GGA PBEJsJrLO 0 1 Ex -1.295100762 -1.388016046 0.092915284 2 1: GGA PBEJsJrLO 0 2 Ex -1.174688917 -1.081773629 0.092915288 2 1: GGA PBEJsJrLO 0 3 Ex -0.013805832 -0.074708104 0.060902272 2 1: GGA PBEJsJrLO 0 4 Ex -0.055082962 0.061738277 0.116821239 2 1: GGA PBEJsJrHEG 0 1 Ex -1.301598580 -1.384803383 0.083204803 2 1: GGA PBEJsJrHEG 0 2 Ex -1.185098097 -1.101893291 0.083204806 2 1: GGA PBEJsJrHEG 0 3 Ex -0.013357375 -0.067921218 0.054563843 2 1: GGA PBEJsJrHEG 0 4 Ex -0.053293691 0.051325301 0.104618992 2 1: GGA PBEGcGxLO 0 1 Ex -1.304935024 -1.384291930 0.079356906 2 1: GGA PBEGcGxLO 0 2 Ex -1.185211952 -1.105855043 0.079356909 2 1: GGA PBEGcGxLO 0 3 Ex -0.013726861 -0.065731946 0.052005086 2 1: GGA PBEGcGxLO 0 4 Ex -0.054767880 0.045004024 0.099771904 2 1: GGA PBEGcGxHEG 0 1 Ex -1.309508942 -1.381896000 0.072387059 2 1: GGA PBEGcGxHEG 0 2 Ex -1.192674519 -1.120287457 0.072387062 2 1: GGA PBEGcGxHEG 0 3 Ex -0.013395662 -0.060851965 0.047456303 2 1: GGA PBEGcGxHEG 0 4 Ex -0.053446454 0.037567282 0.091013736 2 1: GGA PBESOL 0 1 Ex -1.304935024 -1.384291930 0.079356906 2 1: GGA PBESOL 0 2 Ex -1.185211952 -1.105855043 0.079356909 2 1: GGA PBESOL 0 3 Ex -0.013726861 -0.065731946 0.052005086 2 1: GGA PBESOL 0 4 Ex -0.054767880 0.045004024 0.099771904 2 1: GGA AM05 0 1 Ex -1.334078590 -1.373567676 0.039489086 2 1: GGA AM05 0 1 Ec -0.082862320 -0.079322662 0.003539659 2 1: GGA AM05 0 2 Ex -1.210371432 -1.170882346 0.039489086 2 1: GGA AM05 0 2 Ec -0.092607468 -0.096147126 0.003539659 2 1: GGA AM05 0 3 Ex -0.014183657 -0.039968468 0.025784812 2 1: GGA AM05 0 3 Ec 0.001117331 0.003456463 0.002339132 2 1: GGA AM05 0 4 Ex -0.056590418 -0.006966041 0.049624377 2 1: GGA AM05 0 4 Ec 0.004457963 0.000002828 0.004455136 2 1: GGA PW86 0 1 Ex -1.223966475 -1.364923710 0.140957235 2 1: GGA PW86 0 2 Ex -1.120968034 -0.980010795 0.140957239 2 1: GGA PW86 0 3 Ex -0.011809297 -0.104405947 0.092596650 2 1: GGA PW86 0 4 Ex -0.047117119 0.130157973 0.177275092 2 1: GGA B88 0 1 Ex -1.281736673 -1.399946910 0.118210236 2 1: GGA B88 0 2 Ex -1.163830838 -1.045620599 0.118210240 2 1: GGA B88 0 3 Ex -0.013518505 -0.091062315 0.077543809 2 1: GGA B88 0 4 Ex -0.053936576 0.094703144 0.148639720 2 1: GGA C09 0 1 Ex -1.312905941 -1.382148518 0.069242577 2 1: GGA C09 0 2 Ex -1.191532120 -1.122289540 0.069242580 2 1: GGA C09 0 3 Ex -0.013916128 -0.059263021 0.045346893 2 1: GGA C09 0 4 Ex -0.055523022 0.031525085 0.087048107 2 1: GGA BH 0 1 Ex -1.309761082 -1.384035342 0.074274260 2 1: GGA BH 0 2 Ex -1.186564553 -1.112290290 0.074274263 2 1: GGA BH 0 3 Ex -0.014125110 -0.062758710 0.048633600 2 1: GGA BH 0 4 Ex -0.056356829 0.037014700 0.093371529 2 1: 1: iSpin dens gradDens 1: 1 0.296951637 -2.714165540 -0.549283373 -1.460651500 1: 2 0.260839825 0.752722750 2.132734314 -0.262687858 1: 3 0.023151709 -0.288257456 -2.095369114 0.269763646 1: 4 -0.077305335 0.012811106 -0.004145622 0.936752474 1: GGA PW91 0 1 Ex -0.764360847 -1.130722810 0.366361963 2 1: GGA PW91 0 2 Ex -0.741726999 -0.375365019 0.366361980 2 1: GGA PW91 0 3 Ex -0.014510827 -0.246788685 0.232277858 2 1: GGA PW91 0 4 Ex 0.048452766 -0.106680452 0.155133218 2 1: GGA PBE 0 1 Ex -0.768948007 -1.133529785 0.364581779 2 1: GGA PBE 0 2 Ex -0.754374811 -0.389793016 0.364581796 2 1: GGA PBE 0 3 Ex -0.009343048 -0.212126125 0.202783077 2 1: GGA PBE 0 4 Ex 0.031197154 -0.114687058 0.145884212 2 1: GGA RPBE 0 1 Ex -0.714251132 -1.201817457 0.487566326 2 1: GGA RPBE 0 2 Ex -0.699133176 -0.211566833 0.487566344 2 1: GGA RPBE 0 3 Ex -0.009692300 -0.316594346 0.306902047 2 1: GGA RPBE 0 4 Ex 0.032363333 -0.173427864 0.205791197 2 1: GGA revPBE 0 1 Ex -0.714033071 -1.184031266 0.469998195 2 1: GGA revPBE 0 2 Ex -0.691596375 -0.221598162 0.469998214 2 1: GGA revPBE 0 3 Ex -0.014384430 -0.330487434 0.316103003 2 1: GGA revPBE 0 4 Ex 0.048030718 -0.156412698 0.204443416 2 1: GGA LYP 0 1 Ex -0.730735965 -1.144189801 0.413453836 2 1: GGA LYP 0 1 Ec -0.075935188 -0.100738671 0.024803483 2 1: GGA LYP 0 2 Ex -0.696001216 -0.282547380 0.413453836 2 1: GGA LYP 0 2 Ec -0.088346506 -0.063543023 0.024803483 2 1: GGA LYP 0 3 Ex -0.022268858 -0.333018512 0.310749653 2 1: GGA LYP 0 3 Ec 0.007957043 0.088261844 0.080304801 2 1: GGA LYP 0 4 Ex 0.074357428 -0.115275916 0.189633344 2 1: GGA LYP 0 4 Ec -0.026569177 -0.008312428 0.018256748 2 1: GGA WC 0 1 Ex -0.761155658 -1.058627293 0.297471635 2 1: GGA WC 0 2 Ex -0.721661420 -0.424189769 0.297471651 2 1: GGA WC 0 3 Ex -0.025320223 -0.264820353 0.239500131 2 1: GGA WC 0 4 Ex 0.084546168 -0.056659560 0.141205727 2 1: GGA PBEJsJrLO 0 1 Ex -0.752880483 -1.066118756 0.313238273 2 1: GGA PBEJsJrLO 0 2 Ex -0.727457794 -0.414219504 0.313238290 2 1: GGA PBEJsJrLO 0 3 Ex -0.016298786 -0.221664138 0.205365352 2 1: GGA PBEJsJrLO 0 4 Ex 0.054422899 -0.080242561 0.134665461 2 1: GGA PBEJsJrHEG 0 1 Ex -0.785106635 -1.035767783 0.250661147 2 1: GGA PBEJsJrHEG 0 2 Ex -0.764048640 -0.513387477 0.250661163 2 1: GGA PBEJsJrHEG 0 3 Ex -0.013500530 -0.152641717 0.139141188 2 1: GGA PBEJsJrHEG 0 4 Ex 0.045079306 -0.055137184 0.100216490 2 1: GGA PBEGcGxLO 0 1 Ex -0.749931807 -1.032603351 0.282671544 2 1: GGA PBEGcGxLO 0 2 Ex -0.719660210 -0.436988650 0.282671560 2 1: GGA PBEGcGxLO 0 3 Ex -0.019407479 -0.219401610 0.199994132 2 1: GGA PBEGcGxLO 0 4 Ex 0.064803061 -0.061114454 0.125917515 2 1: GGA PBEGcGxHEG 0 1 Ex -0.777707312 -1.009837192 0.232129880 2 1: GGA PBEGcGxHEG 0 2 Ex -0.752391046 -0.520261151 0.232129895 2 1: GGA PBEGcGxHEG 0 3 Ex -0.016230557 -0.157820345 0.141589788 2 1: GGA PBEGcGxHEG 0 4 Ex 0.054195076 -0.042426455 0.096621531 2 1: GGA PBESOL 0 1 Ex -0.749931807 -1.032603351 0.282671544 2 1: GGA PBESOL 0 2 Ex -0.719660210 -0.436988650 0.282671560 2 1: GGA PBESOL 0 3 Ex -0.019407479 -0.219401610 0.199994132 2 1: GGA PBESOL 0 4 Ex 0.064803061 -0.061114454 0.125917515 2 1: GGA AM05 0 1 Ex -0.724512780 -0.927869133 0.203356353 2 1: GGA AM05 0 1 Ec -0.065999373 -0.059829578 0.006169795 2 1: GGA AM05 0 2 Ex -0.680004654 -0.476648301 0.203356353 2 1: GGA AM05 0 2 Ec -0.069949230 -0.076119025 0.006169795 2 1: GGA AM05 0 3 Ex -0.028534686 -0.222758265 0.194223579 2 1: GGA AM05 0 3 Ec 0.002532300 0.003773967 0.001241667 2 1: GGA AM05 0 4 Ex 0.095279507 -0.010384494 0.105664001 2 1: GGA AM05 0 4 Ec -0.008455544 -0.006642630 0.001812914 2 1: GGA PW86 0 1 Ex -0.798312596 -1.159157670 0.360845074 2 1: GGA PW86 0 2 Ex -0.783051778 -0.422206686 0.360845092 2 1: GGA PW86 0 3 Ex -0.009783890 -0.203037965 0.193254075 2 1: GGA PW86 0 4 Ex 0.032669162 -0.109488500 0.142157662 2 1: GGA B88 0 1 Ex -0.730432274 -1.143788660 0.413356387 2 1: GGA B88 0 2 Ex -0.695731368 -0.282374964 0.413356404 2 1: GGA B88 0 3 Ex -0.022247160 -0.332945973 0.310698812 2 1: GGA B88 0 4 Ex 0.074284977 -0.115310364 0.189595341 2 1: GGA C09 0 1 Ex -0.700381174 -1.015288351 0.314907177 2 1: GGA C09 0 2 Ex -0.649691629 -0.334784436 0.314907193 2 1: GGA C09 0 3 Ex -0.032497666 -0.331439322 0.298941656 2 1: GGA C09 0 4 Ex 0.108512203 -0.054567661 0.163079864 2 1: GGA BH 0 1 Ex -0.663295800 -1.037195567 0.373899767 2 1: GGA BH 0 2 Ex -0.601450911 -0.227551127 0.373899784 2 1: GGA BH 0 3 Ex -0.039649489 -0.428075572 0.388426082 2 1: GGA BH 0 4 Ex 0.132392689 -0.071264997 0.203657686 2 1: 1: iSpin dens gradDens 1: 1 0.143587779 -0.817255502 -0.198622860 0.924354616 1: 2 0.161562054 0.253671552 -1.462384510 1.452352356 1: 3 -0.120548433 0.070981119 1.166405009 0.980036192 1: 4 -0.012081919 -0.206745196 -0.271358202 0.001587668 1: GGA PW91 0 1 Ex -0.403705730 -0.339843836 0.063861895 2 1: GGA PW91 0 2 Ex -0.449937796 -0.513799678 0.063861882 2 1: GGA PW91 0 3 Ex 0.310065530 0.310371108 0.000305578 2 1: GGA PW91 0 4 Ex 0.031076196 -0.019476445 0.050552641 2 1: GGA PBE 0 1 Ex -0.720046901 -0.657737940 0.062308961 2 1: GGA PBE 0 2 Ex -0.723317623 -0.785626572 0.062308949 2 1: GGA PBE 0 3 Ex 0.021935815 0.022326009 0.000390194 2 1: GGA PBE 0 4 Ex 0.002198508 -0.048043268 0.050241776 2 1: GGA RPBE 0 1 Ex -0.688420556 -0.601040108 0.087380448 2 1: GGA RPBE 0 2 Ex -0.685974106 -0.773354540 0.087380435 2 1: GGA RPBE 0 3 Ex -0.016407655 -0.015865025 0.000542630 2 1: GGA RPBE 0 4 Ex -0.001644451 -0.072056598 0.070412147 2 1: GGA revPBE 0 1 Ex -0.780533852 -0.697925051 0.082608802 2 1: GGA revPBE 0 2 Ex -0.766904457 -0.849513245 0.082608788 2 1: GGA revPBE 0 3 Ex -0.091408544 -0.090887766 0.000520777 2 1: GGA revPBE 0 4 Ex -0.009161385 -0.075806110 0.066644725 2 1: GGA LYP 0 1 Ex -0.714189180 -0.659700194 0.054488986 2 1: GGA LYP 0 1 Ec -0.745679568 -0.628876485 0.116803083 2 1: GGA LYP 0 2 Ex -0.713901997 -0.768390983 0.054488986 2 1: GGA LYP 0 2 Ec -0.681796910 -0.798599993 0.116803083 2 1: GGA LYP 0 3 Ex -0.001926054 0.000960080 0.002886134 2 1: GGA LYP 0 3 Ec -0.428443114 -0.431350496 0.002907383 2 1: GGA LYP 0 4 Ex -0.000193038 -0.069521345 0.069328307 2 1: GGA LYP 0 4 Ec -0.042940542 -0.100815865 0.057875322 2 1: GGA WC 0 1 Ex -0.717043749 -0.664913871 0.052129878 2 1: GGA WC 0 2 Ex -0.720211114 -0.772340980 0.052129866 2 1: GGA WC 0 3 Ex 0.021242634 0.021571353 0.000328719 2 1: GGA WC 0 4 Ex 0.002129035 -0.039927650 0.042056685 2 1: GGA PBEJsJrLO 0 1 Ex -0.711123760 -0.656238364 0.054885397 2 1: GGA PBEJsJrLO 0 2 Ex -0.713264809 -0.768150194 0.054885384 2 1: GGA PBEJsJrLO 0 3 Ex 0.014359416 0.014704960 0.000345544 2 1: GGA PBEJsJrLO 0 4 Ex 0.001439167 -0.042835084 0.044274251 2 1: GGA PBEJsJrHEG 0 1 Ex -0.677035405 -0.634211012 0.042824394 2 1: GGA PBEJsJrHEG 0 2 Ex -0.688930438 -0.731754820 0.042824382 2 1: GGA PBEJsJrHEG 0 3 Ex 0.079776656 0.080044819 0.000268163 2 1: GGA PBEJsJrHEG 0 4 Ex 0.007995584 -0.026535015 0.034530599 2 1: GGA PBEGcGxLO 0 1 Ex -0.709464318 -0.659509815 0.049954503 2 1: GGA PBEGcGxLO 0 2 Ex -0.711554197 -0.761508688 0.049954491 2 1: GGA PBEGcGxLO 0 3 Ex 0.014016237 0.014332207 0.000315970 2 1: GGA PBEGcGxLO 0 4 Ex 0.001404772 -0.038906554 0.040311326 2 1: GGA PBEGcGxHEG 0 1 Ex -0.672907041 -0.632636851 0.040270190 2 1: GGA PBEGcGxHEG 0 2 Ex -0.684244082 -0.724514260 0.040270178 2 1: GGA PBEGcGxHEG 0 3 Ex 0.076034364 0.076287164 0.000252799 2 1: GGA PBEGcGxHEG 0 4 Ex 0.007620514 -0.024856845 0.032477359 2 1: GGA PBESOL 0 1 Ex -0.709464318 -0.659509815 0.049954503 2 1: GGA PBESOL 0 2 Ex -0.711554197 -0.761508688 0.049954491 2 1: GGA PBESOL 0 3 Ex 0.014016237 0.014332207 0.000315970 2 1: GGA PBESOL 0 4 Ex 0.001404772 -0.038906554 0.040311326 2 1: GGA AM05 0 1 Ex -0.644397155 -0.617558801 0.026838354 2 1: GGA AM05 0 1 Ec -0.079168571 -0.079756793 0.000588222 2 1: GGA AM05 0 2 Ex -0.652291301 -0.679129655 0.026838354 2 1: GGA AM05 0 2 Ec -0.073563764 -0.072975542 0.000588222 2 1: GGA AM05 0 3 Ex 0.052943829 0.054746244 0.001802415 2 1: GGA AM05 0 3 Ec -0.037589874 -0.037593539 0.000003665 2 1: GGA AM05 0 4 Ex 0.005306274 -0.032641201 0.037947476 2 1: GGA AM05 0 4 Ec -0.003767430 -0.003293314 0.000474116 2 1: GGA PW86 0 1 Ex -0.808387054 -0.754715337 0.053671717 2 1: GGA PW86 0 2 Ex -0.805972673 -0.859644377 0.053671704 2 1: GGA PW86 0 3 Ex -0.016192579 -0.015240074 0.000952505 2 1: GGA PW86 0 4 Ex -0.001622895 -0.051050372 0.049427478 2 1: GGA B88 0 1 Ex -0.713998375 -0.659524159 0.054474215 2 1: GGA B88 0 2 Ex -0.713698711 -0.768172913 0.054474202 2 1: GGA B88 0 3 Ex -0.002009762 0.000876135 0.002885897 2 1: GGA B88 0 4 Ex -0.000201428 -0.069516467 0.069315039 2 1: GGA C09 0 1 Ex -0.785330258 -0.729031197 0.056299061 2 1: GGA C09 0 2 Ex -0.770881198 -0.827180248 0.056299050 2 1: GGA C09 0 3 Ex -0.096905803 -0.096556190 0.000349613 2 1: GGA C09 0 4 Ex -0.009712346 -0.055078755 0.045366409 2 1: GGA BH 0 1 Ex -0.735527560 -0.670819032 0.064708528 2 1: GGA BH 0 2 Ex -0.721882842 -0.786591358 0.064708516 2 1: GGA BH 0 3 Ex -0.091511306 -0.090504586 0.001006720 2 1: GGA BH 0 4 Ex -0.009171685 -0.067349831 0.058178146 2 1: 1: iSpin dens gradDens 1: 1 0.286281650 -0.072187357 -0.718784944 2.589793422 1: 2 0.309308922 -2.062705678 -1.917597497 2.199378001 1: 3 0.006072522 -1.349471578 2.787453200 -2.542064437 1: 4 -0.007665832 2.633900515 -2.895909240 -1.548457717 1: GGA PW91 0 1 Ex -1.102033100 -2.489476588 1.387443489 2 1: GGA PW91 0 2 Ex -0.969458784 0.417984703 1.387443486 2 1: GGA PW91 0 3 Ex 0.034961174 -0.503281511 0.538242685 2 1: GGA PW91 0 4 Ex -0.044134296 1.613354161 1.657488458 2 1: GGA PBE 0 1 Ex -1.040397143 -2.499409642 1.459012499 2 1: GGA PBE 0 2 Ex -0.980374308 0.478638188 1.459012496 2 1: GGA PBE 0 3 Ex 0.015828622 -0.795967940 0.811796563 2 1: GGA PBE 0 4 Ex -0.019981741 1.528302342 1.548284082 2 1: GGA RPBE 0 1 Ex -1.196365778 -2.734500098 1.538134320 2 1: GGA RPBE 0 2 Ex -1.038871592 0.499262725 1.538134317 2 1: GGA RPBE 0 3 Ex 0.041532793 -0.519438207 0.560971000 2 1: GGA RPBE 0 4 Ex -0.052430179 1.813382857 1.865813035 2 1: GGA revPBE 0 1 Ex -0.998141979 -3.573990437 2.575848458 2 1: GGA revPBE 0 2 Ex -0.904651480 1.671196976 2.575848456 2 1: GGA revPBE 0 3 Ex 0.024654380 -1.514345922 1.539000302 2 1: GGA revPBE 0 4 Ex -0.031123203 2.618526239 2.649649442 2 1: GGA LYP 0 1 Ex -0.745512341 -4.423523267 3.678010925 2 1: GGA LYP 0 1 Ec -0.194810371 0.315311267 0.510121638 2 1: GGA LYP 0 2 Ex -0.749911503 2.928099424 3.678010927 2 1: GGA LYP 0 2 Ec -0.118532943 -0.628654582 0.510121638 2 1: GGA LYP 0 3 Ex -0.001160103 -2.670384590 2.669224487 2 1: GGA LYP 0 3 Ec 0.020115121 0.637142707 0.617027586 2 1: GGA LYP 0 4 Ex 0.001464491 3.411186248 3.409721757 2 1: GGA LYP 0 4 Ec -0.025392932 -0.302785029 0.277392096 2 1: GGA WC 0 1 Ex -0.949011903 -2.786543226 1.837531322 2 1: GGA WC 0 2 Ex -0.861175119 0.976356201 1.837531320 2 1: GGA WC 0 3 Ex 0.023163439 -0.992257982 1.015421421 2 1: GGA WC 0 4 Ex -0.029241068 1.926254060 1.955495129 2 1: GGA PBEJsJrLO 0 1 Ex -0.949495843 -2.589487144 1.639991301 2 1: GGA PBEJsJrLO 0 2 Ex -0.894735445 0.745255854 1.639991299 2 1: GGA PBEJsJrLO 0 3 Ex 0.014440865 -0.954857528 0.969298393 2 1: GGA PBEJsJrLO 0 4 Ex -0.018229863 1.677108154 1.695338017 2 1: GGA PBEJsJrHEG 0 1 Ex -0.971172900 -1.971259040 1.000086140 2 1: GGA PBEJsJrHEG 0 2 Ex -0.936651165 0.063434973 1.000086138 2 1: GGA PBEJsJrHEG 0 3 Ex 0.009103727 -0.546985503 0.556089230 2 1: GGA PBEJsJrHEG 0 4 Ex -0.011492365 1.050070573 1.061562938 2 1: GGA PBEGcGxLO 0 1 Ex -0.902610483 -2.605605690 1.702995207 2 1: GGA PBEGcGxLO 0 2 Ex -0.854821526 0.848173679 1.702995205 2 1: GGA PBEGcGxLO 0 3 Ex 0.012602426 -1.028457731 1.041060157 2 1: GGA PBEGcGxLO 0 4 Ex -0.015909054 1.717210792 1.733119846 2 1: GGA PBEGcGxHEG 0 1 Ex -0.936724054 -2.011278780 1.074554726 2 1: GGA PBEGcGxHEG 0 2 Ex -0.903282179 0.171272545 1.074554724 2 1: GGA PBEGcGxHEG 0 3 Ex 0.008818957 -0.608519714 0.617338671 2 1: GGA PBEGcGxHEG 0 4 Ex -0.011132877 1.113758555 1.124891432 2 1: GGA PBESOL 0 1 Ex -0.902610483 -2.605605690 1.702995207 2 1: GGA PBESOL 0 2 Ex -0.854821526 0.848173679 1.702995205 2 1: GGA PBESOL 0 3 Ex 0.012602426 -1.028457731 1.041060157 2 1: GGA PBESOL 0 4 Ex -0.015909054 1.717210792 1.733119846 2 1: GGA AM05 0 1 Ex -0.665199302 -3.062201209 2.397001907 2 1: GGA AM05 0 1 Ec -0.063857721 -0.056928462 0.006929259 2 1: GGA AM05 0 2 Ex -0.682557161 1.714444747 2.397001908 2 1: GGA AM05 0 2 Ec -0.061628481 -0.068557740 0.006929259 2 1: GGA AM05 0 3 Ex -0.004577441 -1.774182241 1.769604800 2 1: GGA AM05 0 3 Ec 0.000587873 0.003793604 0.003205731 2 1: GGA AM05 0 4 Ex 0.005778471 2.204136467 2.198357995 2 1: GGA AM05 0 4 Ec -0.000742119 -0.008610031 0.007867912 2 1: GGA PW86 0 1 Ex -0.960317271 -2.927100843 1.966783572 2 1: GGA PW86 0 2 Ex -0.945733471 1.021050099 1.966783570 2 1: GGA PW86 0 3 Ex 0.003845894 -1.327218615 1.331064508 2 1: GGA PW86 0 4 Ex -0.004854981 1.894731507 1.899586487 2 1: GGA B88 0 1 Ex -0.745168927 -4.422308984 3.677140056 2 1: GGA B88 0 2 Ex -0.749558080 2.927581975 3.677140055 2 1: GGA B88 0 3 Ex -0.001157463 -2.669774149 2.668616685 2 1: GGA B88 0 4 Ex 0.001461159 3.410356317 3.408895158 2 1: GGA C09 0 1 Ex -0.644834650 -4.233523433 3.588688784 2 1: GGA C09 0 2 Ex -0.624336394 2.964352388 3.588688781 2 1: GGA C09 0 3 Ex 0.005405595 -2.534258582 2.539664177 2 1: GGA C09 0 4 Ex -0.006823917 3.371372849 3.378196766 2 1: GGA BH 0 1 Ex -0.938332010 -3.302348188 2.364016179 2 1: GGA BH 0 2 Ex -0.819800819 1.544215357 2.364016176 2 1: GGA BH 0 3 Ex 0.031257861 -1.273031931 1.304289792 2 1: GGA BH 0 4 Ex -0.039459307 2.477957264 2.517416571 2 1: 1: iSpin dens gradDens 1: 1 0.314123252 -0.186181541 -0.388126153 1.065785043 1: 2 0.075269373 0.332233948 0.664945420 1.480999946 1: 3 0.147611514 1.496084458 0.970725659 1.005706910 1: 4 0.008254080 -0.791391110 0.713776924 0.226603139 1: GGA PW91 0 1 Ex -0.671184559 -0.577949784 0.093234776 2 1: GGA PW91 0 2 Ex -0.154150782 -0.247385591 0.093234808 2 1: GGA PW91 0 3 Ex -0.319526477 -0.395101876 0.075575399 2 1: GGA PW91 0 4 Ex -0.017867151 -0.015316494 0.002550658 2 1: GGA PBE 0 1 Ex -0.730473123 -0.633370919 0.097102204 2 1: GGA PBE 0 2 Ex -0.454846906 -0.551949143 0.097102238 2 1: GGA PBE 0 3 Ex -0.170336791 -0.249047332 0.078710541 2 1: GGA PBE 0 4 Ex -0.009524823 -0.006864186 0.002660637 2 1: GGA RPBE 0 1 Ex -0.694947651 -0.573607208 0.121340443 2 1: GGA RPBE 0 2 Ex -0.446780199 -0.568120676 0.121340477 2 1: GGA RPBE 0 3 Ex -0.153367295 -0.251725214 0.098357919 2 1: GGA RPBE 0 4 Ex -0.008575930 -0.005251314 0.003324615 2 1: GGA revPBE 0 1 Ex -0.720975416 -0.605999827 0.114975589 2 1: GGA revPBE 0 2 Ex -0.523072162 -0.638047785 0.114975622 2 1: GGA revPBE 0 3 Ex -0.122304059 -0.215502682 0.093198623 2 1: GGA revPBE 0 4 Ex -0.006838949 -0.003688354 0.003150594 2 1: GGA LYP 0 1 Ex -0.854778271 -0.729358797 0.125419474 2 1: GGA LYP 0 1 Ec -0.166154741 -0.051074115 0.115080626 2 1: GGA LYP 0 2 Ex -0.987068545 -1.112488018 0.125419473 2 1: GGA LYP 0 2 Ec -0.498713144 -0.613793770 0.115080626 2 1: GGA LYP 0 3 Ex 0.081755288 -0.021407460 0.103162748 2 1: GGA LYP 0 3 Ec 0.205520838 0.113171659 0.092349179 2 1: GGA LYP 0 4 Ex 0.004571559 0.034804532 0.030232973 2 1: GGA LYP 0 4 Ec 0.011492230 -0.002067719 0.013559949 2 1: GGA WC 0 1 Ex -0.763972907 -0.695404222 0.068568685 2 1: GGA WC 0 2 Ex -0.462460756 -0.531029473 0.068568717 2 1: GGA WC 0 3 Ex -0.186334278 -0.241915706 0.055581429 2 1: GGA WC 0 4 Ex -0.010419364 -0.008540433 0.001878931 2 1: GGA PBEJsJrLO 0 1 Ex -0.737550231 -0.659979408 0.077570823 2 1: GGA PBEJsJrLO 0 2 Ex -0.456443716 -0.534014571 0.077570855 2 1: GGA PBEJsJrLO 0 3 Ex -0.173723610 -0.236602121 0.062878511 2 1: GGA PBEJsJrLO 0 4 Ex -0.009714206 -0.007588660 0.002125546 2 1: GGA PBEJsJrHEG 0 1 Ex -0.743734847 -0.676918916 0.066815932 2 1: GGA PBEJsJrHEG 0 2 Ex -0.417629395 -0.484445358 0.066815963 2 1: GGA PBEJsJrHEG 0 3 Ex -0.201532919 -0.255693566 0.054160647 2 1: GGA PBEJsJrHEG 0 4 Ex -0.011269236 -0.009438500 0.001830736 2 1: GGA PBEGcGxLO 0 1 Ex -0.743478852 -0.676046838 0.067432014 2 1: GGA PBEGcGxLO 0 2 Ex -0.457783415 -0.525215460 0.067432045 2 1: GGA PBEGcGxLO 0 3 Ex -0.176559560 -0.231219609 0.054660049 2 1: GGA PBEGcGxLO 0 4 Ex -0.009872786 -0.008024996 0.001847789 2 1: GGA PBEGcGxHEG 0 1 Ex -0.745807745 -0.686383326 0.059424419 2 1: GGA PBEGcGxHEG 0 2 Ex -0.418096195 -0.477520645 0.059424450 2 1: GGA PBEGcGxHEG 0 3 Ex -0.202525486 -0.250694613 0.048169127 2 1: GGA PBEGcGxHEG 0 4 Ex -0.011324738 -0.009696506 0.001628232 2 1: GGA PBESOL 0 1 Ex -0.743478852 -0.676046838 0.067432014 2 1: GGA PBESOL 0 2 Ex -0.457783415 -0.525215460 0.067432045 2 1: GGA PBESOL 0 3 Ex -0.176559560 -0.231219609 0.054660049 2 1: GGA PBESOL 0 4 Ex -0.009872786 -0.008024996 0.001847789 2 1: GGA AM05 0 1 Ex -0.842252402 -0.787122118 0.055130284 2 1: GGA AM05 0 1 Ec -0.064109018 -0.065394808 0.001285790 2 1: GGA AM05 0 2 Ex -0.868216805 -0.923347089 0.055130283 2 1: GGA AM05 0 2 Ec -0.159084148 -0.157798358 0.001285790 2 1: GGA AM05 0 3 Ex 0.016045981 -0.029514161 0.045560142 2 1: GGA AM05 0 3 Ec 0.058694558 0.059736812 0.001042255 2 1: GGA AM05 0 4 Ex 0.000897253 0.017999157 0.017101905 2 1: GGA AM05 0 4 Ec 0.003282058 0.003246826 0.000035232 2 1: GGA PW86 0 1 Ex -0.843291987 -0.738461478 0.104830509 2 1: GGA PW86 0 2 Ex -0.890104565 -0.994935111 0.104830546 2 1: GGA PW86 0 3 Ex 0.028930137 -0.056197258 0.085127396 2 1: GGA PW86 0 4 Ex 0.001617704 0.007214330 0.005596627 2 1: GGA B88 0 1 Ex -0.854451775 -0.729059570 0.125392205 2 1: GGA B88 0 2 Ex -0.986942457 -1.112334709 0.125392251 2 1: GGA B88 0 3 Ex 0.081879140 -0.021261480 0.103140620 2 1: GGA B88 0 4 Ex 0.004578484 0.034810105 0.030231621 2 1: GGA C09 0 1 Ex -0.755880338 -0.692853942 0.063026396 2 1: GGA C09 0 2 Ex -0.531134880 -0.594161307 0.063026427 2 1: GGA C09 0 3 Ex -0.138892521 -0.189981384 0.051088863 2 1: GGA C09 0 4 Ex -0.007766535 -0.006039735 0.001726800 2 1: GGA BH 0 1 Ex -0.825645169 -0.753319791 0.072325378 2 1: GGA BH 0 2 Ex -0.876833778 -0.949159190 0.072325412 2 1: GGA BH 0 3 Ex 0.031634521 -0.027142283 0.058776805 2 1: GGA BH 0 4 Ex 0.001768926 0.006437264 0.004668338 2 1: 1: iSpin dens gradDens 1: 1 0.119955162 -0.550466144 -0.268935420 -1.249569152 1: 2 0.137925987 -0.830128012 -0.836713048 0.122072221 1: 3 0.018978463 0.763273715 -1.217334806 0.426099407 1: 4 0.001810612 -0.866262362 -0.643062734 0.068116366 1: GGA PW91 0 1 Ex -1.113975369 -1.154994364 0.041018996 2 1: GGA PW91 0 2 Ex -0.942386847 -0.901367848 0.041018999 2 1: GGA PW91 0 3 Ex 0.181209627 0.191230536 0.010020909 2 1: GGA PW91 0 4 Ex 0.017288031 -0.291311018 0.308599049 2 1: GGA PBE 0 1 Ex -0.863794508 -0.939054648 0.075260140 2 1: GGA PBE 0 2 Ex -0.832433475 -0.757173330 0.075260144 2 1: GGA PBE 0 3 Ex 0.033119472 0.011607983 0.021511489 2 1: GGA PBE 0 4 Ex 0.003159713 -0.144849591 0.148009304 2 1: GGA RPBE 0 1 Ex -1.010149243 -1.080492032 0.070342789 2 1: GGA RPBE 0 2 Ex -0.948070596 -0.877727802 0.070342794 2 1: GGA RPBE 0 3 Ex 0.065559446 0.051253237 0.014306210 2 1: GGA RPBE 0 4 Ex 0.006254600 -0.192875884 0.199130484 2 1: GGA revPBE 0 1 Ex -0.891008443 -1.027454215 0.136445771 2 1: GGA revPBE 0 2 Ex -0.815179217 -0.678733440 0.136445777 2 1: GGA revPBE 0 3 Ex 0.080081032 0.039285508 0.040795524 2 1: GGA revPBE 0 4 Ex 0.007640010 -0.241880104 0.249520114 2 1: GGA LYP 0 1 Ex -0.585017742 -0.812227639 0.227209897 2 1: GGA LYP 0 1 Ec -0.210297821 -0.204735670 0.005562151 2 1: GGA LYP 0 2 Ex -0.591193089 -0.363983192 0.227209897 2 1: GGA LYP 0 2 Ec -0.160662947 -0.166225098 0.005562151 2 1: GGA LYP 0 3 Ex -0.006521604 -0.095701639 0.089180035 2 1: GGA LYP 0 3 Ec 0.052417941 0.076315611 0.023897670 2 1: GGA LYP 0 4 Ex -0.000622184 -0.193415921 0.192793737 2 1: GGA LYP 0 4 Ec 0.005000855 -0.217886723 0.222887578 2 1: GGA WC 0 1 Ex -0.827632044 -0.921702626 0.094070582 2 1: GGA WC 0 2 Ex -0.767040695 -0.672970109 0.094070587 2 1: GGA WC 0 3 Ex 0.063988754 0.038270684 0.025718070 2 1: GGA WC 0 4 Ex 0.006104750 -0.191161480 0.197266230 2 1: GGA PBEJsJrLO 0 1 Ex -0.802675476 -0.889175961 0.086500486 2 1: GGA PBEJsJrLO 0 2 Ex -0.764540495 -0.678040005 0.086500490 2 1: GGA PBEJsJrLO 0 3 Ex 0.040273240 0.014604626 0.025668613 2 1: GGA PBEJsJrLO 0 4 Ex 0.003842208 -0.156374764 0.160216971 2 1: GGA PBEJsJrHEG 0 1 Ex -0.784742586 -0.836318304 0.051575718 2 1: GGA PBEJsJrHEG 0 2 Ex -0.772452316 -0.720876595 0.051575722 2 1: GGA PBEJsJrHEG 0 3 Ex 0.012979395 -0.001757033 0.014736429 2 1: GGA PBEJsJrHEG 0 4 Ex 0.001238280 -0.100248650 0.101486929 2 1: GGA PBEGcGxLO 0 1 Ex -0.767811317 -0.858877138 0.091065821 2 1: GGA PBEGcGxLO 0 2 Ex -0.729011932 -0.637946106 0.091065826 2 1: GGA PBEGcGxLO 0 3 Ex 0.040974897 0.013285012 0.027689885 2 1: GGA PBEGcGxLO 0 4 Ex 0.003909148 -0.157777399 0.161686547 2 1: GGA PBEGcGxHEG 0 1 Ex -0.762210495 -0.818279797 0.056069301 2 1: GGA PBEGcGxHEG 0 2 Ex -0.746805407 -0.690736102 0.056069305 2 1: GGA PBEGcGxHEG 0 3 Ex 0.016268864 -0.000064392 0.016333256 2 1: GGA PBEGcGxHEG 0 4 Ex 0.001552106 -0.105497248 0.107049355 2 1: GGA PBESOL 0 1 Ex -0.767811317 -0.858877138 0.091065821 2 1: GGA PBESOL 0 2 Ex -0.729011932 -0.637946106 0.091065826 2 1: GGA PBESOL 0 3 Ex 0.040974897 0.013285012 0.027689885 2 1: GGA PBESOL 0 4 Ex 0.003909148 -0.157777399 0.161686547 2 1: GGA AM05 0 1 Ex -0.509346887 -0.658861955 0.149515068 2 1: GGA AM05 0 1 Ec -0.058816455 -0.058436754 0.000379701 2 1: GGA AM05 0 2 Ex -0.524800163 -0.375285095 0.149515068 2 1: GGA AM05 0 2 Ec -0.054574468 -0.054954170 0.000379701 2 1: GGA AM05 0 3 Ex -0.016319754 -0.075688980 0.059369226 2 1: GGA AM05 0 3 Ec 0.004479838 0.004581549 0.000101711 2 1: GGA AM05 0 4 Ex -0.001556961 -0.121250134 0.119693173 2 1: GGA AM05 0 4 Ec 0.000427392 0.001245602 0.000818210 2 1: GGA PW86 0 1 Ex -0.762265473 -0.877832560 0.115567087 2 1: GGA PW86 0 2 Ex -0.761987557 -0.646420465 0.115567092 2 1: GGA PW86 0 3 Ex 0.000293498 -0.041935751 0.042229250 2 1: GGA PW86 0 4 Ex 0.000028001 -0.130850773 0.130878774 2 1: GGA B88 0 1 Ex -0.584861908 -0.812039411 0.227177503 2 1: GGA B88 0 2 Ex -0.591025653 -0.363848142 0.227177511 2 1: GGA B88 0 3 Ex -0.006509351 -0.095677574 0.089168223 2 1: GGA B88 0 4 Ex -0.000621015 -0.193377171 0.192756156 2 1: GGA C09 0 1 Ex -0.685585369 -0.883990894 0.198405526 2 1: GGA C09 0 2 Ex -0.573526202 -0.375120670 0.198405532 2 1: GGA C09 0 3 Ex 0.118342413 0.054610687 0.063731726 2 1: GGA C09 0 4 Ex 0.011290279 -0.305301186 0.316591465 2 1: GGA BH 0 1 Ex -0.768813740 -0.897883243 0.129069502 2 1: GGA BH 0 2 Ex -0.741981559 -0.612912051 0.129069508 2 1: GGA BH 0 3 Ex 0.028336683 -0.015704618 0.044041301 2 1: GGA BH 0 4 Ex 0.002703419 -0.176189411 0.178892830 2 1: 1: iSpin dens gradDens 1: 1 0.691207075 2.557277436 3.457956310 0.111195173 1: 2 0.230583683 2.051516764 -3.981531120 1.857088819 1: 3 0.135633019 1.127327503 0.134189546 -2.855740799 1: 4 0.181246445 0.997097041 -0.203648005 0.244254264 1: GGA PW91 0 1 Ex -1.140850937 -1.119123627 0.021727311 2 1: GGA PW91 0 2 Ex -1.521246537 -1.542973841 0.021727304 2 1: GGA PW91 0 3 Ex 0.112009517 0.116128374 0.004118857 2 1: GGA PW91 0 4 Ex 0.149678351 0.118986954 0.030691398 2 1: GGA PBE 0 1 Ex -1.053398703 -1.077719598 0.024320894 2 1: GGA PBE 0 2 Ex -1.059892237 -1.035571333 0.024320903 2 1: GGA PBE 0 3 Ex 0.001912056 -0.015055238 0.016967293 2 1: GGA PBE 0 4 Ex 0.002555080 0.046157104 0.043602024 2 1: GGA RPBE 0 1 Ex -1.047868069 -1.072167166 0.024299096 2 1: GGA RPBE 0 2 Ex -1.138108292 -1.113809186 0.024299106 2 1: GGA RPBE 0 3 Ex 0.026571716 0.008757850 0.017813866 2 1: GGA RPBE 0 4 Ex 0.035507792 0.079715637 0.044207845 2 1: GGA revPBE 0 1 Ex -1.062891149 -1.093241484 0.030350335 2 1: GGA revPBE 0 2 Ex -1.196701571 -1.166351225 0.030350345 2 1: GGA revPBE 0 3 Ex 0.039401194 0.019081106 0.020320088 2 1: GGA revPBE 0 4 Ex 0.052651827 0.106424534 0.053772707 2 1: GGA LYP 0 1 Ex -1.010991025 -1.088748529 0.077757503 2 1: GGA LYP 0 1 Ec -0.077416864 -0.065811261 0.011605603 2 1: GGA LYP 0 2 Ex -0.758896548 -0.681139044 0.077757504 2 1: GGA LYP 0 2 Ec -0.234213765 -0.245819368 0.011605603 2 1: GGA LYP 0 3 Ex -0.074230566 -0.115412628 0.041182062 2 1: GGA LYP 0 3 Ec 0.046169685 0.048155812 0.001986127 2 1: GGA LYP 0 4 Ex -0.099194328 0.030430891 0.129625218 2 1: GGA LYP 0 4 Ec 0.061696565 0.045462919 0.016233645 2 1: GGA WC 0 1 Ex -1.083864842 -1.102777314 0.018912471 2 1: GGA WC 0 2 Ex -1.058755289 -1.039842809 0.018912481 2 1: GGA WC 0 3 Ex -0.007393642 -0.020377464 0.012983822 2 1: GGA WC 0 4 Ex -0.009880126 0.023868389 0.033748515 2 1: GGA PBEJsJrLO 0 1 Ex -1.064142428 -1.084333412 0.020190984 2 1: GGA PBEJsJrLO 0 2 Ex -1.031306397 -1.011115404 0.020190993 2 1: GGA PBEJsJrLO 0 3 Ex -0.009668745 -0.023289094 0.013620350 2 1: GGA PBEJsJrLO 0 4 Ex -0.012920347 0.022929124 0.035849471 2 1: GGA PBEJsJrHEG 0 1 Ex -1.058875308 -1.075609310 0.016734002 2 1: GGA PBEJsJrHEG 0 2 Ex -0.951340538 -0.934606527 0.016734010 2 1: GGA PBEJsJrHEG 0 3 Ex -0.031664188 -0.043341941 0.011677754 2 1: GGA PBEJsJrHEG 0 4 Ex -0.042312864 -0.012309928 0.030002936 2 1: GGA PBEGcGxLO 0 1 Ex -1.069012524 -1.087497310 0.018484786 2 1: GGA PBEGcGxLO 0 2 Ex -1.011780773 -0.993295979 0.018484794 2 1: GGA PBEGcGxLO 0 3 Ex -0.016852195 -0.029012314 0.012160119 2 1: GGA PBEGcGxLO 0 4 Ex -0.022519593 0.010069053 0.032588646 2 1: GGA PBEGcGxHEG 0 1 Ex -1.063042680 -1.078111235 0.015068555 2 1: GGA PBEGcGxHEG 0 2 Ex -0.941365711 -0.926297147 0.015068564 2 1: GGA PBEGcGxHEG 0 3 Ex -0.035828434 -0.046172432 0.010343998 2 1: GGA PBEGcGxHEG 0 4 Ex -0.047877547 -0.020989006 0.026888541 2 1: GGA PBESOL 0 1 Ex -1.069012524 -1.087497310 0.018484786 2 1: GGA PBESOL 0 2 Ex -1.011780773 -0.993295979 0.018484794 2 1: GGA PBESOL 0 3 Ex -0.016852195 -0.029012314 0.012160119 2 1: GGA PBESOL 0 4 Ex -0.022519593 0.010069053 0.032588646 2 1: GGA AM05 0 1 Ex -1.030134254 -1.073973464 0.043839210 2 1: GGA AM05 0 1 Ec -0.061857645 -0.061168407 0.000689238 2 1: GGA AM05 0 2 Ex -0.665664648 -0.621825438 0.043839210 2 1: GGA AM05 0 2 Ec -0.106943574 -0.107632812 0.000689238 2 1: GGA AM05 0 3 Ex -0.107320023 -0.128775999 0.021455976 2 1: GGA AM05 0 3 Ec 0.013275793 0.013778390 0.000502597 2 1: GGA AM05 0 4 Ex -0.143411779 -0.071648598 0.071763181 2 1: GGA AM05 0 4 Ec 0.017740446 0.016488513 0.001251933 2 1: GGA PW86 0 1 Ex -1.005894578 -1.054491085 0.048596507 2 1: GGA PW86 0 2 Ex -0.927355440 -0.878758922 0.048596518 2 1: GGA PW86 0 3 Ex -0.023126269 -0.052665465 0.029539197 2 1: GGA PW86 0 4 Ex -0.030903640 0.052953644 0.083857284 2 1: GGA B88 0 1 Ex -1.010290260 -1.088030219 0.077739959 2 1: GGA B88 0 2 Ex -0.758587365 -0.680847392 0.077739973 2 1: GGA B88 0 3 Ex -0.074115263 -0.115286750 0.041171488 2 1: GGA B88 0 4 Ex -0.099040248 0.030554764 0.129595012 2 1: GGA C09 0 1 Ex -1.119602330 -1.134053431 0.014451100 2 1: GGA C09 0 2 Ex -1.284896737 -1.270445626 0.014451111 2 1: GGA C09 0 3 Ex 0.048671821 0.038928937 0.009742884 2 1: GGA C09 0 4 Ex 0.065040170 0.090694269 0.025654100 2 1: GGA BH 0 1 Ex -1.060800041 -1.093802168 0.033002127 2 1: GGA BH 0 2 Ex -0.956684315 -0.923682177 0.033002138 2 1: GGA BH 0 3 Ex -0.030657432 -0.049023662 0.018366230 2 1: GGA BH 0 4 Ex -0.040967535 0.014712693 0.055680229 2 1: 1: iSpin dens gradDens 1: 1 0.367931918 -2.404481576 4.741359990 1.258495590 1: 2 0.596029988 0.550511775 -2.924244586 -3.298680533 1: 3 -0.194106325 1.647997807 -2.876832348 -0.137808494 1: 4 0.167814576 2.281911055 -2.285886707 4.451463199 1: GGA PW91 0 1 Ex -1.259076849 -1.312558718 0.053481869 2 1: GGA PW91 0 2 Ex -1.181609040 -1.128127180 0.053481860 2 1: GGA PW91 0 3 Ex -0.065923363 -0.050634848 0.015288515 2 1: GGA PW91 0 4 Ex 0.056994027 0.038330864 0.018663163 2 1: GGA PBE 0 1 Ex -1.066077282 -1.108841406 0.042764124 2 1: GGA PBE 0 2 Ex -1.101462401 -1.058698287 0.042764114 2 1: GGA PBE 0 3 Ex 0.030111940 -0.025282677 0.055394617 2 1: GGA PBE 0 4 Ex -0.026033270 -0.119169669 0.093136399 2 1: GGA RPBE 0 1 Ex -1.218185465 -1.260662361 0.042476896 2 1: GGA RPBE 0 2 Ex -1.165669538 -1.123192652 0.042476886 2 1: GGA RPBE 0 3 Ex -0.044689872 -0.070287753 0.025597881 2 1: GGA RPBE 0 4 Ex 0.038636618 -0.019839543 0.058476161 2 1: GGA revPBE 0 1 Ex -1.087855611 -1.131571154 0.043715543 2 1: GGA revPBE 0 2 Ex -1.110638640 -1.066923108 0.043715532 2 1: GGA revPBE 0 3 Ex 0.019387845 -0.078136031 0.097523876 2 1: GGA revPBE 0 4 Ex -0.016761757 -0.159274462 0.142512705 2 1: GGA LYP 0 1 Ex -0.822858326 -0.876902050 0.054043723 2 1: GGA LYP 0 1 Ec -0.175127697 -0.186764155 0.011636459 2 1: GGA LYP 0 2 Ex -0.998634916 -0.944591192 0.054043723 2 1: GGA LYP 0 2 Ec -0.102359765 -0.090723306 0.011636459 2 1: GGA LYP 0 3 Ex 0.149581922 -0.070047387 0.219629309 2 1: GGA LYP 0 3 Ec -0.061923873 -0.003392451 0.058531422 2 1: GGA LYP 0 4 Ex -0.129321014 -0.420088800 0.290767786 2 1: GGA LYP 0 4 Ec 0.053536269 0.113329599 0.059793330 2 1: GGA WC 0 1 Ex -1.041307650 -1.083439184 0.042131533 2 1: GGA WC 0 2 Ex -1.091086860 -1.048955336 0.042131523 2 1: GGA WC 0 3 Ex 0.042360987 -0.018888647 0.061249634 2 1: GGA WC 0 4 Ex -0.036623181 -0.136101993 0.099478812 2 1: GGA PBEJsJrLO 0 1 Ex -1.012597238 -1.042618796 0.030021559 2 1: GGA PBEJsJrLO 0 2 Ex -1.079855353 -1.049833804 0.030021549 2 1: GGA PBEJsJrLO 0 3 Ex 0.057235143 -0.004505228 0.061740372 2 1: GGA PBEJsJrLO 0 4 Ex -0.049482629 -0.141298963 0.091816334 2 1: GGA PBEJsJrHEG 0 1 Ex -0.997904592 -1.027380982 0.029476390 2 1: GGA PBEJsJrHEG 0 2 Ex -1.073663340 -1.044186958 0.029476382 2 1: GGA PBEJsJrHEG 0 3 Ex 0.064468990 0.026477539 0.037991451 2 1: GGA PBEJsJrHEG 0 4 Ex -0.055736649 -0.119712783 0.063976133 2 1: GGA PBEGcGxLO 0 1 Ex -0.981394895 -1.006201469 0.024806574 2 1: GGA PBEGcGxLO 0 2 Ex -1.067081475 -1.042274910 0.024806565 2 1: GGA PBEGcGxLO 0 3 Ex 0.072917352 0.007303858 0.065613494 2 1: GGA PBEGcGxLO 0 4 Ex -0.063040679 -0.155792770 0.092752092 2 1: GGA PBEGcGxHEG 0 1 Ex -0.978348147 -1.002616783 0.024268636 2 1: GGA PBEGcGxHEG 0 2 Ex -1.065803370 -1.041534742 0.024268627 2 1: GGA PBEGcGxHEG 0 3 Ex 0.074422427 0.034191793 0.040230634 2 1: GGA PBEGcGxHEG 0 4 Ex -0.064341891 -0.127368763 0.063026872 2 1: GGA PBESOL 0 1 Ex -0.981394895 -1.006201469 0.024806574 2 1: GGA PBESOL 0 2 Ex -1.067081475 -1.042274910 0.024806565 2 1: GGA PBESOL 0 3 Ex 0.072917352 0.007303858 0.065613494 2 1: GGA PBESOL 0 4 Ex -0.063040679 -0.155792770 0.092752092 2 1: GGA AM05 0 1 Ex -0.760583717 -0.763246094 0.002662377 2 1: GGA AM05 0 1 Ec -0.091812485 -0.085098834 0.006713651 2 1: GGA AM05 0 2 Ex -0.976060480 -0.973398103 0.002662377 2 1: GGA AM05 0 2 Ec -0.072236930 -0.078950581 0.006713651 2 1: GGA AM05 0 3 Ex 0.183365877 0.046753976 0.136611901 2 1: GGA AM05 0 3 Ec -0.016658357 -0.014396740 0.002261617 2 1: GGA AM05 0 4 Ex -0.158528924 -0.318353395 0.159824470 2 1: GGA AM05 0 4 Ec 0.014401978 0.021580613 0.007178635 2 1: GGA PW86 0 1 Ex -0.975227730 -1.001037390 0.025809660 2 1: GGA PW86 0 2 Ex -1.064167959 -1.038358309 0.025809650 2 1: GGA PW86 0 3 Ex 0.075686134 -0.025985974 0.101672108 2 1: GGA PW86 0 4 Ex -0.065434429 -0.200576198 0.135141769 2 1: GGA B88 0 1 Ex -0.822445774 -0.876467367 0.054021593 2 1: GGA B88 0 2 Ex -0.998019334 -0.943997753 0.054021581 2 1: GGA B88 0 3 Ex 0.149409149 -0.070175804 0.219584953 2 1: GGA B88 0 4 Ex -0.129171643 -0.419873037 0.290701394 2 1: GGA C09 0 1 Ex -0.871969870 -0.892496236 0.020526365 2 1: GGA C09 0 2 Ex -1.021323772 -1.000797417 0.020526355 2 1: GGA C09 0 3 Ex 0.127096810 -0.030884729 0.157981539 2 1: GGA C09 0 4 Ex -0.109881516 -0.306564197 0.196682681 2 1: GGA BH 0 1 Ex -0.995073230 -1.015009729 0.019936499 2 1: GGA BH 0 2 Ex -1.073270069 -1.053333581 0.019936489 2 1: GGA BH 0 3 Ex 0.066543751 -0.030411125 0.096954876 2 1: GGA BH 0 4 Ex -0.057530384 -0.183224387 0.125694004 2 1: 1: iSpin dens gradDens 1: 1 0.978122802 -13.829237112 -10.972699765 -10.184852809 1: 2 2.568329277 8.149221211 -0.312209698 -1.440012946 1: 3 -0.126592479 12.058289329 -11.617564323 11.789439544 1: 4 0.320771116 17.430078745 -0.016448054 1.428961562 1: GGA PW91 0 1 Ex -1.720981196 -1.764512973 0.043531777 2 1: GGA PW91 0 2 Ex -1.655754041 -1.612222243 0.043531798 2 1: GGA PW91 0 3 Ex -0.005192576 -0.167910710 0.162718134 2 1: GGA PW91 0 4 Ex 0.013157403 -0.158962710 0.172120113 2 1: GGA PBE 0 1 Ex -1.578485254 -1.623637570 0.045152316 2 1: GGA PBE 0 2 Ex -1.648193272 -1.603040936 0.045152336 2 1: GGA PBE 0 3 Ex 0.005549286 -0.171455035 0.177004321 2 1: GGA PBE 0 4 Ex -0.014061267 -0.195836300 0.181775033 2 1: GGA RPBE 0 1 Ex -1.846791564 -1.891210230 0.044418666 2 1: GGA RPBE 0 2 Ex -1.655216281 -1.610797592 0.044418688 2 1: GGA RPBE 0 3 Ex -0.015250844 -0.183524393 0.168273549 2 1: GGA RPBE 0 4 Ex 0.038643924 -0.137866993 0.176510916 2 1: GGA revPBE 0 1 Ex -1.539879593 -1.594952095 0.055072502 2 1: GGA revPBE 0 2 Ex -1.643311183 -1.588238660 0.055072524 2 1: GGA revPBE 0 3 Ex 0.008233938 -0.223927205 0.232161143 2 1: GGA revPBE 0 4 Ex -0.020863873 -0.248995984 0.228132111 2 1: GGA LYP 0 1 Ex -1.127488867 -1.196682084 0.069193217 2 1: GGA LYP 0 1 Ec -0.193738222 -0.193291267 0.000446955 2 1: GGA LYP 0 2 Ex -1.632111986 -1.562918769 0.069193217 2 1: GGA LYP 0 2 Ec -0.059095485 -0.059542439 0.000446955 2 1: GGA LYP 0 3 Ex 0.040171822 -0.272671025 0.312842847 2 1: GGA LYP 0 3 Ec -0.010718582 0.008997522 0.019716104 2 1: GGA LYP 0 4 Ex -0.101790883 -0.396765392 0.294974509 2 1: GGA LYP 0 4 Ec 0.027159681 0.036048529 0.008888847 2 1: GGA WC 0 1 Ex -1.467217295 -1.510426593 0.043209298 2 1: GGA WC 0 2 Ex -1.654379767 -1.611170450 0.043209318 2 1: GGA WC 0 3 Ex 0.014899550 -0.161625890 0.176525440 2 1: GGA WC 0 4 Ex -0.037753786 -0.214523622 0.176769836 2 1: GGA PBEJsJrLO 0 1 Ex -1.449378033 -1.486148993 0.036770961 2 1: GGA PBEJsJrLO 0 2 Ex -1.658751810 -1.621980830 0.036770981 2 1: GGA PBEJsJrLO 0 3 Ex 0.016667738 -0.136628682 0.153296420 2 1: GGA PBEJsJrLO 0 4 Ex -0.042234176 -0.193877804 0.151643628 2 1: GGA PBEJsJrHEG 0 1 Ex -1.467413403 -1.498488684 0.031075281 2 1: GGA PBEJsJrHEG 0 2 Ex -1.661492755 -1.630417455 0.031075300 2 1: GGA PBEJsJrHEG 0 3 Ex 0.015450186 -0.106291570 0.121741756 2 1: GGA PBEJsJrHEG 0 4 Ex -0.039149036 -0.164221575 0.125072539 2 1: GGA PBEGcGxLO 0 1 Ex -1.380485170 -1.413704984 0.033219814 2 1: GGA PBEGcGxLO 0 2 Ex -1.662854641 -1.629634807 0.033219834 2 1: GGA PBEGcGxLO 0 3 Ex 0.022478749 -0.120863849 0.143342598 2 1: GGA PBEGcGxLO 0 4 Ex -0.056958623 -0.195871655 0.138913033 2 1: GGA PBEGcGxHEG 0 1 Ex -1.418965545 -1.446639182 0.027673636 2 1: GGA PBEGcGxHEG 0 2 Ex -1.665853152 -1.638179498 0.027673654 2 1: GGA PBEGcGxHEG 0 3 Ex 0.019654123 -0.092401288 0.112055412 2 1: GGA PBEGcGxHEG 0 4 Ex -0.049801340 -0.162619418 0.112818078 2 1: GGA PBESOL 0 1 Ex -1.380485170 -1.413704984 0.033219814 2 1: GGA PBESOL 0 2 Ex -1.662854641 -1.629634807 0.033219834 2 1: GGA PBESOL 0 3 Ex 0.022478749 -0.120863849 0.143342598 2 1: GGA PBESOL 0 4 Ex -0.056958623 -0.195871655 0.138913033 2 1: GGA AM05 0 1 Ex -1.008700082 -1.032889123 0.024189041 2 1: GGA AM05 0 1 Ec -0.106796654 -0.104393138 0.002403516 2 1: GGA AM05 0 2 Ex -1.675903620 -1.651714580 0.024189041 2 1: GGA AM05 0 2 Ec -0.074567902 -0.076971418 0.002403516 2 1: GGA AM05 0 3 Ex 0.053114455 -0.081212221 0.134326676 2 1: GGA AM05 0 3 Ec -0.002565653 0.005598527 0.008164180 2 1: GGA AM05 0 4 Ex -0.134586060 -0.247556116 0.112970057 2 1: GGA AM05 0 4 Ec 0.006501076 0.015680729 0.009179653 2 1: GGA PW86 0 1 Ex -1.439119728 -1.501465294 0.062345565 2 1: GGA PW86 0 2 Ex -1.600579782 -1.538234196 0.062345586 2 1: GGA PW86 0 3 Ex 0.012853443 -0.237114755 0.249968199 2 1: GGA PW86 0 4 Ex -0.032569180 -0.285756771 0.253187591 2 1: GGA B88 0 1 Ex -1.126310170 -1.195449609 0.069139440 2 1: GGA B88 0 2 Ex -1.629549357 -1.560409894 0.069139462 2 1: GGA B88 0 3 Ex 0.040061651 -0.272559956 0.312621606 2 1: GGA B88 0 4 Ex -0.101511721 -0.396265658 0.294753937 2 1: GGA C09 0 1 Ex -1.013238500 -1.059192160 0.045953660 2 1: GGA C09 0 2 Ex -1.654248568 -1.608294887 0.045953681 2 1: GGA C09 0 3 Ex 0.051029256 -0.178754702 0.229783959 2 1: GGA C09 0 4 Ex -0.129302401 -0.333893255 0.204590855 2 1: GGA BH 0 1 Ex -1.449479335 -1.482720397 0.033241062 2 1: GGA BH 0 2 Ex -1.671775090 -1.638534007 0.033241083 2 1: GGA BH 0 3 Ex 0.017696426 -0.135780128 0.153476553 2 1: GGA BH 0 4 Ex -0.044840754 -0.187805823 0.142965069 2 1: 1: iSpin dens gradDens 1: 1 0.407402445 -19.033503470 13.981308032 -19.267821860 1: 2 3.591270409 -8.411850593 -3.539485568 13.755030724 1: 3 -0.640885002 16.777480291 -17.378439966 15.804675695 1: 4 -1.001922940 7.552258778 17.073982042 -18.620104507 1: GGA PW91 0 1 Ex -0.187175185 -0.219538135 0.032362950 2 1: GGA PW91 0 2 Ex -1.694678207 -1.662315269 0.032362937 2 1: GGA PW91 0 3 Ex 0.303447281 0.271426679 0.032020602 2 1: GGA PW91 0 4 Ex 0.474392116 0.546295044 0.071902928 2 1: GGA PBE 0 1 Ex -0.650269148 -0.681636633 0.031367485 2 1: GGA PBE 0 2 Ex -1.741666170 -1.710298698 0.031367472 2 1: GGA PBE 0 3 Ex 0.219688753 0.188653000 0.031035753 2 1: GGA PBE 0 4 Ex 0.343448826 0.413140116 0.069691291 2 1: GGA RPBE 0 1 Ex -0.649405323 -0.682783908 0.033378586 2 1: GGA RPBE 0 2 Ex -1.733830242 -1.700451668 0.033378574 2 1: GGA RPBE 0 3 Ex 0.218285329 0.185259746 0.033025583 2 1: GGA RPBE 0 4 Ex 0.341254793 0.415414286 0.074159493 2 1: GGA revPBE 0 1 Ex -0.762980279 -0.795777759 0.032797480 2 1: GGA revPBE 0 2 Ex -1.748605737 -1.715808271 0.032797466 2 1: GGA revPBE 0 3 Ex 0.198397855 0.165947225 0.032450629 2 1: GGA revPBE 0 4 Ex 0.310163854 0.383032264 0.072868410 2 1: GGA LYP 0 1 Ex -4.960102503 -4.972450379 0.012347876 2 1: GGA LYP 0 1 Ec -0.477605094 -0.508479867 0.030874773 2 1: GGA LYP 0 2 Ex -2.224230651 -2.211882777 0.012347874 2 1: GGA LYP 0 2 Ec -0.120722421 -0.089847648 0.030874773 2 1: GGA LYP 0 3 Ex -0.550707271 -0.708653606 0.157946336 2 1: GGA LYP 0 3 Ec -0.071837386 -0.024750325 0.047087062 2 1: GGA LYP 0 4 Ex -0.860944235 -0.740293801 0.120650434 2 1: GGA LYP 0 4 Ec -0.112306459 -0.093369665 0.018936794 2 1: GGA WC 0 1 Ex -0.652252264 -0.678875418 0.026623155 2 1: GGA WC 0 2 Ex -1.759635010 -1.733011868 0.026623142 2 1: GGA WC 0 3 Ex 0.222906541 0.196564939 0.026341602 2 1: GGA WC 0 4 Ex 0.348479331 0.407629819 0.059150488 2 1: GGA PBEJsJrLO 0 1 Ex -0.652558449 -0.675043948 0.022485499 2 1: GGA PBEJsJrLO 0 2 Ex -1.762403328 -1.739917843 0.022485485 2 1: GGA PBEJsJrLO 0 3 Ex 0.223402147 0.201154443 0.022247704 2 1: GGA PBEJsJrLO 0 4 Ex 0.349254133 0.399211704 0.049957571 2 1: GGA PBEJsJrHEG 0 1 Ex -0.588175428 -0.609788987 0.021613559 2 1: GGA PBEJsJrHEG 0 2 Ex -1.758649642 -1.737036097 0.021613545 2 1: GGA PBEJsJrHEG 0 3 Ex 0.235606306 0.214221324 0.021384982 2 1: GGA PBEJsJrHEG 0 4 Ex 0.368333417 0.416353736 0.048020320 2 1: GGA PBEGcGxLO 0 1 Ex -0.653584522 -0.672227243 0.018642721 2 1: GGA PBEGcGxLO 0 2 Ex -1.771699487 -1.753056780 0.018642707 2 1: GGA PBEGcGxLO 0 3 Ex 0.225066843 0.206621275 0.018445568 2 1: GGA PBEGcGxLO 0 4 Ex 0.351856624 0.393276432 0.041419808 2 1: GGA PBEGcGxHEG 0 1 Ex -0.589084642 -0.607129709 0.018045067 2 1: GGA PBEGcGxHEG 0 2 Ex -1.766885239 -1.748840185 0.018045055 2 1: GGA PBEGcGxHEG 0 3 Ex 0.237081043 0.219226811 0.017854233 2 1: GGA PBEGcGxHEG 0 4 Ex 0.370638937 0.410730898 0.040091961 2 1: GGA PBESOL 0 1 Ex -0.653584522 -0.672227243 0.018642721 2 1: GGA PBESOL 0 2 Ex -1.771699487 -1.753056780 0.018642707 2 1: GGA PBESOL 0 3 Ex 0.225066843 0.206621275 0.018445568 2 1: GGA PBESOL 0 4 Ex 0.351856624 0.393276432 0.041419808 2 1: GGA AM05 0 1 Ex -4.036699802 -4.029492897 0.007206905 2 1: GGA AM05 0 1 Ec -0.272275592 -0.271353929 0.000921663 2 1: GGA AM05 0 2 Ex -2.180926788 -2.188133693 0.007206905 2 1: GGA AM05 0 2 Ec -0.074298200 -0.075219863 0.000921663 2 1: GGA AM05 0 3 Ex -0.373551009 -0.444688243 0.071137233 2 1: GGA AM05 0 3 Ec -0.039851132 -0.038939216 0.000911916 2 1: GGA AM05 0 4 Ex -0.583988273 -0.549935886 0.034052388 2 1: GGA AM05 0 4 Ec -0.062300979 -0.064348702 0.002047723 2 1: GGA PW86 0 1 Ex -2.564722354 -2.607157804 0.042435450 2 1: GGA PW86 0 2 Ex -1.894772893 -1.852337458 0.042435435 2 1: GGA PW86 0 3 Ex -0.134855015 -0.182601762 0.047746748 2 1: GGA PW86 0 4 Ex -0.210824614 -0.112858402 0.097966212 2 1: GGA B88 0 1 Ex -4.958931395 -4.971236193 0.012304797 2 1: GGA B88 0 2 Ex -2.220580221 -2.208275432 0.012304789 2 1: GGA B88 0 3 Ex -0.551206337 -0.709105910 0.157899573 2 1: GGA B88 0 4 Ex -0.861724447 -0.741172377 0.120552069 2 1: GGA C09 0 1 Ex -0.767918902 -0.782567973 0.014649071 2 1: GGA C09 0 2 Ex -1.793295992 -1.778646930 0.014649061 2 1: GGA C09 0 3 Ex 0.206399513 0.191905362 0.014494152 2 1: GGA C09 0 4 Ex 0.322673189 0.355220035 0.032546846 2 1: GGA BH 0 1 Ex -2.543064587 -2.557548010 0.014483423 2 1: GGA BH 0 2 Ex -1.987427897 -1.972944490 0.014483407 2 1: GGA BH 0 3 Ex -0.111844846 -0.131857126 0.020012280 2 1: GGA BH 0 4 Ex -0.174851832 -0.139038493 0.035813339 2 1: 1: iSpin dens gradDens 1: 1 0.002383678 0.005440057 0.000700069 0.008683339 1: 2 0.001463089 -0.014182002 -0.001951826 -0.005989278 1: 3 -0.000751955 -0.015586109 0.010806888 0.017335286 1: 4 0.001087707 -0.014591541 -0.011946978 -0.001932996 1: GGA PW91 0 1 Ex -0.244082467 -0.283760428 0.039677961 2 1: GGA PW91 0 2 Ex -0.127211425 -0.087533488 0.039677937 2 1: GGA PW91 0 3 Ex 0.095462539 0.081105592 0.014356947 2 1: GGA PW91 0 4 Ex -0.138087027 -0.131221403 0.006865624 2 1: GGA PBE 0 1 Ex -0.241253823 -0.217598267 0.023655557 2 1: GGA PBE 0 2 Ex -0.210970405 -0.234625988 0.023655582 2 1: GGA PBE 0 3 Ex 0.024736084 0.033044555 0.008308471 2 1: GGA PBE 0 4 Ex -0.035780866 -0.040047566 0.004266700 2 1: GGA RPBE 0 1 Ex -0.277503121 -0.273359168 0.004143953 2 1: GGA RPBE 0 2 Ex -0.229433203 -0.233577183 0.004143980 2 1: GGA RPBE 0 3 Ex 0.039264443 0.040716905 0.001452462 2 1: GGA RPBE 0 4 Ex -0.056796208 -0.057545714 0.000749506 2 1: GGA revPBE 0 1 Ex -0.264869237 -0.216651488 0.048217749 2 1: GGA revPBE 0 2 Ex -0.244506971 -0.292724750 0.048217779 2 1: GGA revPBE 0 3 Ex 0.016632294 0.033573778 0.016941484 2 1: GGA revPBE 0 4 Ex -0.024058694 -0.032751407 0.008692713 2 1: GGA LYP 0 1 Ex -0.201930091 -0.008106654 0.193823437 2 1: GGA LYP 0 1 Ec 0.031415619 0.176342440 0.144926821 2 1: GGA LYP 0 2 Ex -0.223718148 -0.417541585 0.193823437 2 1: GGA LYP 0 2 Ec 0.116437960 -0.028488861 0.144926821 2 1: GGA LYP 0 3 Ex -0.017796908 0.130844841 0.148641749 2 1: GGA LYP 0 3 Ec 0.069447901 -0.075478345 0.144926246 2 1: GGA LYP 0 4 Ex 0.025743315 0.046480565 0.020737250 2 1: GGA LYP 0 4 Ec -0.100456726 -0.261977342 0.161520616 2 1: GGA WC 0 1 Ex -0.236784287 -0.210556529 0.026227759 2 1: GGA WC 0 2 Ex -0.208608125 -0.234835910 0.026227784 2 1: GGA WC 0 3 Ex 0.023014837 0.032236502 0.009221665 2 1: GGA WC 0 4 Ex -0.033291073 -0.038014964 0.004723890 2 1: GGA PBEJsJrLO 0 1 Ex -0.228849229 -0.198850831 0.029998398 2 1: GGA PBEJsJrLO 0 2 Ex -0.204636297 -0.234634719 0.029998423 2 1: GGA PBEJsJrLO 0 3 Ex 0.019777594 0.030316940 0.010539346 2 1: GGA PBEJsJrLO 0 4 Ex -0.028608385 -0.034016990 0.005408604 2 1: GGA PBEJsJrHEG 0 1 Ex -0.214796340 -0.198601372 0.016194967 2 1: GGA PBEJsJrHEG 0 2 Ex -0.185185686 -0.201380676 0.016194990 2 1: GGA PBEJsJrHEG 0 3 Ex 0.024186557 0.029874652 0.005688094 2 1: GGA PBEJsJrHEG 0 4 Ex -0.034985973 -0.037907032 0.002921059 2 1: GGA PBEGcGxLO 0 1 Ex -0.221434781 -0.187905351 0.033529429 2 1: GGA PBEGcGxLO 0 2 Ex -0.200841629 -0.234371083 0.033529454 2 1: GGA PBEGcGxLO 0 3 Ex 0.016820886 0.028603450 0.011782563 2 1: GGA PBEGcGxLO 0 4 Ex -0.024331494 -0.030374894 0.006043400 2 1: GGA PBEGcGxHEG 0 1 Ex -0.210290768 -0.191748621 0.018542147 2 1: GGA PBEGcGxHEG 0 2 Ex -0.182886401 -0.201428570 0.018542169 2 1: GGA PBEGcGxHEG 0 3 Ex 0.022384420 0.028897845 0.006513425 2 1: GGA PBEGcGxHEG 0 4 Ex -0.032379173 -0.035722940 0.003343768 2 1: GGA PBESOL 0 1 Ex -0.221434781 -0.187905351 0.033529429 2 1: GGA PBESOL 0 2 Ex -0.200841629 -0.234371083 0.033529454 2 1: GGA PBESOL 0 3 Ex 0.016820886 0.028603450 0.011782563 2 1: GGA PBESOL 0 4 Ex -0.024331494 -0.030374894 0.006043400 2 1: GGA AM05 0 1 Ex -0.172696572 -0.045519842 0.127176730 2 1: GGA AM05 0 1 Ec -0.031095248 -0.031230187 0.000134939 2 1: GGA AM05 0 2 Ex -0.189959062 -0.317135792 0.127176730 2 1: GGA AM05 0 2 Ec -0.041871538 -0.041736599 0.000134939 2 1: GGA AM05 0 3 Ex -0.014100337 0.080569033 0.094669370 2 1: GGA AM05 0 3 Ec -0.008802284 -0.008849715 0.000047431 2 1: GGA AM05 0 4 Ex 0.020396206 0.032024670 0.011628463 2 1: GGA AM05 0 4 Ec 0.012732546 0.012756859 0.000024313 2 1: GGA PW86 0 1 Ex -0.246404048 -0.175158345 0.071245703 2 1: GGA PW86 0 2 Ex -0.256694565 -0.327940296 0.071245731 2 1: GGA PW86 0 3 Ex -0.008405494 0.031427663 0.039833157 2 1: GGA PW86 0 4 Ex 0.012158589 0.009546430 0.002612159 2 1: GGA B88 0 1 Ex -0.201926947 -0.008105331 0.193821617 2 1: GGA B88 0 2 Ex -0.223715333 -0.417536986 0.193821653 2 1: GGA B88 0 3 Ex -0.017797177 0.130843659 0.148640836 2 1: GGA B88 0 4 Ex 0.025743703 0.046481073 0.020737370 2 1: GGA C09 0 1 Ex -0.219944365 -0.132963653 0.086980712 2 1: GGA C09 0 2 Ex -0.222172358 -0.309153099 0.086980741 2 1: GGA C09 0 3 Ex -0.001819868 0.028667137 0.030487005 2 1: GGA C09 0 4 Ex 0.002632449 -0.013099623 0.015732071 2 1: GGA BH 0 1 Ex -0.250495698 -0.181664579 0.068831119 2 1: GGA BH 0 2 Ex -0.257417204 -0.326248351 0.068831148 2 1: GGA BH 0 3 Ex -0.005653620 0.033085605 0.038739225 2 1: GGA BH 0 4 Ex 0.008177989 0.005831373 0.002346616 2 1: 1: iSpin dens gradDens 1: 1 0.013644096 0.142212084 -0.126044082 0.000386262 1: 2 0.015741018 0.121434330 -0.101192332 0.064430127 1: 3 -0.000551311 -0.081994653 -0.033353111 0.129597726 1: 4 -0.001460531 0.042374336 -0.067166842 0.011900849 1: GGA PW91 0 1 Ex -0.545058835 -0.433270165 0.111788670 2 1: GGA PW91 0 2 Ex -0.526425191 -0.638213862 0.111788671 2 1: GGA PW91 0 3 Ex -0.004899057 0.036621138 0.041520196 2 1: GGA PW91 0 4 Ex -0.012978556 -0.108900289 0.095921733 2 1: GGA PBE 0 1 Ex -0.487022156 -0.473796485 0.013225671 2 1: GGA PBE 0 2 Ex -0.451554230 -0.464779899 0.013225668 2 1: GGA PBE 0 3 Ex -0.009325036 0.146281730 0.155606767 2 1: GGA PBE 0 4 Ex -0.024703836 -0.092935486 0.068231651 2 1: GGA RPBE 0 1 Ex -0.524522095 -0.516062050 0.008460045 2 1: GGA RPBE 0 2 Ex -0.526569970 -0.535030012 0.008460042 2 1: GGA RPBE 0 3 Ex 0.000538416 0.074350901 0.073812485 2 1: GGA RPBE 0 4 Ex 0.001426369 -0.032509071 0.033935439 2 1: GGA revPBE 0 1 Ex -0.563955656 -0.540020954 0.023934702 2 1: GGA revPBE 0 2 Ex -0.475390466 -0.499325165 0.023934699 2 1: GGA revPBE 0 3 Ex -0.023285083 0.278571188 0.301856272 2 1: GGA revPBE 0 4 Ex -0.061686717 -0.192811260 0.131124543 2 1: GGA LYP 0 1 Ex -0.345261145 -0.493661255 0.148400110 2 1: GGA LYP 0 1 Ec -1.072629899 -0.814338087 0.258291812 2 1: GGA LYP 0 2 Ex -0.310728159 -0.162328049 0.148400110 2 1: GGA LYP 0 2 Ec -0.351342873 -0.609634685 0.258291812 2 1: GGA LYP 0 3 Ex -0.009079227 0.542153833 0.551233060 2 1: GGA LYP 0 3 Ec -0.189636904 -0.028633613 0.161003291 2 1: GGA LYP 0 4 Ex -0.024052639 -0.125597446 0.101544807 2 1: GGA LYP 0 4 Ec -0.502385061 -0.748577555 0.246192494 2 1: GGA WC 0 1 Ex -0.479156472 -0.463079944 0.016076528 2 1: GGA WC 0 2 Ex -0.434091247 -0.450167772 0.016076525 2 1: GGA WC 0 3 Ex -0.011848307 0.173108040 0.184956347 2 1: GGA WC 0 4 Ex -0.031388470 -0.112745325 0.081356855 2 1: GGA PBEJsJrLO 0 1 Ex -0.471997923 -0.456786911 0.015211012 2 1: GGA PBEJsJrLO 0 2 Ex -0.422344038 -0.437555047 0.015211009 2 1: GGA PBEJsJrLO 0 3 Ex -0.013054732 0.176294639 0.189349371 2 1: GGA PBEJsJrLO 0 4 Ex -0.034584527 -0.116978307 0.082393780 2 1: GGA PBEJsJrHEG 0 1 Ex -0.427270594 -0.418208005 0.009062589 2 1: GGA PBEJsJrHEG 0 2 Ex -0.407571511 -0.416634098 0.009062587 2 1: GGA PBEJsJrHEG 0 3 Ex -0.005179177 0.101394813 0.106573990 2 1: GGA PBEJsJrHEG 0 4 Ex -0.013720648 -0.060455211 0.046734563 2 1: GGA PBEGcGxLO 0 1 Ex -0.462565924 -0.446735536 0.015830388 2 1: GGA PBEGcGxLO 0 2 Ex -0.405637637 -0.421468023 0.015830386 2 1: GGA PBEGcGxLO 0 3 Ex -0.014967279 0.191118233 0.206085512 2 1: GGA PBEGcGxLO 0 4 Ex -0.039651234 -0.128807086 0.089155852 2 1: GGA PBEGcGxHEG 0 1 Ex -0.421881633 -0.411999640 0.009881993 2 1: GGA PBEGcGxHEG 0 2 Ex -0.396819714 -0.406701705 0.009881991 2 1: GGA PBEGcGxHEG 0 3 Ex -0.006589145 0.112849365 0.119438510 2 1: GGA PBEGcGxHEG 0 4 Ex -0.017455927 -0.069634722 0.052178795 2 1: GGA PBESOL 0 1 Ex -0.462565924 -0.446735536 0.015830388 2 1: GGA PBESOL 0 2 Ex -0.405637637 -0.421468023 0.015830386 2 1: GGA PBESOL 0 3 Ex -0.014967279 0.191118233 0.206085512 2 1: GGA PBESOL 0 4 Ex -0.039651234 -0.128807086 0.089155852 2 1: GGA AM05 0 1 Ex -0.288624515 -0.388426662 0.099802147 2 1: GGA AM05 0 1 Ec -0.043853172 -0.043945374 0.000092202 2 1: GGA AM05 0 2 Ex -0.268151180 -0.168349033 0.099802147 2 1: GGA AM05 0 2 Ec -0.040594682 -0.040502479 0.000092202 2 1: GGA AM05 0 3 Ex -0.005382739 0.361905362 0.367288102 2 1: GGA AM05 0 3 Ec -0.000856705 -0.001861847 0.001005142 2 1: GGA AM05 0 4 Ex -0.014259924 -0.081257103 0.066997180 2 1: GGA AM05 0 4 Ec -0.002269578 -0.001823975 0.000445603 2 1: GGA PW86 0 1 Ex -0.435051961 -0.477394415 0.042342454 2 1: GGA PW86 0 2 Ex -0.401525696 -0.359183238 0.042342458 2 1: GGA PW86 0 3 Ex -0.008814545 0.265313583 0.274128129 2 1: GGA PW86 0 4 Ex -0.023351446 -0.096431450 0.073080005 2 1: GGA B88 0 1 Ex -0.345238070 -0.493634046 0.148395977 2 1: GGA B88 0 2 Ex -0.310707491 -0.162311507 0.148395984 2 1: GGA B88 0 3 Ex -0.009078594 0.542135094 0.551213688 2 1: GGA B88 0 4 Ex -0.024050962 -0.125591477 0.101540515 2 1: GGA C09 0 1 Ex -0.521049971 -0.475855710 0.045194261 2 1: GGA C09 0 2 Ex -0.358982921 -0.404177179 0.045194258 2 1: GGA C09 0 3 Ex -0.042609797 0.486794944 0.529404740 2 1: GGA C09 0 4 Ex -0.112881643 -0.345161079 0.232279437 2 1: GGA BH 0 1 Ex -0.444463074 -0.484080901 0.039617827 2 1: GGA BH 0 2 Ex -0.411168366 -0.371550535 0.039617832 2 1: GGA BH 0 3 Ex -0.008753665 0.262024817 0.270778482 2 1: GGA BH 0 4 Ex -0.023190163 -0.096961674 0.073771511 2 1: 1: iSpin dens gradDens 1: 1 1.108215499 7.558350274 -1.970271645 3.111955495 1: 2 0.886843880 -7.748366575 -8.139511163 -4.972538492 1: 3 -0.121908398 6.612686703 2.470174092 2.362156981 1: 4 -0.697678676 -4.151668219 9.953874076 7.582497009 1: GGA PW91 0 1 Ex -1.630441679 -1.567890693 0.062550985 2 1: GGA PW91 0 2 Ex -1.731667621 -1.794218592 0.062550971 2 1: GGA PW91 0 3 Ex -0.055744691 -0.032419899 0.023324792 2 1: GGA PW91 0 4 Ex -0.319025454 -0.313177472 0.005847982 2 1: GGA PBE 0 1 Ex -1.320404874 -1.209496414 0.110908460 2 1: GGA PBE 0 2 Ex -1.315376626 -1.426285070 0.110908444 2 1: GGA PBE 0 3 Ex 0.002769034 -0.011416718 0.014185753 2 1: GGA PBE 0 4 Ex 0.015847113 0.035921323 0.020074210 2 1: GGA RPBE 0 1 Ex -1.344303053 -1.210126740 0.134176313 2 1: GGA RPBE 0 2 Ex -1.376450515 -1.510626812 0.134176297 2 1: GGA RPBE 0 3 Ex -0.017703469 -0.030652975 0.012949506 2 1: GGA RPBE 0 4 Ex -0.101316504 -0.077766894 0.023549610 2 1: GGA revPBE 0 1 Ex -1.354004839 -1.216804858 0.137199980 2 1: GGA revPBE 0 2 Ex -1.382553433 -1.519753397 0.137199964 2 1: GGA revPBE 0 3 Ex -0.015721588 -0.036567654 0.020846067 2 1: GGA revPBE 0 4 Ex -0.089974249 -0.064565139 0.025409110 2 1: GGA LYP 0 1 Ex -1.133370223 -0.969762805 0.163607418 2 1: GGA LYP 0 1 Ec 0.041592420 0.095901570 0.054309150 2 1: GGA LYP 0 2 Ex -1.058407035 -1.222014453 0.163607418 2 1: GGA LYP 0 2 Ec 0.042925976 -0.011383174 0.054309150 2 1: GGA LYP 0 3 Ex 0.041281905 -0.015914895 0.057196800 2 1: GGA LYP 0 3 Ec 0.000734384 0.006730548 0.005996164 2 1: GGA LYP 0 4 Ex 0.236255299 0.272205645 0.035950346 2 1: GGA LYP 0 4 Ec 0.004202859 0.011771199 0.007568340 2 1: GGA WC 0 1 Ex -1.354664340 -1.274572391 0.080091949 2 1: GGA WC 0 2 Ex -1.337768326 -1.417860260 0.080091934 2 1: GGA WC 0 3 Ex 0.009304563 -0.001977440 0.011282003 2 1: GGA WC 0 4 Ex 0.053249776 0.067927602 0.014677826 2 1: GGA PBEJsJrLO 0 1 Ex -1.302289896 -1.210443713 0.091846183 2 1: GGA PBEJsJrLO 0 2 Ex -1.286365080 -1.378211248 0.091846168 2 1: GGA PBEJsJrLO 0 3 Ex 0.008769728 -0.004771071 0.013540800 2 1: GGA PBEJsJrLO 0 4 Ex 0.050188932 0.067126242 0.016937310 2 1: GGA PBEJsJrHEG 0 1 Ex -1.282645346 -1.206354760 0.076290586 2 1: GGA PBEJsJrHEG 0 2 Ex -1.246776836 -1.323067408 0.076290573 2 1: GGA PBEJsJrHEG 0 3 Ex 0.019752634 0.010007340 0.009745295 2 1: GGA PBEJsJrHEG 0 4 Ex 0.113043826 0.126850056 0.013806230 2 1: GGA PBEGcGxLO 0 1 Ex -1.292686123 -1.210730703 0.081955420 2 1: GGA PBEGcGxLO 0 2 Ex -1.269112937 -1.351068342 0.081955405 2 1: GGA PBEGcGxLO 0 3 Ex 0.012981652 -0.000356246 0.013337898 2 1: GGA PBEGcGxLO 0 4 Ex 0.074293664 0.089626364 0.015332699 2 1: GGA PBEGcGxHEG 0 1 Ex -1.275578414 -1.206491943 0.069086471 2 1: GGA PBEGcGxHEG 0 2 Ex -1.236019684 -1.305106141 0.069086457 2 1: GGA PBEGcGxHEG 0 3 Ex 0.021784822 0.012307545 0.009477277 2 1: GGA PBEGcGxHEG 0 4 Ex 0.124673988 0.137290463 0.012616475 2 1: GGA PBESOL 0 1 Ex -1.292686123 -1.210730703 0.081955420 2 1: GGA PBESOL 0 2 Ex -1.269112937 -1.351068342 0.081955405 2 1: GGA PBESOL 0 3 Ex 0.012981652 -0.000356246 0.013337898 2 1: GGA PBESOL 0 4 Ex 0.074293664 0.089626364 0.015332699 2 1: GGA AM05 0 1 Ex -1.092837709 -1.010543649 0.082294060 2 1: GGA AM05 0 1 Ec -0.084729734 -0.086126041 0.001396307 2 1: GGA AM05 0 2 Ex -0.993141159 -1.075435220 0.082294061 2 1: GGA AM05 0 2 Ec -0.096226544 -0.094830237 0.001396307 2 1: GGA AM05 0 3 Ex 0.054902461 0.018983359 0.035919102 2 1: GGA AM05 0 3 Ec -0.006331244 -0.006186915 0.000144329 2 1: GGA AM05 0 4 Ex 0.314205395 0.333537540 0.019332145 2 1: GGA AM05 0 4 Ec -0.036233550 -0.036480291 0.000246742 2 1: GGA PW86 0 1 Ex -1.260844232 -1.128629191 0.132215041 2 1: GGA PW86 0 2 Ex -1.220652182 -1.352867207 0.132215025 2 1: GGA PW86 0 3 Ex 0.022133589 -0.007377543 0.029511132 2 1: GGA PW86 0 4 Ex 0.126669969 0.152802310 0.026132341 2 1: GGA B88 0 1 Ex -1.132193268 -0.968680806 0.163512462 2 1: GGA B88 0 2 Ex -1.057428557 -1.220941001 0.163512444 2 1: GGA B88 0 3 Ex 0.041172605 -0.016005465 0.057178069 2 1: GGA B88 0 4 Ex 0.235629774 0.271561772 0.035931998 2 1: GGA C09 0 1 Ex -1.402752204 -1.321311559 0.081440645 2 1: GGA C09 0 2 Ex -1.424123322 -1.505563951 0.081440629 2 1: GGA C09 0 3 Ex -0.011768983 -0.027547716 0.015778734 2 1: GGA C09 0 4 Ex -0.067353589 -0.051676061 0.015677528 2 1: GGA BH 0 1 Ex -1.246237729 -1.146006998 0.100230731 2 1: GGA BH 0 2 Ex -1.218560337 -1.318791052 0.100230716 2 1: GGA BH 0 3 Ex 0.015241821 -0.010482323 0.025724144 2 1: GGA BH 0 4 Ex 0.087228555 0.107624911 0.020396356 2 1: 1: iSpin dens gradDens 1: 1 0.073070519 -0.356403759 0.796148017 0.801081453 1: 2 0.121741371 0.385640186 0.181590907 0.325051722 1: 3 0.009870581 0.669726048 0.146145873 -0.718810262 1: 4 -0.010311133 0.856216994 -0.764069030 -0.069831672 1: GGA PW91 0 1 Ex -1.071224439 -1.211909409 0.140684969 2 1: GGA PW91 0 2 Ex -0.603188027 -0.462503053 0.140684974 2 1: GGA PW91 0 3 Ex 0.094919055 0.119210255 0.024291200 2 1: GGA PW91 0 4 Ex -0.099155565 0.256130006 0.355285571 2 1: GGA PBE 0 1 Ex -0.759950928 -0.885301960 0.125351032 2 1: GGA PBE 0 2 Ex -0.576633383 -0.451282347 0.125351036 2 1: GGA PBE 0 3 Ex 0.037177296 -0.137781925 0.174959221 2 1: GGA PBE 0 4 Ex -0.038836625 0.089521864 0.128358490 2 1: GGA RPBE 0 1 Ex -0.884811538 -1.057453572 0.172642034 2 1: GGA RPBE 0 2 Ex -0.543063122 -0.370421083 0.172642039 2 1: GGA RPBE 0 3 Ex 0.069307507 -0.108028294 0.177335801 2 1: GGA RPBE 0 4 Ex -0.072400899 0.165294599 0.237695499 2 1: GGA revPBE 0 1 Ex -0.812655520 -0.967121375 0.154465855 2 1: GGA revPBE 0 2 Ex -0.546900395 -0.392434535 0.154465860 2 1: GGA revPBE 0 3 Ex 0.053895861 -0.203530054 0.257425914 2 1: GGA revPBE 0 4 Ex -0.056301388 0.061828101 0.118129488 2 1: GGA LYP 0 1 Ex -0.509974480 -0.618710893 0.108736413 2 1: GGA LYP 0 1 Ec -0.462244994 -0.509490797 0.047245803 2 1: GGA LYP 0 2 Ex -0.550240557 -0.441504145 0.108736413 2 1: GGA LYP 0 2 Ec -0.071466379 -0.024220576 0.047245803 2 1: GGA LYP 0 3 Ex -0.008166070 -0.469204497 0.461038427 2 1: GGA LYP 0 3 Ec 0.079250964 0.250227270 0.170976306 2 1: GGA LYP 0 4 Ex 0.008530545 -0.176179529 0.184710074 2 1: GGA LYP 0 4 Ec -0.082788162 0.192388403 0.275176564 2 1: GGA WC 0 1 Ex -0.750353418 -0.843475529 0.093122111 2 1: GGA WC 0 2 Ex -0.592877063 -0.499754948 0.093122115 2 1: GGA WC 0 3 Ex 0.031936632 -0.113695355 0.145631987 2 1: GGA WC 0 4 Ex -0.033362056 0.047006783 0.080368839 2 1: GGA PBEJsJrLO 0 1 Ex -0.716291544 -0.820067430 0.103775886 2 1: GGA PBEJsJrLO 0 2 Ex -0.570660827 -0.466884936 0.103775891 2 1: GGA PBEJsJrLO 0 3 Ex 0.029534305 -0.138079252 0.167613556 2 1: GGA PBEJsJrLO 0 4 Ex -0.030852505 0.053618046 0.084470551 2 1: GGA PBEJsJrHEG 0 1 Ex -0.684099874 -0.770310992 0.086211117 2 1: GGA PBEJsJrHEG 0 2 Ex -0.588291331 -0.502080209 0.086211122 2 1: GGA PBEJsJrHEG 0 3 Ex 0.019430233 -0.100739493 0.120169725 2 1: GGA PBEJsJrHEG 0 4 Ex -0.020297460 0.068135031 0.088432491 2 1: GGA PBEGcGxLO 0 1 Ex -0.689628726 -0.780826007 0.091197281 2 1: GGA PBEGcGxLO 0 2 Ex -0.570825594 -0.479628309 0.091197285 2 1: GGA PBEGcGxLO 0 3 Ex 0.024093598 -0.139276830 0.163370428 2 1: GGA PBEGcGxLO 0 4 Ex -0.025168964 0.033676511 0.058845475 2 1: GGA PBEGcGxHEG 0 1 Ex -0.668319515 -0.746699176 0.078379661 2 1: GGA PBEGcGxHEG 0 2 Ex -0.585174065 -0.506794399 0.078379666 2 1: GGA PBEGcGxHEG 0 3 Ex 0.016862123 -0.100669025 0.117531148 2 1: GGA PBEGcGxHEG 0 4 Ex -0.017614728 0.054860494 0.072475222 2 1: GGA PBESOL 0 1 Ex -0.689628726 -0.780826007 0.091197281 2 1: GGA PBESOL 0 2 Ex -0.570825594 -0.479628309 0.091197285 2 1: GGA PBESOL 0 3 Ex 0.024093598 -0.139276830 0.163370428 2 1: GGA PBESOL 0 4 Ex -0.025168964 0.033676511 0.058845475 2 1: GGA AM05 0 1 Ex -0.442053997 -0.488465055 0.046411059 2 1: GGA AM05 0 1 Ec -0.064069927 -0.061507456 0.002562472 2 1: GGA AM05 0 2 Ex -0.546851216 -0.500440157 0.046411059 2 1: GGA AM05 0 2 Ec -0.052199801 -0.054762273 0.002562472 2 1: GGA AM05 0 3 Ex -0.021253161 -0.304873308 0.283620147 2 1: GGA AM05 0 3 Ec 0.002407294 0.005202253 0.002794959 2 1: GGA AM05 0 4 Ex 0.022201750 -0.139765194 0.161966944 2 1: GGA AM05 0 4 Ec -0.002514738 -0.005886915 0.003372177 2 1: GGA PW86 0 1 Ex -0.659836258 -0.771341729 0.111505470 2 1: GGA PW86 0 2 Ex -0.596800481 -0.485295005 0.111505475 2 1: GGA PW86 0 3 Ex 0.012783827 -0.251587305 0.264371132 2 1: GGA PW86 0 4 Ex -0.013354406 -0.003264697 0.010089709 2 1: GGA B88 0 1 Ex -0.509876263 -0.618597879 0.108721615 2 1: GGA B88 0 2 Ex -0.550115445 -0.441393826 0.108721619 2 1: GGA B88 0 3 Ex -0.008160615 -0.469152162 0.460991547 2 1: GGA B88 0 4 Ex 0.008524847 -0.176175298 0.184700145 2 1: GGA C09 0 1 Ex -0.696282230 -0.782168405 0.085886175 2 1: GGA C09 0 2 Ex -0.555432928 -0.469546749 0.085886179 2 1: GGA C09 0 3 Ex 0.028564621 -0.229434189 0.257998810 2 1: GGA C09 0 4 Ex -0.029839542 -0.074114179 0.044274638 2 1: GGA BH 0 1 Ex -0.674936167 -0.778486450 0.103550283 2 1: GGA BH 0 2 Ex -0.536910071 -0.433359784 0.103550286 2 1: GGA BH 0 3 Ex 0.027992067 -0.222194905 0.250186972 2 1: GGA BH 0 4 Ex -0.029241433 -0.024348731 0.004892702 2 1: 1: iSpin dens gradDens 1: 1 0.764852076 0.311476777 4.044384204 5.663161443 1: 2 1.027369881 6.227414574 -3.685513923 -4.509220123 1: 3 -0.494752285 7.485036181 -0.924011778 5.604051516 1: 4 0.633408537 0.554660029 7.664848560 2.628845278 1: GGA PW91 0 1 Ex -0.667468407 -0.711870372 0.044401966 2 1: GGA PW91 0 2 Ex -0.881225862 -0.836823888 0.044401974 2 1: GGA PW91 0 3 Ex 0.402856443 0.387178730 0.015677714 2 1: GGA PW91 0 4 Ex -0.515758528 -0.537205574 0.021447046 2 1: GGA PBE 0 1 Ex -1.164311108 -1.207015377 0.042704269 2 1: GGA PBE 0 2 Ex -1.240108614 -1.197404336 0.042704278 2 1: GGA PBE 0 3 Ex 0.142851221 0.129231223 0.013619998 2 1: GGA PBE 0 4 Ex -0.182885831 -0.202373798 0.019487967 2 1: GGA RPBE 0 1 Ex -1.165486189 -1.209922331 0.044436142 2 1: GGA RPBE 0 2 Ex -1.240156732 -1.195720581 0.044436151 2 1: GGA RPBE 0 3 Ex 0.140727300 0.126499587 0.014227713 2 1: GGA RPBE 0 4 Ex -0.180166673 -0.200488213 0.020321540 2 1: GGA revPBE 0 1 Ex -1.297973130 -1.342002467 0.044029337 2 1: GGA revPBE 0 2 Ex -1.336096302 -1.292066956 0.044029346 2 1: GGA revPBE 0 3 Ex 0.071848561 0.057878221 0.013970340 2 1: GGA revPBE 0 4 Ex -0.091984399 -0.112020606 0.020036207 2 1: GGA LYP 0 1 Ex -1.221420392 -1.324782352 0.103361960 2 1: GGA LYP 0 1 Ec -0.195495246 -0.196061477 0.000566230 2 1: GGA LYP 0 2 Ex -1.281764130 -1.178402170 0.103361960 2 1: GGA LYP 0 2 Ec -0.153248686 -0.152682456 0.000566230 2 1: GGA LYP 0 3 Ex 0.113726390 0.147672076 0.033945686 2 1: GGA LYP 0 3 Ec -0.079619674 -0.110041469 0.030421795 2 1: GGA LYP 0 4 Ex -0.145598653 -0.140503161 0.005095492 2 1: GGA LYP 0 4 Ec 0.101933397 0.078053746 0.023879652 2 1: GGA WC 0 1 Ex -1.165883160 -1.204086817 0.038203657 2 1: GGA WC 0 2 Ex -1.243248314 -1.205044648 0.038203666 2 1: GGA WC 0 3 Ex 0.145805678 0.133657696 0.012147982 2 1: GGA WC 0 4 Ex -0.186668286 -0.204073825 0.017405538 2 1: GGA PBEJsJrLO 0 1 Ex -1.168554418 -1.198789776 0.030235358 2 1: GGA PBEJsJrLO 0 2 Ex -1.246688354 -1.216452987 0.030235367 2 1: GGA PBEJsJrLO 0 3 Ex 0.147254557 0.137650650 0.009603908 2 1: GGA PBEJsJrLO 0 4 Ex -0.188523220 -0.202290353 0.013767133 2 1: GGA PBEJsJrHEG 0 1 Ex -1.092134586 -1.121564618 0.029430032 2 1: GGA PBEJsJrHEG 0 2 Ex -1.191830462 -1.162400422 0.029430040 2 1: GGA PBEJsJrHEG 0 3 Ex 0.187891112 0.178504485 0.009386627 2 1: GGA PBEJsJrHEG 0 4 Ex -0.240548327 -0.253978858 0.013430531 2 1: GGA PBEGcGxLO 0 1 Ex -1.170082379 -1.195035632 0.024953253 2 1: GGA PBEGcGxLO 0 2 Ex -1.249314474 -1.224361212 0.024953262 2 1: GGA PBEGcGxLO 0 3 Ex 0.149324196 0.141428711 0.007895485 2 1: GGA PBEGcGxLO 0 4 Ex -0.191172882 -0.202510984 0.011338101 2 1: GGA PBEGcGxHEG 0 1 Ex -1.093900862 -1.118288817 0.024387956 2 1: GGA PBEGcGxHEG 0 2 Ex -1.194517654 -1.170129690 0.024387964 2 1: GGA PBEGcGxHEG 0 3 Ex 0.189626711 0.181862624 0.007764087 2 1: GGA PBEGcGxHEG 0 4 Ex -0.242770334 -0.253888657 0.011118323 2 1: GGA PBESOL 0 1 Ex -1.170082379 -1.195035632 0.024953253 2 1: GGA PBESOL 0 2 Ex -1.249314474 -1.224361212 0.024953262 2 1: GGA PBESOL 0 3 Ex 0.149324196 0.141428711 0.007895485 2 1: GGA PBESOL 0 4 Ex -0.191172882 -0.202510984 0.011338101 2 1: GGA AM05 0 1 Ex -1.135771987 -1.175335075 0.039563088 2 1: GGA AM05 0 1 Ec -0.135517355 -0.133095964 0.002421391 2 1: GGA AM05 0 2 Ex -1.230954732 -1.191391644 0.039563088 2 1: GGA AM05 0 2 Ec -0.111695748 -0.114117138 0.002421391 2 1: GGA AM05 0 3 Ex 0.179385472 0.209380418 0.029994946 2 1: GGA AM05 0 3 Ec -0.044895219 -0.044120080 0.000775139 2 1: GGA AM05 0 4 Ex -0.229658948 -0.214428555 0.015230393 2 1: GGA AM05 0 4 Ec 0.057477279 0.058584512 0.001107233 2 1: GGA PW86 0 1 Ex -1.292248512 -1.358570813 0.066322301 2 1: GGA PW86 0 2 Ex -1.324614447 -1.258292135 0.066322312 2 1: GGA PW86 0 3 Ex 0.060998226 0.054933378 0.006064849 2 1: GGA PW86 0 4 Ex -0.078093216 -0.096574172 0.018480955 2 1: GGA B88 0 1 Ex -1.220512149 -1.323833775 0.103321626 2 1: GGA B88 0 2 Ex -1.280635311 -1.177313670 0.103321641 2 1: GGA B88 0 3 Ex 0.113310683 0.147262475 0.033951791 2 1: GGA B88 0 4 Ex -0.145066443 -0.139957833 0.005108610 2 1: GGA C09 0 1 Ex -1.314542176 -1.333707304 0.019165128 2 1: GGA C09 0 2 Ex -1.355258500 -1.336093363 0.019165137 2 1: GGA C09 0 3 Ex 0.076735725 0.070599377 0.006136348 2 1: GGA C09 0 4 Ex -0.098241210 -0.107005807 0.008764597 2 1: GGA BH 0 1 Ex -1.309838485 -1.342460493 0.032622008 2 1: GGA BH 0 2 Ex -1.351612770 -1.318990752 0.032622018 2 1: GGA BH 0 3 Ex 0.078729605 0.083139974 0.004410369 2 1: GGA BH 0 4 Ex -0.100793883 -0.104109111 0.003315228 2 1: 1: iSpin dens gradDens 1: 1 0.007037749 0.074414853 0.015267388 0.044998134 1: 2 0.009875374 0.008774516 -0.050347276 0.040480571 1: 3 0.000923974 -0.036032548 -0.059702575 0.012308716 1: 4 -0.003008195 0.024984051 -0.052276086 0.083356441 1: GGA PW91 0 1 Ex -0.152422240 -0.249734481 0.097312241 2 1: GGA PW91 0 2 Ex -0.214076181 -0.116763947 0.097312235 2 1: GGA PW91 0 3 Ex -0.020075459 0.085515986 0.105591445 2 1: GGA PW91 0 4 Ex 0.065359967 0.143689849 0.078329881 2 1: GGA PBE 0 1 Ex -0.343064731 -0.447602153 0.104537422 2 1: GGA PBE 0 2 Ex -0.292931973 -0.188394558 0.104537415 2 1: GGA PBE 0 3 Ex 0.016323987 0.130215643 0.113891656 2 1: GGA PBE 0 4 Ex -0.053146244 0.031140823 0.084287067 2 1: GGA RPBE 0 1 Ex -0.339278308 -0.480117345 0.140839037 2 1: GGA RPBE 0 2 Ex -0.278480715 -0.137641686 0.140839029 2 1: GGA RPBE 0 3 Ex 0.019796619 0.173218601 0.153421982 2 1: GGA RPBE 0 4 Ex -0.064452143 0.049098377 0.113550519 2 1: GGA revPBE 0 1 Ex -0.400160668 -0.533257703 0.133097034 2 1: GGA revPBE 0 2 Ex -0.306529107 -0.173432081 0.133097026 2 1: GGA revPBE 0 3 Ex 0.030487858 0.175510823 0.145022966 2 1: GGA revPBE 0 4 Ex -0.099259765 0.008059471 0.107319236 2 1: GGA LYP 0 1 Ex -0.319484205 -0.505223809 0.185739604 2 1: GGA LYP 0 1 Ec -1.272232680 -1.090496453 0.181736226 2 1: GGA LYP 0 2 Ex -0.280114892 -0.094375288 0.185739604 2 1: GGA LYP 0 2 Ec -0.634812198 -0.816548424 0.181736226 2 1: GGA LYP 0 3 Ex 0.012819246 0.220472521 0.207653275 2 1: GGA LYP 0 3 Ec 0.207553785 -0.006361167 0.213914952 2 1: GGA LYP 0 4 Ex -0.041735807 0.109649279 0.151385086 2 1: GGA LYP 0 4 Ec -0.675735899 -0.827156084 0.151420184 2 1: GGA WC 0 1 Ex -0.343790556 -0.423980960 0.080190404 2 1: GGA WC 0 2 Ex -0.297257770 -0.217067374 0.080190396 2 1: GGA WC 0 3 Ex 0.015151781 0.102527532 0.087375751 2 1: GGA WC 0 4 Ex -0.049329877 0.015329521 0.064659398 2 1: GGA PBEJsJrLO 0 1 Ex -0.341226544 -0.430140637 0.088914093 2 1: GGA PBEJsJrLO 0 2 Ex -0.290908164 -0.201994079 0.088914085 2 1: GGA PBEJsJrLO 0 3 Ex 0.016384428 0.113263349 0.096878920 2 1: GGA PBEJsJrLO 0 4 Ex -0.053343023 0.018349814 0.071692837 2 1: GGA PBEJsJrHEG 0 1 Ex -0.308634256 -0.380512094 0.071877838 2 1: GGA PBEJsJrHEG 0 2 Ex -0.283385482 -0.211507651 0.071877831 2 1: GGA PBEJsJrHEG 0 3 Ex 0.008221384 0.086530941 0.078309557 2 1: GGA PBEJsJrHEG 0 4 Ex -0.026766481 0.031187600 0.057954081 2 1: GGA PBEGcGxLO 0 1 Ex -0.340586358 -0.420208810 0.079622452 2 1: GGA PBEGcGxLO 0 2 Ex -0.291087767 -0.211465322 0.079622445 2 1: GGA PBEGcGxLO 0 3 Ex 0.016117493 0.102879247 0.086761754 2 1: GGA PBEGcGxLO 0 4 Ex -0.052473957 0.011728976 0.064202933 2 1: GGA PBEGcGxHEG 0 1 Ex -0.307839039 -0.374092541 0.066253502 2 1: GGA PBEGcGxHEG 0 2 Ex -0.282298353 -0.216044858 0.066253495 2 1: GGA PBEGcGxHEG 0 3 Ex 0.008316435 0.080501372 0.072184937 2 1: GGA PBEGcGxHEG 0 4 Ex -0.027075940 0.026344237 0.053420177 2 1: GGA PBESOL 0 1 Ex -0.340586358 -0.420208810 0.079622452 2 1: GGA PBESOL 0 2 Ex -0.291087767 -0.211465322 0.079622445 2 1: GGA PBESOL 0 3 Ex 0.016117493 0.102879247 0.086761754 2 1: GGA PBESOL 0 4 Ex -0.052473957 0.011728976 0.064202933 2 1: GGA AM05 0 1 Ex -0.276921947 -0.379621054 0.102699107 2 1: GGA AM05 0 1 Ec -0.045873652 -0.042934268 0.002939384 2 1: GGA AM05 0 2 Ex -0.262327764 -0.159628657 0.102699108 2 1: GGA AM05 0 2 Ec -0.039151152 -0.042090536 0.002939384 2 1: GGA AM05 0 3 Ex 0.004752087 0.120088606 0.115336519 2 1: GGA AM05 0 3 Ec 0.002188948 -0.001013132 0.003202080 2 1: GGA AM05 0 4 Ex -0.015471441 0.068392371 0.083863812 2 1: GGA AM05 0 4 Ec -0.007126589 -0.009496473 0.002369884 2 1: GGA PW86 0 1 Ex -0.367783189 -0.486785939 0.119002750 2 1: GGA PW86 0 2 Ex -0.311637451 -0.192634710 0.119002741 2 1: GGA PW86 0 3 Ex 0.018281905 0.149357750 0.131075846 2 1: GGA PW86 0 4 Ex -0.059520665 0.036867129 0.096387794 2 1: GGA B88 0 1 Ex -0.319470586 -0.505206791 0.185736206 2 1: GGA B88 0 2 Ex -0.280102244 -0.094366048 0.185736196 2 1: GGA B88 0 3 Ex 0.012818930 0.220468373 0.207649443 2 1: GGA B88 0 4 Ex -0.041734777 0.109647556 0.151382333 2 1: GGA C09 0 1 Ex -0.408688183 -0.491650811 0.082962628 2 1: GGA C09 0 2 Ex -0.314227955 -0.231265334 0.082962621 2 1: GGA C09 0 3 Ex 0.030757684 0.121132728 0.090375044 2 1: GGA C09 0 4 Ex -0.100138243 -0.033250087 0.066888156 2 1: GGA BH 0 1 Ex -0.358354338 -0.474434413 0.116080075 2 1: GGA BH 0 2 Ex -0.287744840 -0.171664773 0.116080068 2 1: GGA BH 0 3 Ex 0.022991524 0.150843177 0.127851653 2 1: GGA BH 0 4 Ex -0.074853842 0.019165156 0.094018999 2 1: 1: iSpin dens gradDens 1: 1 1.291544278 -10.680533765 7.551978929 4.230027083 1: 2 1.147340599 8.192700965 -7.195909497 -1.378661446 1: 3 0.065131692 -0.501246307 9.187784854 -0.126797178 1: 4 0.133924372 3.002281301 6.366244156 -7.349850762 1: GGA PW91 0 1 Ex -1.234565421 -1.505811673 0.271246252 2 1: GGA PW91 0 1 Ec -0.091417633 -0.091416497 0.000001136 2 1: GGA PW91 0 2 Ex -1.194560207 -0.923313953 0.271246254 2 1: GGA PW91 0 2 Ec -0.097009547 -0.097011711 0.000002164 2 1: GGA PW91 0 3 Ex -0.018068938 -0.651259847 0.633190909 2 1: GGA PW91 0 3 Ec 0.002525669 0.002527160 0.000001491 2 1: GGA PW91 0 4 Ex -0.037153512 0.416820219 0.453973731 2 1: GGA PW91 0 4 Ec 0.005193304 0.005196369 0.000003065 2 1: GGA PBE 0 1 Ex -1.226967096 -1.508537841 0.281570745 2 1: GGA PBE 0 2 Ex -1.202605243 -0.921034495 0.281570748 2 1: GGA PBE 0 3 Ex -0.011003386 -0.646993630 0.635990244 2 1: GGA PBE 0 4 Ex -0.022625262 0.438268347 0.460893608 2 1: GGA RPBE 0 1 Ex -1.140546303 -1.497151326 0.356605023 2 1: GGA RPBE 0 2 Ex -1.095316958 -0.738711932 0.356605025 2 1: GGA RPBE 0 3 Ex -0.020428493 -0.871126432 0.850697939 2 1: GGA RPBE 0 4 Ex -0.042005251 0.563704307 0.605709558 2 1: GGA revPBE 0 1 Ex -1.156594941 -1.493967009 0.337372069 2 1: GGA revPBE 0 2 Ex -1.107916539 -0.770544467 0.337372072 2 1: GGA revPBE 0 3 Ex -0.021986309 -0.830132507 0.808146197 2 1: GGA revPBE 0 4 Ex -0.045208447 0.529452254 0.574660701 2 1: GGA LYP 0 1 Ex -1.208632383 -1.494982545 0.286350162 2 1: GGA LYP 0 1 Ec -0.066577771 -0.073829635 0.007251865 2 1: GGA LYP 0 2 Ex -1.150124917 -0.863774755 0.286350162 2 1: GGA LYP 0 2 Ec -0.068179314 -0.060927449 0.007251865 2 1: GGA LYP 0 3 Ex -0.026425749 -0.722975474 0.696549724 2 1: GGA LYP 0 3 Ec 0.000723360 0.024562825 0.023839465 2 1: GGA LYP 0 4 Ex -0.054336864 0.438581900 0.492918763 2 1: GGA LYP 0 4 Ec 0.001487380 -0.006202272 0.007689652 2 1: GGA WC 0 1 Ex -1.260224605 -1.460640901 0.200416296 2 1: GGA WC 0 2 Ex -1.191326937 -0.990910638 0.200416299 2 1: GGA WC 0 3 Ex -0.031118636 -0.535069939 0.503951303 2 1: GGA WC 0 4 Ex -0.063986418 0.289000730 0.352987148 2 1: GGA PBEJsJrLO 0 1 Ex -1.223124788 -1.450377021 0.227252233 2 1: GGA PBEJsJrLO 0 2 Ex -1.176216935 -0.948964699 0.227252236 2 1: GGA PBEJsJrLO 0 3 Ex -0.021186615 -0.561046751 0.539860136 2 1: GGA PBEJsJrLO 0 4 Ex -0.043564109 0.341334512 0.384898620 2 1: GGA PBEJsJrHEG 0 1 Ex -1.264925100 -1.458649600 0.193724500 2 1: GGA PBEJsJrHEG 0 2 Ex -1.232013959 -1.038289455 0.193724503 2 1: GGA PBEJsJrHEG 0 3 Ex -0.014864796 -0.452180326 0.437315530 2 1: GGA PBEJsJrHEG 0 4 Ex -0.030565128 0.286412209 0.316977337 2 1: GGA PBEGcGxLO 0 1 Ex -1.228084636 -1.426580037 0.198495401 2 1: GGA PBEGcGxLO 0 2 Ex -1.172591838 -0.974096435 0.198495404 2 1: GGA PBEGcGxLO 0 3 Ex -0.025064130 -0.508646101 0.483581970 2 1: GGA PBEGcGxLO 0 4 Ex -0.051537090 0.290509637 0.342046728 2 1: GGA PBEGcGxHEG 0 1 Ex -1.261699996 -1.435007254 0.173307258 2 1: GGA PBEGcGxHEG 0 2 Ex -1.219548986 -1.046241724 0.173307261 2 1: GGA PBEGcGxHEG 0 3 Ex -0.019038118 -0.421468478 0.402430360 2 1: GGA PBEGcGxHEG 0 4 Ex -0.039146349 0.249873040 0.289019390 2 1: GGA PBESOL 0 1 Ex -1.228084636 -1.426580037 0.198495401 2 1: GGA PBESOL 0 2 Ex -1.172591838 -0.974096435 0.198495404 2 1: GGA PBESOL 0 3 Ex -0.025064130 -0.508646101 0.483581970 2 1: GGA PBESOL 0 4 Ex -0.051537090 0.290509637 0.342046728 2 1: GGA AM05 0 1 Ex -1.218707181 -1.337950901 0.119243721 2 1: GGA AM05 0 1 Ec -0.078111620 -0.073222694 0.004888926 2 1: GGA AM05 0 2 Ex -1.137004378 -1.017760657 0.119243721 2 1: GGA AM05 0 2 Ec -0.081311559 -0.086200486 0.004888926 2 1: GGA AM05 0 3 Ex -0.036902261 -0.370646670 0.333744409 2 1: GGA AM05 0 3 Ec 0.001445299 0.010150956 0.008705657 2 1: GGA AM05 0 4 Ex -0.075878762 0.150629898 0.226508659 2 1: GGA AM05 0 4 Ec 0.002971837 -0.003894088 0.006865925 2 1: GGA PW86 0 1 Ex -1.272751646 -1.562589856 0.289838210 2 1: GGA PW86 0 2 Ex -1.265569417 -0.975731204 0.289838213 2 1: GGA PW86 0 3 Ex -0.003243958 -0.628776068 0.625532110 2 1: GGA PW86 0 4 Ex -0.006670256 0.453588241 0.460258497 2 1: GGA B88 0 1 Ex -1.207325765 -1.493487614 0.286161849 2 1: GGA B88 0 2 Ex -1.148947256 -0.862785404 0.286161852 2 1: GGA B88 0 3 Ex -0.026367504 -0.722493386 0.696125882 2 1: GGA B88 0 4 Ex -0.054217099 0.438394134 0.492611233 2 1: GGA C09 0 1 Ex -1.192274418 -1.381403164 0.189128746 2 1: GGA C09 0 2 Ex -1.100533089 -0.911404340 0.189128749 2 1: GGA C09 0 3 Ex -0.041436308 -0.556466801 0.515030494 2 1: GGA C09 0 4 Ex -0.085201708 0.267096647 0.352298356 2 1: GGA BH 0 1 Ex -1.150201669 -1.360882714 0.210681045 2 1: GGA BH 0 2 Ex -1.025689383 -0.815008335 0.210681048 2 1: GGA BH 0 3 Ex -0.056237788 -0.670792246 0.614554458 2 1: GGA BH 0 4 Ex -0.115636646 0.296666653 0.412303299 2 1: 1: iSpin dens gradDens 1: 1 0.003740167 -0.008527939 0.025081404 0.016917944 1: 2 0.005057465 0.026114305 0.006712237 -0.039681602 1: 3 0.000924253 -0.027256377 -0.041561819 -0.040599286 1: 4 -0.000418626 0.024996095 0.025718131 -0.031742172 1: GGA PW91 0 1 Ex -0.214292274 -0.133937222 0.080355052 2 1: GGA PW91 0 2 Ex -0.450822760 -0.531177810 0.080355051 2 1: GGA PW91 0 3 Ex -0.165956373 0.002668805 0.168625178 2 1: GGA PW91 0 4 Ex 0.075167424 0.321034757 0.245867333 2 1: GGA PBE 0 1 Ex -0.334348273 -0.339364580 0.005016307 2 1: GGA PBE 0 2 Ex -0.355841555 -0.350825250 0.005016306 2 1: GGA PBE 0 3 Ex -0.015080285 -0.026850091 0.011769806 2 1: GGA PBE 0 4 Ex 0.006830387 -0.011262875 0.018093262 2 1: GGA RPBE 0 3 Ex -0.026056172 -0.026057502 0.000001329 2 1: GGA RPBE 0 4 Ex 0.011801748 0.011799545 0.000002203 2 1: GGA revPBE 0 1 Ex -0.404877822 -0.416208611 0.011330789 2 1: GGA revPBE 0 2 Ex -0.415921348 -0.404590560 0.011330788 2 1: GGA revPBE 0 3 Ex -0.007748445 -0.034151293 0.026402848 2 1: GGA revPBE 0 4 Ex 0.003509541 -0.036955965 0.040465506 2 1: GGA LYP 0 1 Ex -0.276766761 -0.571991234 0.295224473 2 1: GGA LYP 0 1 Ec -0.405395675 0.028664749 0.434060424 2 1: GGA LYP 0 2 Ex -0.253205641 0.042018832 0.295224473 2 1: GGA LYP 0 2 Ec -0.245231957 -0.679292381 0.434060424 2 1: GGA LYP 0 3 Ex 0.016531137 -0.339017679 0.355548817 2 1: GGA LYP 0 3 Ec 0.112375323 0.266419959 0.154044637 2 1: GGA LYP 0 4 Ex -0.007487528 -0.327982719 0.320495190 2 1: GGA LYP 0 4 Ec -0.050898700 -0.393727690 0.342828991 2 1: GGA WC 0 1 Ex -0.332366763 -0.337788427 0.005421664 2 1: GGA WC 0 2 Ex -0.353442151 -0.348020488 0.005421663 2 1: GGA WC 0 3 Ex -0.014787079 -0.027013148 0.012226069 2 1: GGA WC 0 4 Ex 0.006697583 -0.011765253 0.018462836 2 1: GGA PBEJsJrLO 0 1 Ex -0.330088933 -0.337015525 0.006926592 2 1: GGA PBEJsJrLO 0 2 Ex -0.345706899 -0.338780309 0.006926591 2 1: GGA PBEJsJrLO 0 3 Ex -0.010958000 -0.027118190 0.016160190 2 1: GGA PBEJsJrLO 0 4 Ex 0.004963260 -0.019817632 0.024780892 2 1: GGA PBEJsJrHEG 0 1 Ex -0.289518653 -0.292950114 0.003431461 2 1: GGA PBEJsJrHEG 0 2 Ex -0.310766585 -0.307335125 0.003431460 2 1: GGA PBEJsJrHEG 0 3 Ex -0.014908141 -0.022959821 0.008051680 2 1: GGA PBEJsJrHEG 0 4 Ex 0.006752416 -0.005625403 0.012377820 2 1: GGA PBEGcGxLO 0 1 Ex -0.327170282 -0.335370795 0.008200513 2 1: GGA PBEGcGxLO 0 2 Ex -0.338904457 -0.330703946 0.008200511 2 1: GGA PBEGcGxLO 0 3 Ex -0.008233024 -0.027286425 0.019053401 2 1: GGA PBEGcGxLO 0 4 Ex 0.003729023 -0.025435232 0.029164256 2 1: GGA PBEGcGxHEG 0 1 Ex -0.288032643 -0.292135870 0.004103226 2 1: GGA PBEGcGxHEG 0 2 Ex -0.307209455 -0.303106229 0.004103226 2 1: GGA PBEGcGxHEG 0 3 Ex -0.013454985 -0.023055792 0.009600807 2 1: GGA PBEGcGxHEG 0 4 Ex 0.006094231 -0.008646859 0.014741091 2 1: GGA PBESOL 0 1 Ex -0.327170282 -0.335370795 0.008200513 2 1: GGA PBESOL 0 2 Ex -0.338904457 -0.330703946 0.008200511 2 1: GGA PBESOL 0 3 Ex -0.008233024 -0.027286425 0.019053401 2 1: GGA PBESOL 0 4 Ex 0.003729023 -0.025435232 0.029164256 2 1: GGA AM05 0 1 Ex -0.229024113 -0.423765091 0.194740978 2 1: GGA AM05 0 1 Ec -0.038802762 -0.038774051 0.000028711 2 1: GGA AM05 0 2 Ex -0.211077272 -0.016336294 0.194740978 2 1: GGA AM05 0 2 Ec -0.032461578 -0.032490288 0.000028711 2 1: GGA AM05 0 3 Ex 0.012592003 -0.224293616 0.236885619 2 1: GGA AM05 0 3 Ec 0.004449151 0.004515845 0.000066694 2 1: GGA AM05 0 4 Ex -0.005703357 -0.222307681 0.216604324 2 1: GGA AM05 0 4 Ec -0.002015176 -0.001913099 0.000102076 2 1: GGA PW86 0 1 Ex -0.333177499 -0.424361293 0.091183794 2 1: GGA PW86 0 2 Ex -0.319197878 -0.228014087 0.091183791 2 1: GGA PW86 0 3 Ex 0.009808491 -0.111534190 0.121342681 2 1: GGA PW86 0 4 Ex -0.004442607 -0.128881168 0.124438561 2 1: GGA B88 0 1 Ex -0.276758606 -0.571979116 0.295220509 2 1: GGA B88 0 2 Ex -0.253197559 0.042022944 0.295220503 2 1: GGA B88 0 3 Ex 0.016531087 -0.339012281 0.355543368 2 1: GGA B88 0 4 Ex -0.007487505 -0.327977132 0.320489626 2 1: GGA C09 0 1 Ex -0.419483994 -0.423787687 0.004303694 2 1: GGA C09 0 2 Ex -0.443100894 -0.438797201 0.004303692 2 1: GGA C09 0 3 Ex -0.016570274 -0.027823784 0.011253510 2 1: GGA C09 0 4 Ex 0.007505255 -0.010569326 0.018074581 2 1: GGA BH 0 1 Ex -0.336335520 -0.424393409 0.088057889 2 1: GGA BH 0 2 Ex -0.325997569 -0.237939683 0.088057887 2 1: GGA BH 0 3 Ex 0.007253394 -0.109443886 0.116697280 2 1: GGA BH 0 4 Ex -0.003285315 -0.122385815 0.119100501 2 1: 1: iSpin dens gradDens 1: 1 0.965263089 -2.249751961 2.801976386 3.174016176 1: 2 0.788766727 1.298038997 5.692927486 -5.899460919 1: 3 0.103460594 2.408735550 -2.855092864 5.921197814 1: 4 0.018308948 2.443448274 -3.673625081 -4.221817391 1: GGA PW91 0 1 Ex -1.162252503 -1.093941635 0.068310868 2 1: GGA PW91 0 2 Ex -1.145306960 -1.213617817 0.068310858 2 1: GGA PW91 0 3 Ex -0.009933326 -0.181128631 0.171195305 2 1: GGA PW91 0 4 Ex -0.001757855 0.636381395 0.638139251 2 1: GGA PBE 0 1 Ex -1.161908668 -1.102436654 0.059472014 2 1: GGA PBE 0 2 Ex -1.183385444 -1.242857448 0.059472004 2 1: GGA PBE 0 3 Ex 0.012589495 -0.150693710 0.163283205 2 1: GGA PBE 0 4 Ex 0.002227905 0.638260104 0.636032198 2 1: GGA RPBE 0 1 Ex -1.138272519 -1.051854017 0.086418502 2 1: GGA RPBE 0 2 Ex -1.140554416 -1.226972908 0.086418492 2 1: GGA RPBE 0 3 Ex 0.001337628 -0.204008612 0.205346240 2 1: GGA RPBE 0 4 Ex 0.000236714 0.744078912 0.743842198 2 1: GGA revPBE 0 1 Ex -1.129339836 -1.035104645 0.094235191 2 1: GGA revPBE 0 2 Ex -1.080752713 -1.174987895 0.094235181 2 1: GGA revPBE 0 3 Ex -0.028481338 -0.239203170 0.210721832 2 1: GGA revPBE 0 4 Ex -0.005040212 0.731502477 0.736542689 2 1: GGA LYP 0 1 Ex -1.133881699 -1.035954579 0.097927120 2 1: GGA LYP 0 1 Ec -0.053860989 -0.069756163 0.015895174 2 1: GGA LYP 0 2 Ex -1.020773956 -1.118701076 0.097927120 2 1: GGA LYP 0 2 Ec -0.143334934 -0.127439760 0.015895174 2 1: GGA LYP 0 3 Ex -0.066302751 -0.272431890 0.206129140 2 1: GGA LYP 0 3 Ec 0.052448829 0.067212550 0.014763721 2 1: GGA LYP 0 4 Ex -0.011733295 0.681061976 0.692795270 2 1: GGA LYP 0 4 Ec 0.009281630 0.002468393 0.006813236 2 1: GGA WC 0 1 Ex -1.161948904 -1.090729948 0.071218956 2 1: GGA WC 0 2 Ex -1.064305528 -1.135524475 0.071218946 2 1: GGA WC 0 3 Ex -0.057237676 -0.210780156 0.153542479 2 1: GGA WC 0 4 Ex -0.010129090 0.514240365 0.524369455 2 1: GGA PBEJsJrLO 0 1 Ex -1.162205499 -1.101165763 0.061039736 2 1: GGA PBEJsJrLO 0 2 Ex -1.112804827 -1.173844552 0.061039726 2 1: GGA PBEJsJrLO 0 3 Ex -0.028958234 -0.169069794 0.140111560 2 1: GGA PBEJsJrLO 0 4 Ex -0.005124606 0.492412444 0.497537051 2 1: GGA PBEJsJrHEG 0 1 Ex -1.181191409 -1.140388528 0.040802881 2 1: GGA PBEJsJrHEG 0 2 Ex -1.171517363 -1.212320234 0.040802871 2 1: GGA PBEJsJrHEG 0 3 Ex -0.005670840 -0.117953205 0.112282365 2 1: GGA PBEJsJrHEG 0 4 Ex -0.001003543 0.436816283 0.437819825 2 1: GGA PBEGcGxLO 0 1 Ex -1.163948741 -1.103922451 0.060026290 2 1: GGA PBEGcGxLO 0 2 Ex -1.084928458 -1.144954739 0.060026280 2 1: GGA PBEGcGxLO 0 3 Ex -0.046320985 -0.173920315 0.127599330 2 1: GGA PBEGcGxLO 0 4 Ex -0.008197213 0.423520204 0.431717417 2 1: GGA PBEGcGxHEG 0 1 Ex -1.180946755 -1.139158951 0.041787804 2 1: GGA PBEGcGxHEG 0 2 Ex -1.142850084 -1.184637878 0.041787794 2 1: GGA PBEGcGxHEG 0 3 Ex -0.022331929 -0.125870725 0.103538796 2 1: GGA PBEGcGxHEG 0 4 Ex -0.003951979 0.379712243 0.383664222 2 1: GGA PBESOL 0 1 Ex -1.163948741 -1.103922451 0.060026290 2 1: GGA PBESOL 0 2 Ex -1.084928458 -1.144954739 0.060026280 2 1: GGA PBESOL 0 3 Ex -0.046320985 -0.173920315 0.127599330 2 1: GGA PBESOL 0 4 Ex -0.008197213 0.423520204 0.431717417 2 1: GGA AM05 0 1 Ex -1.160770277 -1.099293617 0.061476660 2 1: GGA AM05 0 1 Ec -0.078195728 -0.078431292 0.000235564 2 1: GGA AM05 0 2 Ex -0.974883379 -1.036360038 0.061476660 2 1: GGA AM05 0 2 Ec -0.079197104 -0.078961540 0.000235564 2 1: GGA AM05 0 3 Ex -0.108965242 -0.199806429 0.090841187 2 1: GGA AM05 0 3 Ec 0.000586998 0.005221803 0.004634806 2 1: GGA AM05 0 4 Ex -0.019283081 0.197729915 0.217012996 2 1: GGA AM05 0 4 Ec 0.000103878 -0.024951172 0.025055050 2 1: GGA PW86 0 1 Ex -1.130029775 -1.070227816 0.059801960 2 1: GGA PW86 0 2 Ex -1.189888906 -1.249690855 0.059801949 2 1: GGA PW86 0 3 Ex 0.035088888 -0.159189018 0.194277907 2 1: GGA PW86 0 4 Ex 0.006209520 0.815796908 0.809587388 2 1: GGA B88 0 1 Ex -1.132909328 -1.035024804 0.097884524 2 1: GGA B88 0 2 Ex -1.019929085 -1.117813599 0.097884514 2 1: GGA B88 0 3 Ex -0.066228011 -0.272258384 0.206030373 2 1: GGA B88 0 4 Ex -0.011720068 0.680722427 0.692442495 2 1: GGA C09 0 1 Ex -1.130968392 -1.035536505 0.095431887 2 1: GGA C09 0 2 Ex -0.906916136 -1.002348013 0.095431877 2 1: GGA C09 0 3 Ex -0.131337435 -0.288201647 0.156864212 2 1: GGA C09 0 4 Ex -0.023242186 0.403192721 0.426434907 2 1: GGA BH 0 1 Ex -1.125636524 -1.017769752 0.107866772 2 1: GGA BH 0 2 Ex -0.895885291 -1.003752053 0.107866762 2 1: GGA BH 0 3 Ex -0.134678124 -0.308308780 0.173630656 2 1: GGA BH 0 4 Ex -0.023833372 0.437410187 0.461243559 2 1: 1: iSpin dens gradDens 1: 1 0.018353617 -0.286507880 0.199459644 -0.207748378 1: 2 0.051093438 -0.087164913 -0.132735248 0.261112073 1: 3 -0.001087397 0.318524467 0.286878553 0.009574235 1: 4 0.019993895 -0.093363118 0.118120402 0.201929016 1: GGA PW91 0 1 Ex -0.186905382 -0.204644860 0.017739478 2 1: GGA PW91 0 2 Ex -0.419931831 -0.402192329 0.017739502 2 1: GGA PW91 0 3 Ex 0.007739577 0.083491318 0.075751741 2 1: GGA PW91 0 4 Ex -0.142307024 -0.152711280 0.010404256 2 1: GGA PBE 0 1 Ex -0.467921094 -0.480110298 0.012189204 2 1: GGA PBE 0 2 Ex -0.499139386 -0.486950159 0.012189227 2 1: GGA PBE 0 3 Ex 0.001036862 0.064211900 0.063175038 2 1: GGA PBE 0 4 Ex -0.019064712 -0.025608705 0.006543993 2 1: GGA RPBE 0 1 Ex -0.466312438 -0.484248117 0.017935679 2 1: GGA RPBE 0 2 Ex -0.477287500 -0.459351797 0.017935704 2 1: GGA RPBE 0 3 Ex 0.000364518 0.092524556 0.092160038 2 1: GGA RPBE 0 4 Ex -0.006702366 -0.016374867 0.009672502 2 1: GGA revPBE 0 1 Ex -0.545810563 -0.564479900 0.018669337 2 1: GGA revPBE 0 2 Ex -0.475522498 -0.456853136 0.018669361 2 1: GGA revPBE 0 3 Ex -0.002334499 0.094886227 0.097220725 2 1: GGA revPBE 0 4 Ex 0.042924249 0.032926302 0.009997947 2 1: GGA LYP 0 1 Ex -0.428676812 -0.392677077 0.035999735 2 1: GGA LYP 0 1 Ec -0.218876235 -0.338384044 0.119507809 2 1: GGA LYP 0 2 Ex -0.429007547 -0.465007282 0.035999735 2 1: GGA LYP 0 2 Ec -0.111773828 0.007733982 0.119507809 2 1: GGA LYP 0 3 Ex 0.000010985 0.040060537 0.040049552 2 1: GGA LYP 0 3 Ec -0.003557224 0.260037130 0.263594354 2 1: GGA LYP 0 4 Ex -0.000201977 0.031450796 0.031652772 2 1: GGA LYP 0 4 Ec 0.065406415 -0.018104089 0.083510505 2 1: GGA WC 0 1 Ex -0.454764320 -0.468783831 0.014019511 2 1: GGA WC 0 2 Ex -0.447909684 -0.433890151 0.014019533 2 1: GGA WC 0 3 Ex -0.000227665 0.072597992 0.072825657 2 1: GGA WC 0 4 Ex 0.004186061 -0.003331624 0.007517685 2 1: GGA PBEJsJrLO 0 1 Ex -0.459649745 -0.471802434 0.012152689 2 1: GGA PBEJsJrLO 0 2 Ex -0.468853654 -0.456700943 0.012152711 2 1: GGA PBEJsJrLO 0 3 Ex 0.000305692 0.063532609 0.063226917 2 1: GGA PBEJsJrLO 0 4 Ex -0.005620739 -0.012132014 0.006511274 2 1: GGA PBEJsJrHEG 0 1 Ex -0.415054915 -0.423420560 0.008365644 2 1: GGA PBEJsJrHEG 0 2 Ex -0.482418148 -0.474052482 0.008365665 2 1: GGA PBEJsJrHEG 0 3 Ex 0.002237355 0.045594048 0.043356693 2 1: GGA PBEJsJrHEG 0 4 Ex -0.041138082 -0.045629402 0.004491321 2 1: GGA PBEGcGxLO 0 1 Ex -0.455940948 -0.467709351 0.011768403 2 1: GGA PBEGcGxLO 0 2 Ex -0.457045529 -0.445277105 0.011768424 2 1: GGA PBEGcGxLO 0 3 Ex 0.000036687 0.061461258 0.061424571 2 1: GGA PBEGcGxLO 0 4 Ex -0.000674557 -0.006969222 0.006294665 2 1: GGA PBEGcGxHEG 0 1 Ex -0.411776426 -0.420206522 0.008430095 2 1: GGA PBEGcGxHEG 0 2 Ex -0.470070372 -0.461640257 0.008430115 2 1: GGA PBEGcGxHEG 0 3 Ex 0.001936134 0.045706335 0.043770201 2 1: GGA PBEGcGxHEG 0 4 Ex -0.035599555 -0.040121155 0.004521600 2 1: GGA PBESOL 0 1 Ex -0.455940948 -0.467709351 0.011768403 2 1: GGA PBESOL 0 2 Ex -0.457045529 -0.445277105 0.011768424 2 1: GGA PBESOL 0 3 Ex 0.000036687 0.061461258 0.061424571 2 1: GGA PBESOL 0 4 Ex -0.000674557 -0.006969222 0.006294665 2 1: GGA AM05 0 1 Ex -0.363304547 -0.339218654 0.024085893 2 1: GGA AM05 0 1 Ec -0.075868526 -0.075781094 0.000087432 2 1: GGA AM05 0 2 Ex -0.393619556 -0.417705449 0.024085893 2 1: GGA AM05 0 2 Ec -0.041663762 -0.041751194 0.000087432 2 1: GGA AM05 0 3 Ex 0.001006862 0.023376784 0.022369923 2 1: GGA AM05 0 3 Ec -0.001136053 -0.001587925 0.000451872 2 1: GGA AM05 0 4 Ex -0.018513086 0.002423749 0.020936836 2 1: GGA AM05 0 4 Ec 0.020888522 0.020935530 0.000047008 2 1: GGA PW86 0 1 Ex -0.504633083 -0.502233353 0.002399730 2 1: GGA PW86 0 2 Ex -0.516349389 -0.518749096 0.002399707 2 1: GGA PW86 0 3 Ex 0.000389137 0.047946919 0.047557782 2 1: GGA PW86 0 4 Ex -0.007155036 -0.002603771 0.004551265 2 1: GGA B88 0 1 Ex -0.428642980 -0.392642999 0.035999981 2 1: GGA B88 0 2 Ex -0.428949725 -0.464949684 0.035999959 2 1: GGA B88 0 3 Ex 0.000010188 0.040053183 0.040042995 2 1: GGA B88 0 4 Ex -0.000187326 0.031465296 0.031652622 2 1: GGA C09 0 1 Ex -0.538522253 -0.556730483 0.018208229 2 1: GGA C09 0 2 Ex -0.408170801 -0.389962551 0.018208251 2 1: GGA C09 0 3 Ex -0.004329402 0.089235767 0.093565169 2 1: GGA C09 0 4 Ex 0.079604385 0.069785156 0.009819228 2 1: GGA BH 0 1 Ex -0.473438409 -0.480872546 0.007434136 2 1: GGA BH 0 2 Ex -0.375385985 -0.367951827 0.007434159 2 1: GGA BH 0 3 Ex -0.003256645 0.093207076 0.096463721 2 1: GGA BH 0 4 Ex 0.059879678 0.059039332 0.000840346 2 1: 1: iSpin dens gradDens 1: 1 1.020550161 -2.961091761 -7.052197769 6.624550780 1: 2 1.007556694 2.317018369 -6.849193673 8.649619823 1: 3 0.033219314 1.268695862 8.606085279 -6.367902590 1: 4 -0.006683971 -9.119172074 -0.199294301 4.404912734 1: GGA PW91 0 1 Ex -1.336133565 -0.073810399 1.262323166 2 1: GGA PW91 0 2 Ex -1.383922020 -2.646245183 1.262323162 2 1: GGA PW91 0 3 Ex 0.122176766 0.274322163 0.152145397 2 1: GGA PW91 0 4 Ex -0.024582867 1.958540320 1.983123187 2 1: GGA PBE 0 1 Ex -1.335535255 -0.182227792 1.153307462 2 1: GGA PBE 0 2 Ex -1.382457865 -2.535765323 1.153307458 2 1: GGA PBE 0 3 Ex 0.119963134 0.257863812 0.137900678 2 1: GGA PBE 0 4 Ex -0.024137467 1.782227695 1.806365162 2 1: GGA RPBE 0 1 Ex -1.391399450 -0.163195911 1.228203540 2 1: GGA RPBE 0 2 Ex -1.464709100 -2.692912635 1.228203535 2 1: GGA RPBE 0 3 Ex 0.187424680 0.331105769 0.143681089 2 1: GGA RPBE 0 4 Ex -0.037711228 1.870180503 1.907891730 2 1: GGA revPBE 0 1 Ex -1.294580782 0.161103927 1.455684709 2 1: GGA revPBE 0 2 Ex -1.322834252 -2.778518957 1.455684705 2 1: GGA revPBE 0 3 Ex 0.072233296 0.226241905 0.154008609 2 1: GGA revPBE 0 4 Ex -0.014533872 2.165794328 2.180328200 2 1: GGA LYP 0 1 Ex -1.182630974 0.573172503 1.755803477 2 1: GGA LYP 0 1 Ec -0.085529024 -0.208969691 0.123440667 2 1: GGA LYP 0 2 Ex -1.158767239 -2.914570717 1.755803477 2 1: GGA LYP 0 2 Ec -0.158462080 -0.035021413 0.123440667 2 1: GGA LYP 0 3 Ex -0.061010424 0.115212459 0.176222883 2 1: GGA LYP 0 3 Ec 0.186461872 0.179340275 0.007121597 2 1: GGA LYP 0 4 Ex 0.012275747 2.594721153 2.582445406 2 1: GGA LYP 0 4 Ec -0.037517504 -0.192894546 0.155377042 2 1: GGA WC 0 1 Ex -1.268740426 -0.062749259 1.205991167 2 1: GGA WC 0 2 Ex -1.283429538 -2.489420702 1.205991163 2 1: GGA WC 0 3 Ex 0.037554430 0.172163010 0.134608579 2 1: GGA WC 0 4 Ex -0.007556228 1.833655119 1.841211347 2 1: GGA PBEJsJrLO 0 1 Ex -1.286132618 -0.318513346 0.967619272 2 1: GGA PBEJsJrLO 0 2 Ex -1.306730125 -2.274349393 0.967619268 2 1: GGA PBEJsJrLO 0 3 Ex 0.052659932 0.156969879 0.104309947 2 1: GGA PBEJsJrLO 0 4 Ex -0.010595567 1.448337287 1.458932853 2 1: GGA PBEJsJrHEG 0 1 Ex -1.308475293 -0.515003098 0.793472195 2 1: GGA PBEJsJrHEG 0 2 Ex -1.339235911 -2.132708103 0.793472192 2 1: GGA PBEJsJrHEG 0 3 Ex 0.078643111 0.173621450 0.094978338 2 1: GGA PBEJsJrHEG 0 4 Ex -0.015823574 1.227462560 1.243286134 2 1: GGA PBEGcGxLO 0 1 Ex -1.261948857 -0.376780048 0.885168808 2 1: GGA PBEGcGxLO 0 2 Ex -1.269883482 -2.155052287 0.885168805 2 1: GGA PBEGcGxLO 0 3 Ex 0.020285795 0.110311326 0.090025531 2 1: GGA PBEGcGxLO 0 4 Ex -0.004081652 1.303716943 1.307798594 2 1: GGA PBEGcGxHEG 0 1 Ex -1.289508834 -0.570839990 0.718668844 2 1: GGA PBEGcGxHEG 0 2 Ex -1.310093242 -2.028762083 0.718668841 2 1: GGA PBEGcGxHEG 0 3 Ex 0.052626443 0.133996094 0.081369650 2 1: GGA PBEGcGxHEG 0 4 Ex -0.010588829 1.092354283 1.102943111 2 1: GGA PBESOL 0 1 Ex -1.261948857 -0.376780048 0.885168808 2 1: GGA PBESOL 0 2 Ex -1.269883482 -2.155052287 0.885168805 2 1: GGA PBESOL 0 3 Ex 0.020285795 0.110311326 0.090025531 2 1: GGA PBESOL 0 4 Ex -0.004081652 1.303716943 1.307798594 2 1: GGA AM05 0 1 Ex -1.153985164 -0.539157529 0.614827635 2 1: GGA AM05 0 1 Ec -0.081444000 -0.181512764 0.100068764 2 1: GGA AM05 0 2 Ex -1.105306579 -1.720134214 0.614827635 2 1: GGA AM05 0 2 Ec -0.079028782 0.021039981 0.100068763 2 1: GGA AM05 0 3 Ex -0.124452488 -0.091685863 0.032766625 2 1: GGA AM05 0 3 Ec -0.006174787 -0.021587749 0.015412963 2 1: GGA AM05 0 4 Ex 0.025040758 0.785495237 0.760454478 2 1: GGA AM05 0 4 Ec 0.001242413 -0.172625504 0.173867917 2 1: GGA PW86 0 1 Ex -1.299780871 -0.007487791 1.292293079 2 1: GGA PW86 0 2 Ex -1.334245662 -2.626538737 1.292293075 2 1: GGA PW86 0 3 Ex 0.088113262 0.236205846 0.148092584 2 1: GGA PW86 0 4 Ex -0.017729038 1.974382088 1.992111126 2 1: GGA B88 0 1 Ex -1.181545644 0.573323024 1.754868668 2 1: GGA B88 0 2 Ex -1.157663744 -2.912532407 1.754868663 2 1: GGA B88 0 3 Ex -0.061056868 0.115071964 0.176128831 2 1: GGA B88 0 4 Ex 0.012285092 2.593353659 2.581068567 2 1: GGA C09 0 1 Ex -1.114260940 0.123244723 1.237505663 2 1: GGA C09 0 2 Ex -1.052114543 -2.289620203 1.237505660 2 1: GGA C09 0 3 Ex -0.158884521 -0.063237842 0.095646679 2 1: GGA C09 0 4 Ex 0.031968738 1.710171193 1.678202455 2 1: GGA BH 0 1 Ex -1.268691410 -0.314495353 0.954196057 2 1: GGA BH 0 2 Ex -1.278391352 -2.232587405 0.954196052 2 1: GGA BH 0 3 Ex 0.024799035 0.108045138 0.083246103 2 1: GGA BH 0 4 Ex -0.004989749 1.336208656 1.341198405 2 1: 1: iSpin dens gradDens 1: 1 0.123124668 -0.211286122 -0.051526986 0.586593100 1: 2 0.031022021 -0.434150112 -0.168730019 0.754652956 1: 3 0.045389747 0.421376891 -0.441586499 -0.469488064 1: 4 0.030366807 0.343469373 -0.281174472 0.308548320 1: GGA PW91 0 1 Ex -0.492974637 -0.445757922 0.047216715 2 1: GGA PW91 0 2 Ex -0.108019958 -0.155236665 0.047216707 2 1: GGA PW91 0 3 Ex -0.189712199 -0.180054907 0.009657292 2 1: GGA PW91 0 4 Ex -0.126921916 -0.212961054 0.086039138 2 1: GGA PBE 0 1 Ex -0.556638756 -0.507620040 0.049018716 2 1: GGA PBE 0 2 Ex -0.432479069 -0.481497776 0.049018707 2 1: GGA PBE 0 3 Ex -0.061188001 -0.051175647 0.010012353 2 1: GGA PBE 0 4 Ex -0.040936209 -0.130238800 0.089302590 2 1: GGA RPBE 0 1 Ex -0.527138315 -0.464862696 0.062275620 2 1: GGA RPBE 0 2 Ex -0.426166954 -0.488442564 0.062275610 2 1: GGA RPBE 0 3 Ex -0.049760400 -0.037039599 0.012720801 2 1: GGA RPBE 0 4 Ex -0.033290876 -0.146745948 0.113455071 2 1: GGA revPBE 0 1 Ex -0.551736460 -0.492866131 0.058870329 2 1: GGA revPBE 0 2 Ex -0.507670438 -0.566540758 0.058870319 2 1: GGA revPBE 0 3 Ex -0.021716483 -0.009692493 0.012023990 2 1: GGA revPBE 0 4 Ex -0.014528837 -0.121778244 0.107249407 2 1: GGA LYP 0 1 Ex -0.661362508 -0.580850933 0.080511575 2 1: GGA LYP 0 1 Ec -1.003528901 -1.011981459 0.008452559 2 1: GGA LYP 0 2 Ex -0.914775824 -0.995287400 0.080511576 2 1: GGA LYP 0 2 Ec -1.984218608 -1.975766046 0.008452561 2 1: GGA LYP 0 3 Ex 0.124886383 0.088619101 0.036267282 2 1: GGA LYP 0 3 Ec 0.483300532 0.614895810 0.131595278 2 1: GGA LYP 0 4 Ex 0.083551923 0.015665238 0.067886685 2 1: GGA LYP 0 4 Ec 0.323339404 0.139460178 0.183879226 2 1: GGA WC 0 1 Ex -0.580606333 -0.545750416 0.034855917 2 1: GGA WC 0 2 Ex -0.437610351 -0.472466259 0.034855908 2 1: GGA WC 0 3 Ex -0.070470847 -0.063351863 0.007118984 2 1: GGA WC 0 4 Ex -0.047146651 -0.110646565 0.063499914 2 1: GGA PBEJsJrLO 0 1 Ex -0.560359914 -0.520716560 0.039643354 2 1: GGA PBEJsJrLO 0 2 Ex -0.433255224 -0.472898570 0.039643345 2 1: GGA PBEJsJrLO 0 3 Ex -0.062639348 -0.054542294 0.008097054 2 1: GGA PBEJsJrLO 0 4 Ex -0.041907195 -0.114129203 0.072222008 2 1: GGA PBEJsJrHEG 0 1 Ex -0.563771120 -0.530046478 0.033724642 2 1: GGA PBEJsJrHEG 0 2 Ex -0.390418526 -0.424143159 0.033724633 2 1: GGA PBEJsJrHEG 0 3 Ex -0.085431100 -0.078542647 0.006888453 2 1: GGA PBEJsJrHEG 0 4 Ex -0.057155412 -0.118595166 0.061439754 2 1: GGA PBEGcGxLO 0 1 Ex -0.564337876 -0.529682118 0.034655758 2 1: GGA PBEGcGxLO 0 2 Ex -0.434094472 -0.468750222 0.034655750 2 1: GGA PBEGcGxLO 0 3 Ex -0.064186160 -0.057108070 0.007078090 2 1: GGA PBEGcGxLO 0 4 Ex -0.042942048 -0.106077296 0.063135248 2 1: GGA PBEGcGxHEG 0 1 Ex -0.564636824 -0.534429930 0.030206894 2 1: GGA PBEGcGxHEG 0 2 Ex -0.390596029 -0.420802914 0.030206885 2 1: GGA PBEGcGxHEG 0 3 Ex -0.085770257 -0.079600440 0.006169818 2 1: GGA PBEGcGxHEG 0 4 Ex -0.057382316 -0.112413243 0.055030927 2 1: GGA PBESOL 0 1 Ex -0.564337876 -0.529682118 0.034655758 2 1: GGA PBESOL 0 2 Ex -0.434094472 -0.468750222 0.034655750 2 1: GGA PBESOL 0 3 Ex -0.064186160 -0.057108070 0.007078090 2 1: GGA PBESOL 0 4 Ex -0.042942048 -0.106077296 0.063135248 2 1: GGA AM05 0 1 Ex -0.645025701 -0.606079787 0.038945913 2 1: GGA AM05 0 1 Ec -0.052192567 -0.052984655 0.000792088 2 1: GGA AM05 0 2 Ex -0.798864413 -0.837810326 0.038945914 2 1: GGA AM05 0 2 Ec -0.120383303 -0.119591215 0.000792088 2 1: GGA AM05 0 3 Ex 0.075814328 0.052839635 0.022974693 2 1: GGA AM05 0 3 Ec 0.033605552 0.033443758 0.000161794 2 1: GGA AM05 0 4 Ex 0.050721566 0.026000648 0.024720917 2 1: GGA AM05 0 4 Ec 0.022482903 0.023925942 0.001443039 2 1: GGA PW86 0 1 Ex -0.660718662 -0.607187655 0.053531007 2 1: GGA PW86 0 2 Ex -0.848793685 -0.902324681 0.053530995 2 1: GGA PW86 0 3 Ex 0.092686563 0.097793198 0.005106634 2 1: GGA PW86 0 4 Ex 0.062009487 -0.026803345 0.088812832 2 1: GGA B88 0 1 Ex -0.661227215 -0.580723191 0.080504024 2 1: GGA B88 0 2 Ex -0.914691131 -0.995195136 0.080504005 2 1: GGA B88 0 3 Ex 0.124911320 0.088643404 0.036267915 2 1: GGA B88 0 4 Ex 0.083568606 0.015694341 0.067874265 2 1: GGA C09 0 1 Ex -0.576157921 -0.543055785 0.033102136 2 1: GGA C09 0 2 Ex -0.513095259 -0.546197386 0.033102127 2 1: GGA C09 0 3 Ex -0.031078350 -0.024316704 0.006761646 2 1: GGA C09 0 4 Ex -0.020792146 -0.081098329 0.060306183 2 1: GGA BH 0 1 Ex -0.637349385 -0.597128243 0.040221142 2 1: GGA BH 0 2 Ex -0.834474612 -0.874695743 0.040221131 2 1: GGA BH 0 3 Ex 0.097146658 0.099615715 0.002469057 2 1: GGA BH 0 4 Ex 0.064993395 0.000307427 0.064685968 2 1: 1: iSpin dens gradDens 1: 1 0.002093993 0.010848874 0.037610562 -0.022981529 1: 2 0.005681750 -0.010803867 0.023801761 -0.029853121 1: 3 -0.001008224 0.010295642 0.016023992 -0.013439095 1: 4 0.001818805 -0.001009244 0.008687477 -0.036314443 1: GGA PW91 0 1 Ex -0.112481908 -0.076254516 0.036227392 2 1: GGA PW91 0 2 Ex -0.465839528 -0.502066889 0.036227362 2 1: GGA PW91 0 3 Ex 0.099299853 0.183675864 0.084376010 2 1: GGA PW91 0 4 Ex -0.179133860 -0.096630560 0.082503300 2 1: GGA PBE 0 1 Ex -0.256554323 -0.262154184 0.005599861 2 1: GGA PBE 0 2 Ex -0.344469750 -0.338869863 0.005599887 2 1: GGA PBE 0 3 Ex 0.024705818 0.011638519 0.013067299 2 1: GGA PBE 0 4 Ex -0.044568530 -0.057335298 0.012766768 2 1: GGA RPBE 0 1 Ex -0.266200092 -0.266272359 0.000072267 2 1: GGA RPBE 0 2 Ex -0.387807845 -0.387735551 0.000072294 2 1: GGA RPBE 0 3 Ex 0.034173968 0.034005137 0.000168831 2 1: GGA RPBE 0 4 Ex -0.061648780 -0.061813661 0.000164881 2 1: GGA revPBE 0 1 Ex -0.309900242 -0.321958308 0.012058065 2 1: GGA revPBE 0 2 Ex -0.387043750 -0.374985655 0.012058096 2 1: GGA revPBE 0 3 Ex 0.021678715 -0.006456878 0.028135592 2 1: GGA revPBE 0 4 Ex -0.039107730 -0.066597050 0.027489320 2 1: GGA LYP 0 1 Ex -0.271064933 -0.302858469 0.031793536 2 1: GGA LYP 0 1 Ec -1.457419164 -1.718575712 0.261156549 2 1: GGA LYP 0 2 Ex -0.246706167 -0.214912630 0.031793536 2 1: GGA LYP 0 2 Ec -0.637715563 -0.376559014 0.261156549 2 1: GGA LYP 0 3 Ex -0.006845252 -0.064975077 0.058129825 2 1: GGA LYP 0 3 Ec -0.230351470 -0.880489668 0.650138198 2 1: GGA LYP 0 4 Ex 0.012348622 -0.051232475 0.063581097 2 1: GGA LYP 0 4 Ec 0.415546918 -0.202423666 0.617970584 2 1: GGA WC 0 1 Ex -0.255600412 -0.261352561 0.005752149 2 1: GGA WC 0 2 Ex -0.341632022 -0.335879847 0.005752175 2 1: GGA WC 0 3 Ex 0.024176431 0.010758437 0.013417994 2 1: GGA WC 0 4 Ex -0.043613533 -0.056724903 0.013111370 2 1: GGA PBEJsJrLO 0 1 Ex -0.253102305 -0.260534991 0.007432686 2 1: GGA PBEJsJrLO 0 2 Ex -0.329198173 -0.321765462 0.007432712 2 1: GGA PBEJsJrLO 0 3 Ex 0.021384309 0.004041076 0.017343233 2 1: GGA PBEJsJrLO 0 4 Ex -0.038576632 -0.055521398 0.016944766 2 1: GGA PBEJsJrHEG 0 1 Ex -0.222429297 -0.226261362 0.003832065 2 1: GGA PBEJsJrHEG 0 2 Ex -0.304049821 -0.300217734 0.003832087 2 1: GGA PBEJsJrHEG 0 3 Ex 0.022936837 0.013994677 0.008942159 2 1: GGA PBEJsJrHEG 0 4 Ex -0.041377343 -0.050113838 0.008736495 2 1: GGA PBEGcGxLO 0 1 Ex -0.250873144 -0.259434911 0.008561767 2 1: GGA PBEGcGxLO 0 2 Ex -0.319430077 -0.310868285 0.008561792 2 1: GGA PBEGcGxLO 0 3 Ex 0.019265732 -0.000711237 0.019976969 2 1: GGA PBEGcGxLO 0 4 Ex -0.034754785 -0.054273124 0.019518339 2 1: GGA PBEGcGxHEG 0 1 Ex -0.221203480 -0.225694928 0.004491447 2 1: GGA PBEGcGxHEG 0 2 Ex -0.298612525 -0.294121055 0.004491470 2 1: GGA PBEGcGxHEG 0 3 Ex 0.021753335 0.011272794 0.010480541 2 1: GGA PBEGcGxHEG 0 4 Ex -0.039242343 -0.049481960 0.010239617 2 1: GGA PBESOL 0 1 Ex -0.250873144 -0.259434911 0.008561767 2 1: GGA PBESOL 0 2 Ex -0.319430077 -0.310868285 0.008561792 2 1: GGA PBESOL 0 3 Ex 0.019265732 -0.000711237 0.019976969 2 1: GGA PBESOL 0 4 Ex -0.034754785 -0.054273124 0.019518339 2 1: GGA AM05 0 1 Ex -0.227559206 -0.250121636 0.022562430 2 1: GGA AM05 0 1 Ec -0.051967425 -0.051941356 0.000026068 2 1: GGA AM05 0 2 Ex -0.208672234 -0.186109804 0.022562430 2 1: GGA AM05 0 2 Ec -0.028803896 -0.028829964 0.000026068 2 1: GGA AM05 0 3 Ex -0.005307579 -0.047834757 0.042527178 2 1: GGA AM05 0 3 Ec -0.006509369 -0.006448556 0.000060812 2 1: GGA AM05 0 4 Ex 0.009574709 -0.036252729 0.045827438 2 1: GGA AM05 0 4 Ec 0.011742699 0.011802121 0.000059421 2 1: GGA PW86 0 1 Ex -0.310988845 -0.329098941 0.018110096 2 1: GGA PW86 0 2 Ex -0.313299826 -0.295189711 0.018110115 2 1: GGA PW86 0 3 Ex 0.000649427 -0.038257139 0.038906566 2 1: GGA PW86 0 4 Ex -0.001171547 -0.040600654 0.039429107 2 1: GGA B88 0 1 Ex -0.271059630 -0.302852231 0.031792601 2 1: GGA B88 0 2 Ex -0.246698263 -0.214905664 0.031792600 2 1: GGA B88 0 3 Ex -0.006845983 -0.064973779 0.058127796 2 1: GGA B88 0 4 Ex 0.012349941 -0.051229100 0.063579041 2 1: GGA C09 0 1 Ex -0.308813310 -0.324601091 0.015787780 2 1: GGA C09 0 2 Ex -0.375544496 -0.359756684 0.015787811 2 1: GGA C09 0 3 Ex 0.018752665 -0.018110031 0.036862695 2 1: GGA C09 0 4 Ex -0.033829226 -0.069834868 0.036005642 2 1: GGA BH 0 1 Ex -0.310623723 -0.327861457 0.017237733 2 1: GGA BH 0 2 Ex -0.320655964 -0.303418211 0.017237752 2 1: GGA BH 0 3 Ex 0.002819240 -0.034114184 0.036933425 2 1: GGA BH 0 4 Ex -0.005085822 -0.042560744 0.037474922 2 1: 1: iSpin dens gradDens 1: 1 0.678480034 -0.709316186 6.071384705 0.530054865 1: 2 0.747231618 5.160239309 -2.400052579 5.319757400 1: 3 0.074634053 -5.864042721 1.740641347 -0.820900133 1: 4 -0.012181830 -6.579343287 1.998594083 -4.659238522 1: GGA PW91 0 1 Ex -1.003344105 -1.576336378 0.572992272 2 1: GGA PW91 0 2 Ex -1.044163989 -0.471171702 0.572992288 2 1: GGA PW91 0 3 Ex -0.044312483 -0.457759949 0.413447466 2 1: GGA PW91 0 4 Ex 0.007232719 -0.908901978 0.916134697 2 1: GGA PBE 0 1 Ex -1.003455913 -1.571631833 0.568175920 2 1: GGA PBE 0 2 Ex -1.037609483 -0.469433548 0.568175935 2 1: GGA PBE 0 3 Ex -0.037075791 -0.444243296 0.407167505 2 1: GGA PBE 0 4 Ex 0.006051540 -0.885199133 0.891250673 2 1: GGA RPBE 0 1 Ex -0.930206132 -1.709265823 0.779059691 2 1: GGA RPBE 0 2 Ex -0.995781590 -0.216721883 0.779059707 2 1: GGA RPBE 0 3 Ex -0.071186175 -0.649127254 0.577941079 2 1: GGA RPBE 0 4 Ex 0.011619064 -1.330814019 1.342433083 2 1: GGA revPBE 0 1 Ex -0.942345573 -1.680125456 0.737779883 2 1: GGA revPBE 0 2 Ex -1.004039685 -0.266259787 0.737779898 2 1: GGA revPBE 0 3 Ex -0.066972735 -0.612449454 0.545476719 2 1: GGA revPBE 0 4 Ex 0.010931343 -1.249090441 1.260021784 2 1: GGA LYP 0 1 Ex -0.978477624 -1.614693005 0.636215381 2 1: GGA LYP 0 1 Ec -0.094320862 -0.037809313 0.056511548 2 1: GGA LYP 0 2 Ex -1.032590547 -0.396375166 0.636215381 2 1: GGA LYP 0 2 Ec -0.064731926 -0.121243475 0.056511548 2 1: GGA LYP 0 3 Ex -0.058742890 -0.525038384 0.466295493 2 1: GGA LYP 0 3 Ec 0.032120601 0.082019497 0.049898896 2 1: GGA LYP 0 4 Ex 0.009588061 -1.051920403 1.061508464 2 1: GGA LYP 0 4 Ec -0.005242750 0.141001919 0.146244669 2 1: GGA WC 0 1 Ex -1.012194073 -1.479079428 0.466885355 2 1: GGA WC 0 2 Ex -1.061017324 -0.594131954 0.466885370 2 1: GGA WC 0 3 Ex -0.053000628 -0.393333178 0.340332550 2 1: GGA WC 0 4 Ex 0.008650805 -0.758955039 0.767605844 2 1: GGA PBEJsJrLO 0 1 Ex -0.993968463 -1.485434010 0.491465547 2 1: GGA PBEJsJrLO 0 2 Ex -1.044604280 -0.553138719 0.491465561 2 1: GGA PBEJsJrLO 0 3 Ex -0.054968279 -0.416938921 0.361970643 2 1: GGA PBEJsJrLO 0 4 Ex 0.008971966 -0.821840733 0.830812700 2 1: GGA PBEJsJrHEG 0 1 Ex -1.030131670 -1.420725921 0.390594251 2 1: GGA PBEJsJrHEG 0 2 Ex -1.064587172 -0.673992906 0.390594266 2 1: GGA PBEJsJrHEG 0 3 Ex -0.037403556 -0.317210595 0.279807039 2 1: GGA PBEJsJrHEG 0 4 Ex 0.006105038 -0.605966117 0.612071155 2 1: GGA PBEGcGxLO 0 1 Ex -0.995278384 -1.439183595 0.443905211 2 1: GGA PBEGcGxLO 0 2 Ex -1.050729262 -0.606824037 0.443905225 2 1: GGA PBEGcGxLO 0 3 Ex -0.060195323 -0.390813816 0.330618493 2 1: GGA PBEGcGxLO 0 4 Ex 0.009825129 -0.763113350 0.772938478 2 1: GGA PBEGcGxHEG 0 1 Ex -1.024987858 -1.388368652 0.363380794 2 1: GGA PBEGcGxHEG 0 2 Ex -1.066602306 -0.703221497 0.363380809 2 1: GGA PBEGcGxHEG 0 3 Ex -0.045175030 -0.309764802 0.264589772 2 1: GGA PBEGcGxHEG 0 4 Ex 0.007373504 -0.588259883 0.595633388 2 1: GGA PBESOL 0 1 Ex -0.995278384 -1.439183595 0.443905211 2 1: GGA PBESOL 0 2 Ex -1.050729262 -0.606824037 0.443905225 2 1: GGA PBESOL 0 3 Ex -0.060195323 -0.390813816 0.330618493 2 1: GGA PBESOL 0 4 Ex 0.009825129 -0.763113350 0.772938478 2 1: GGA AM05 0 1 Ex -0.982214163 -1.300061594 0.317847431 2 1: GGA AM05 0 1 Ec -0.078603374 -0.070158254 0.008445120 2 1: GGA AM05 0 2 Ex -1.059225005 -0.741377574 0.317847431 2 1: GGA AM05 0 2 Ec -0.077843082 -0.086288202 0.008445120 2 1: GGA AM05 0 3 Ex -0.083599984 -0.337403451 0.253803467 2 1: GGA AM05 0 3 Ec 0.000825344 0.004451759 0.003626415 2 1: GGA AM05 0 4 Ex 0.013645256 -0.644394167 0.658039423 2 1: GGA AM05 0 4 Ec -0.000134713 -0.001748071 0.001613358 2 1: GGA PW86 0 1 Ex -1.036754124 -1.584001919 0.547247795 2 1: GGA PW86 0 2 Ex -1.030764767 -0.483516957 0.547247810 2 1: GGA PW86 0 3 Ex 0.006501813 -0.358663192 0.365165005 2 1: GGA PW86 0 4 Ex -0.001061231 -0.694033317 0.692972086 2 1: GGA B88 0 1 Ex -0.977788614 -1.613753237 0.635964623 2 1: GGA B88 0 2 Ex -1.031841701 -0.395877063 0.635964638 2 1: GGA B88 0 3 Ex -0.058677935 -0.524794145 0.466116211 2 1: GGA B88 0 4 Ex 0.009577459 -1.051540185 1.061117644 2 1: GGA C09 0 1 Ex -0.957702666 -1.444057815 0.486355148 2 1: GGA C09 0 2 Ex -1.038875274 -0.552520112 0.486355162 2 1: GGA C09 0 3 Ex -0.088117835 -0.463879437 0.375761602 2 1: GGA C09 0 4 Ex 0.014382663 -0.915343683 0.929726346 2 1: GGA BH 0 1 Ex -0.917303828 -1.503030819 0.585726991 2 1: GGA BH 0 2 Ex -1.019775400 -0.434048395 0.585727005 2 1: GGA BH 0 3 Ex -0.111239165 -0.570073256 0.458834092 2 1: GGA BH 0 4 Ex 0.018156545 -1.140111066 1.158267611 2 1: 1: iSpin dens gradDens 1: 1 0.202401416 1.135649131 -0.816294153 0.444072950 1: 2 0.051732736 0.543939195 -0.967859465 -0.301889775 1: 3 0.100474659 -0.904089100 0.713069264 0.285336545 1: 4 -0.008856395 0.873774891 0.081494458 1.159089166 1: GGA PW91 0 1 Ex -0.603321935 -0.650428059 0.047106124 2 1: GGA PW91 0 2 Ex -0.151588067 -0.104481951 0.047106115 2 1: GGA PW91 0 3 Ex -0.301242477 -0.275267960 0.025974518 2 1: GGA PW91 0 4 Ex 0.026553186 -0.079463772 0.106016957 2 1: GGA PBE 0 1 Ex -0.649805950 -0.694938092 0.045132142 2 1: GGA PBE 0 2 Ex -0.340095684 -0.294963552 0.045132133 2 1: GGA PBE 0 3 Ex -0.206532860 -0.181646805 0.024886055 2 1: GGA PBE 0 4 Ex 0.018204954 -0.083369366 0.101574320 2 1: GGA RPBE 0 1 Ex -0.647653857 -0.695315741 0.047661884 2 1: GGA RPBE 0 2 Ex -0.339555156 -0.291893282 0.047661875 2 1: GGA RPBE 0 3 Ex -0.205458174 -0.179177209 0.026280965 2 1: GGA RPBE 0 4 Ex 0.018110225 -0.089157531 0.107267756 2 1: GGA revPBE 0 1 Ex -0.659868721 -0.706798454 0.046929733 2 1: GGA revPBE 0 2 Ex -0.385851715 -0.338921991 0.046929724 2 1: GGA revPBE 0 3 Ex -0.182730514 -0.156853260 0.025877254 2 1: GGA revPBE 0 4 Ex 0.016106883 -0.089513096 0.105619979 2 1: GGA LYP 0 1 Ex -1.362045302 -1.372987515 0.010942213 2 1: GGA LYP 0 1 Ec -1.089194682 -1.231109693 0.141915011 2 1: GGA LYP 0 2 Ex -3.171710496 -3.160768284 0.010942212 2 1: GGA LYP 0 2 Ec -1.966929740 -1.825014728 0.141915012 2 1: GGA LYP 0 3 Ex 1.206790247 1.207170773 0.000380526 2 1: GGA LYP 0 3 Ec 0.585324905 0.678786285 0.093461380 2 1: GGA LYP 0 4 Ex -0.106373198 -0.195132935 0.088759737 2 1: GGA LYP 0 4 Ec -0.051593790 -0.198445132 0.146851342 2 1: GGA WC 0 1 Ex -0.654899042 -0.693896865 0.038997823 2 1: GGA WC 0 2 Ex -0.341375175 -0.302377360 0.038997814 2 1: GGA WC 0 3 Ex -0.209075992 -0.187572425 0.021503567 2 1: GGA WC 0 4 Ex 0.018429120 -0.069339301 0.087768421 2 1: GGA PBEJsJrLO 0 1 Ex -0.656500499 -0.688697163 0.032196664 2 1: GGA PBEJsJrLO 0 2 Ex -0.341777598 -0.309580943 0.032196655 2 1: GGA PBEJsJrLO 0 3 Ex -0.209875577 -0.192122198 0.017753380 2 1: GGA PBEJsJrLO 0 4 Ex 0.018499600 -0.053962131 0.072461731 2 1: GGA PBEJsJrHEG 0 1 Ex -0.650809063 -0.681909019 0.031099957 2 1: GGA PBEJsJrHEG 0 2 Ex -0.315646042 -0.284546095 0.031099947 2 1: GGA PBEJsJrHEG 0 3 Ex -0.223506241 -0.206357590 0.017148651 2 1: GGA PBEJsJrHEG 0 4 Ex 0.019701082 -0.050292401 0.069993483 2 1: GGA PBEGcGxLO 0 1 Ex -0.659463984 -0.686104178 0.026640194 2 1: GGA PBEGcGxLO 0 2 Ex -0.342522110 -0.315881925 0.026640185 2 1: GGA PBEGcGxLO 0 3 Ex -0.211355318 -0.196665799 0.014689519 2 1: GGA PBEGcGxLO 0 4 Ex 0.018630032 -0.041326305 0.059956337 2 1: GGA PBEGcGxHEG 0 1 Ex -0.653478673 -0.679369897 0.025891224 2 1: GGA PBEGcGxHEG 0 2 Ex -0.316316750 -0.290425535 0.025891215 2 1: GGA PBEGcGxHEG 0 3 Ex -0.224839225 -0.210562691 0.014276535 2 1: GGA PBEGcGxHEG 0 4 Ex 0.019818579 -0.038452127 0.058270706 2 1: GGA PBESOL 0 1 Ex -0.659463984 -0.686104178 0.026640194 2 1: GGA PBESOL 0 2 Ex -0.342522110 -0.315881925 0.026640185 2 1: GGA PBESOL 0 3 Ex -0.211355318 -0.196665799 0.014689519 2 1: GGA PBESOL 0 4 Ex 0.018630032 -0.041326305 0.059956337 2 1: GGA AM05 0 1 Ex -1.217276162 -1.202629371 0.014646791 2 1: GGA AM05 0 1 Ec -0.070640532 -0.067950138 0.002690394 2 1: GGA AM05 0 2 Ex -2.521685916 -2.536332708 0.014646791 2 1: GGA AM05 0 2 Ec -0.170018091 -0.172708485 0.002690394 2 1: GGA AM05 0 3 Ex 0.869856466 0.858804426 0.011052040 2 1: GGA AM05 0 3 Ec 0.066270750 0.064787255 0.001483494 2 1: GGA AM05 0 4 Ex -0.076673982 -0.077469299 0.000795316 2 1: GGA AM05 0 4 Ec -0.005841472 0.000213529 0.006055001 2 1: GGA PW86 0 1 Ex -0.890660511 -0.950547836 0.059887324 2 1: GGA PW86 0 2 Ex -1.367006473 -1.307119156 0.059887317 2 1: GGA PW86 0 3 Ex 0.317655256 0.350510637 0.032855380 2 1: GGA PW86 0 4 Ex -0.027999899 -0.164673896 0.136673996 2 1: GGA B88 0 1 Ex -1.361816301 -1.372749390 0.010933089 2 1: GGA B88 0 2 Ex -3.171550080 -3.160616981 0.010933099 2 1: GGA B88 0 3 Ex 1.206835984 1.207211511 0.000375527 2 1: GGA B88 0 4 Ex -0.106377230 -0.195115907 0.088738677 2 1: GGA C09 0 1 Ex -0.674026232 -0.694812315 0.020786082 2 1: GGA C09 0 2 Ex -0.389409208 -0.368623134 0.020786074 2 1: GGA C09 0 3 Ex -0.189799224 -0.178337685 0.011461539 2 1: GGA C09 0 4 Ex 0.016729958 -0.030051116 0.046781074 2 1: GGA BH 0 1 Ex -0.916884436 -0.937461978 0.020577542 2 1: GGA BH 0 2 Ex -1.358112380 -1.337534845 0.020577535 2 1: GGA BH 0 3 Ex 0.294236514 0.305418579 0.011182065 2 1: GGA BH 0 4 Ex -0.025935641 -0.074113407 0.048177766 2 1: 1: iSpin dens gradDens 1: 1 0.205807752 0.874068588 1.018240340 0.448668705 1: 2 0.069451807 0.667464062 0.161579197 -0.162143842 1: 3 -0.039407740 1.297265788 0.359092763 0.931484629 1: 4 -0.011129112 0.993679239 -0.418002170 1.116269928 1: GGA PW91 0 1 Ex -0.715129563 -0.834899054 0.119769491 2 1: GGA PW91 0 2 Ex -1.032860125 -0.913090630 0.119769495 2 1: GGA PW91 0 3 Ex -0.091826164 -0.294765954 0.202939790 2 1: GGA PW91 0 4 Ex -0.025932562 -0.041049957 0.015117395 2 1: GGA PBE 0 1 Ex -0.689060364 -0.707883893 0.018823529 2 1: GGA PBE 0 2 Ex -0.808458468 -0.789634942 0.018823526 2 1: GGA PBE 0 3 Ex -0.034506815 -0.099202666 0.064695851 2 1: GGA PBE 0 4 Ex -0.009745045 0.104025659 0.113770704 2 1: GGA RPBE 0 1 Ex -0.673177306 -0.701068106 0.027890800 2 1: GGA RPBE 0 2 Ex -0.851899647 -0.824008851 0.027890797 2 1: GGA RPBE 0 3 Ex -0.051651899 -0.135770584 0.084118684 2 1: GGA RPBE 0 4 Ex -0.014586976 0.112412259 0.126999235 2 1: GGA revPBE 0 1 Ex -0.685635220 -0.701244432 0.015609212 2 1: GGA revPBE 0 2 Ex -0.945417517 -0.929808312 0.015609205 2 1: GGA revPBE 0 3 Ex -0.075078745 -0.140291954 0.065213209 2 1: GGA revPBE 0 4 Ex -0.021202935 0.114090924 0.135293859 2 1: GGA LYP 0 1 Ex -0.677018867 -0.545730797 0.131288069 2 1: GGA LYP 0 1 Ec -0.168947349 -0.321371106 0.152423757 2 1: GGA LYP 0 2 Ex -0.575980592 -0.707268662 0.131288070 2 1: GGA LYP 0 2 Ec -0.638723411 -0.486299654 0.152423757 2 1: GGA LYP 0 3 Ex 0.029200707 0.172702161 0.143501454 2 1: GGA LYP 0 3 Ec -0.135768286 -0.365973926 0.230205640 2 1: GGA LYP 0 4 Ex 0.008246551 0.304396546 0.296149995 2 1: GGA LYP 0 4 Ec -0.038342225 -0.156955347 0.118613122 2 1: GGA WC 0 1 Ex -0.715896561 -0.727754937 0.011858376 2 1: GGA WC 0 2 Ex -0.804630150 -0.792771778 0.011858372 2 1: GGA WC 0 3 Ex -0.025644574 -0.069852017 0.044207442 2 1: GGA WC 0 4 Ex -0.007242266 0.076648980 0.083891246 2 1: GGA PBEJsJrLO 0 1 Ex -0.698444287 -0.709808847 0.011364560 2 1: GGA PBEJsJrLO 0 2 Ex -0.791081069 -0.779716513 0.011364556 2 1: GGA PBEJsJrLO 0 3 Ex -0.026772622 -0.072109834 0.045337211 2 1: GGA PBEJsJrLO 0 4 Ex -0.007560837 0.083356040 0.090916877 2 1: GGA PBEJsJrHEG 0 1 Ex -0.700767273 -0.713748140 0.012980867 2 1: GGA PBEJsJrHEG 0 2 Ex -0.711699385 -0.698718519 0.012980865 2 1: GGA PBEJsJrHEG 0 3 Ex -0.003159450 -0.047729752 0.044570302 2 1: GGA PBEJsJrHEG 0 4 Ex -0.000892258 0.077407368 0.078299626 2 1: GGA PBEGcGxLO 0 1 Ex -0.703683556 -0.711078903 0.007395347 2 1: GGA PBEGcGxLO 0 2 Ex -0.779034457 -0.771639113 0.007395344 2 1: GGA PBEGcGxLO 0 3 Ex -0.021776892 -0.057273864 0.035496972 2 1: GGA PBEGcGxLO 0 4 Ex -0.006149997 0.074238751 0.080388748 2 1: GGA PBEGcGxHEG 0 1 Ex -0.704184106 -0.714342846 0.010158740 2 1: GGA PBEGcGxHEG 0 2 Ex -0.705656148 -0.695497410 0.010158738 2 1: GGA PBEGcGxHEG 0 3 Ex -0.000425430 -0.037581450 0.037156021 2 1: GGA PBEGcGxHEG 0 4 Ex -0.000120145 0.069214419 0.069334564 2 1: GGA PBESOL 0 1 Ex -0.703683556 -0.711078903 0.007395347 2 1: GGA PBESOL 0 2 Ex -0.779034457 -0.771639113 0.007395344 2 1: GGA PBESOL 0 3 Ex -0.021776892 -0.057273864 0.035496972 2 1: GGA PBESOL 0 4 Ex -0.006149997 0.074238751 0.080388748 2 1: GGA AM05 0 1 Ex -0.692862261 -0.596083910 0.096778350 2 1: GGA AM05 0 1 Ec -0.051569701 -0.050729454 0.000840247 2 1: GGA AM05 0 2 Ex -0.487942839 -0.584721189 0.096778350 2 1: GGA AM05 0 2 Ec -0.083605578 -0.084445825 0.000840247 2 1: GGA AM05 0 3 Ex 0.059223023 0.181216472 0.121993448 2 1: GGA AM05 0 3 Ec -0.009258573 -0.006694985 0.002563588 2 1: GGA AM05 0 4 Ex 0.016725132 0.177624369 0.160899237 2 1: GGA AM05 0 4 Ec -0.002614707 -0.006544840 0.003930133 2 1: GGA PW86 0 1 Ex -0.673405718 -0.645299927 0.028105791 2 1: GGA PW86 0 2 Ex -0.714339523 -0.742445322 0.028105798 2 1: GGA PW86 0 3 Ex -0.011830132 -0.018574437 0.006744305 2 1: GGA PW86 0 4 Ex -0.003340939 0.192719040 0.196059979 2 1: GGA B88 0 1 Ex -0.676810147 -0.545530400 0.131279747 2 1: GGA B88 0 2 Ex -0.575866188 -0.707145950 0.131279762 2 1: GGA B88 0 3 Ex 0.029173450 0.172670325 0.143496875 2 1: GGA B88 0 4 Ex 0.008238853 0.304354076 0.296115223 2 1: GGA C09 0 1 Ex -0.720357722 -0.725877164 0.005519441 2 1: GGA C09 0 2 Ex -0.969416627 -0.963897192 0.005519434 2 1: GGA C09 0 3 Ex -0.071979616 -0.101623173 0.029643557 2 1: GGA C09 0 4 Ex -0.020327712 0.050826312 0.071154024 2 1: GGA BH 0 1 Ex -0.697885983 -0.658687121 0.039198862 2 1: GGA BH 0 2 Ex -0.731672904 -0.770871773 0.039198869 2 1: GGA BH 0 3 Ex -0.009764636 0.020870968 0.030635604 2 1: GGA BH 0 4 Ex -0.002757624 0.128898778 0.131656402 2 1: 1: iSpin dens gradDens 1: 1 0.000347794 0.003052466 0.000031583 0.000883329 1: 2 0.000368971 -0.002208248 -0.002922051 -0.003455602 1: 3 -0.000030484 -0.002831027 0.002571138 0.000522346 1: 4 0.000006550 0.001888891 -0.000901092 -0.001740756 1: GGA PW91 0 1 Ex -0.082785063 0.137804173 0.220589237 2 1: GGA PW91 0 2 Ex -0.057919070 -0.278508310 0.220589240 2 1: GGA PW91 0 3 Ex -0.035794313 -0.072780420 0.036986107 2 1: GGA PW91 0 4 Ex 0.007691541 0.192139984 0.184448443 2 1: GGA PBE 0 1 Ex -0.154242868 -0.162373862 0.008130994 2 1: GGA PBE 0 2 Ex -0.158293659 -0.150162686 0.008130973 2 1: GGA PBE 0 3 Ex 0.005831067 0.007200586 0.001369519 2 1: GGA PBE 0 4 Ex -0.001252989 -0.008022922 0.006769932 2 1: GGA revPBE 0 1 Ex -0.188578248 -0.207667992 0.019089744 2 1: GGA revPBE 0 2 Ex -0.194624016 -0.175534298 0.019089718 2 1: GGA revPBE 0 3 Ex 0.008702814 0.011911939 0.003209126 2 1: GGA revPBE 0 4 Ex -0.001870075 -0.017793253 0.015923178 2 1: GGA LYP 0 1 Ex -0.131118316 -0.983838588 0.852720271 2 1: GGA LYP 0 1 Ec 0.044521174 0.248054859 0.203533685 2 1: GGA LYP 0 2 Ex -0.145468193 0.707252078 0.852720271 2 1: GGA LYP 0 2 Ec -0.176517759 -0.380051444 0.203533685 2 1: GGA LYP 0 3 Ex 0.020656483 0.078664590 0.058008107 2 1: GGA LYP 0 3 Ec 0.318183011 0.278575291 0.039607720 2 1: GGA LYP 0 4 Ex -0.004438699 -1.112865273 1.108426574 2 1: GGA LYP 0 4 Ec -0.068371688 0.076307066 0.144678754 2 1: GGA WC 0 1 Ex -0.153274973 -0.163264636 0.009989663 2 1: GGA WC 0 2 Ex -0.157495186 -0.147505543 0.009989643 2 1: GGA WC 0 3 Ex 0.006074947 0.007711208 0.001636261 2 1: GGA WC 0 4 Ex -0.001305395 -0.009838434 0.008533039 2 1: GGA PBEJsJrLO 0 1 Ex -0.152938819 -0.164530189 0.011591370 2 1: GGA PBEJsJrLO 0 2 Ex -0.157376692 -0.145785342 0.011591350 2 1: GGA PBEJsJrLO 0 3 Ex 0.006388267 0.008337545 0.001949277 2 1: GGA PBEJsJrLO 0 4 Ex -0.001372721 -0.011038148 0.009665426 2 1: GGA PBEJsJrHEG 0 1 Ex -0.133230141 -0.138790587 0.005560445 2 1: GGA PBEJsJrHEG 0 2 Ex -0.136553734 -0.130993306 0.005560428 2 1: GGA PBEJsJrHEG 0 3 Ex 0.004784273 0.005720859 0.000936585 2 1: GGA PBEJsJrHEG 0 4 Ex -0.001028053 -0.005657585 0.004629532 2 1: GGA PBEGcGxLO 0 1 Ex -0.152012240 -0.166044157 0.014031918 2 1: GGA PBEGcGxLO 0 2 Ex -0.156722297 -0.142690399 0.014031897 2 1: GGA PBEGcGxLO 0 3 Ex 0.006780073 0.009137069 0.002356996 2 1: GGA PBEGcGxLO 0 4 Ex -0.001456913 -0.013169955 0.011713042 2 1: GGA PBEGcGxHEG 0 1 Ex -0.132780180 -0.139537258 0.006757078 2 1: GGA PBEGcGxHEG 0 2 Ex -0.136237747 -0.129480687 0.006757060 2 1: GGA PBEGcGxHEG 0 3 Ex 0.004977128 0.006114369 0.001137241 2 1: GGA PBEGcGxHEG 0 4 Ex -0.001069493 -0.006699524 0.005630030 2 1: GGA PBESOL 0 1 Ex -0.152012240 -0.166044157 0.014031918 2 1: GGA PBESOL 0 2 Ex -0.156722297 -0.142690399 0.014031897 2 1: GGA PBESOL 0 3 Ex 0.006780073 0.009137069 0.002356996 2 1: GGA PBESOL 0 4 Ex -0.001456913 -0.013169955 0.011713042 2 1: GGA AM05 0 1 Ex -0.108324314 -0.673302740 0.564978425 2 1: GGA AM05 0 1 Ec -0.023161110 -0.023090636 0.000070474 2 1: GGA AM05 0 2 Ex -0.120437200 0.444541226 0.564978425 2 1: GGA AM05 0 2 Ec -0.022355866 -0.022426339 0.000070474 2 1: GGA AM05 0 3 Ex 0.017436360 0.057698501 0.040262141 2 1: GGA AM05 0 3 Ec -0.001159140 -0.001171129 0.000011989 2 1: GGA AM05 0 4 Ex -0.003746754 -0.729637640 0.725890886 2 1: GGA AM05 0 4 Ec 0.000249078 0.000307200 0.000058122 2 1: GGA PW86 0 1 Ex -0.156513827 -0.423995512 0.267481685 2 1: GGA PW86 0 2 Ex -0.170822661 0.096658991 0.267481653 2 1: GGA PW86 0 3 Ex 0.020597403 0.045192102 0.024594699 2 1: GGA PW86 0 4 Ex -0.004426004 -0.322339837 0.317913834 2 1: GGA B88 0 1 Ex -0.131117900 -0.983835662 0.852717762 2 1: GGA B88 0 2 Ex -0.145467571 0.707250132 0.852717702 2 1: GGA B88 0 3 Ex 0.020656186 0.078664343 0.058008158 2 1: GGA B88 0 4 Ex -0.004438635 -1.112860410 1.108421774 2 1: GGA C09 0 1 Ex -0.188927246 -0.216487736 0.027560490 2 1: GGA C09 0 2 Ex -0.196130871 -0.168570407 0.027560464 2 1: GGA C09 0 3 Ex 0.010369536 0.015580245 0.005210709 2 1: GGA C09 0 4 Ex -0.002228223 -0.022529128 0.020300905 2 1: GGA BH 0 1 Ex -0.157777541 -0.415327236 0.257549694 2 1: GGA BH 0 2 Ex -0.171327304 0.086222358 0.257549662 2 1: GGA BH 0 3 Ex 0.019504728 0.042858826 0.023354098 2 1: GGA BH 0 4 Ex -0.004191208 -0.311823886 0.307632678 2 1: 1: iSpin dens gradDens 1: 1 0.457347849 3.034218190 -5.291002389 -3.761238163 1: 2 0.807977674 0.185703247 4.569978471 4.374009386 1: 3 -0.191990390 3.102076598 2.156235897 3.439050920 1: 4 -0.253986047 -4.065622276 6.010974946 1.471282794 1: GGA PW91 0 1 Ex -0.920014334 -1.359377702 0.439363367 2 1: GGA PW91 0 2 Ex -1.091690484 -0.652327123 0.439363361 2 1: GGA PW91 0 3 Ex 0.094002759 0.158451861 0.064449103 2 1: GGA PW91 0 4 Ex 0.124357209 0.378911900 0.254554690 2 1: GGA PBE 0 1 Ex -0.944733395 -1.351198868 0.406465473 2 1: GGA PBE 0 2 Ex -1.097921018 -0.691455550 0.406465467 2 1: GGA PBE 0 3 Ex 0.083879206 0.137016615 0.053137409 2 1: GGA PBE 0 4 Ex 0.110964658 0.351362055 0.240397397 2 1: GGA RPBE 0 1 Ex -0.926117117 -1.426362803 0.500245687 2 1: GGA RPBE 0 2 Ex -1.087271246 -0.587025565 0.500245681 2 1: GGA RPBE 0 3 Ex 0.088241336 0.173735647 0.085494311 2 1: GGA RPBE 0 4 Ex 0.116735364 0.397406058 0.280670694 2 1: GGA revPBE 0 1 Ex -0.879428582 -1.406047888 0.526619306 2 1: GGA revPBE 0 2 Ex -1.072162626 -0.545543326 0.526619300 2 1: GGA revPBE 0 3 Ex 0.105533191 0.205058685 0.099525494 2 1: GGA revPBE 0 4 Ex 0.139610935 0.427879828 0.288268893 2 1: GGA LYP 0 1 Ex -0.830716587 -1.372568844 0.541852257 2 1: GGA LYP 0 1 Ec -0.087480154 -0.111450696 0.023970542 2 1: GGA LYP 0 2 Ex -1.060592488 -0.518740232 0.541852256 2 1: GGA LYP 0 2 Ec -0.046795400 -0.022824858 0.023970542 2 1: GGA LYP 0 3 Ex 0.125870536 0.233914627 0.108044091 2 1: GGA LYP 0 3 Ec -0.022277289 -0.051995759 0.029718470 2 1: GGA LYP 0 4 Ex 0.166515417 0.458859639 0.292344223 2 1: GGA LYP 0 4 Ec -0.029470852 0.009539378 0.039010230 2 1: GGA WC 0 1 Ex -0.864711308 -1.273377576 0.408666268 2 1: GGA WC 0 2 Ex -1.079292407 -0.670626145 0.408666262 2 1: GGA WC 0 3 Ex 0.117495735 0.191642942 0.074147207 2 1: GGA WC 0 4 Ex 0.155436307 0.381471312 0.226035005 2 1: GGA PBEJsJrLO 0 1 Ex -0.898300341 -1.247967025 0.349666684 2 1: GGA PBEJsJrLO 0 2 Ex -1.091648908 -0.741982230 0.349666678 2 1: GGA PBEJsJrLO 0 3 Ex 0.105869679 0.169169075 0.063299396 2 1: GGA PBEJsJrLO 0 4 Ex 0.140056079 0.333566338 0.193510260 2 1: GGA PBEJsJrHEG 0 1 Ex -0.935507753 -1.215026084 0.279518330 2 1: GGA PBEJsJrHEG 0 2 Ex -1.106441130 -0.826922806 0.279518324 2 1: GGA PBEJsJrHEG 0 3 Ex 0.093596047 0.129971317 0.036375270 2 1: GGA PBEJsJrHEG 0 4 Ex 0.123819166 0.289261432 0.165442265 2 1: GGA PBEGcGxLO 0 1 Ex -0.879341226 -1.199369961 0.320028736 2 1: GGA PBEGcGxLO 0 2 Ex -1.089523958 -0.769495229 0.320028729 2 1: GGA PBEGcGxLO 0 3 Ex 0.115087371 0.180641122 0.065553751 2 1: GGA PBEGcGxLO 0 4 Ex 0.152250258 0.323598715 0.171348457 2 1: GGA PBEGcGxHEG 0 1 Ex -0.916808728 -1.174560467 0.257751739 2 1: GGA PBEGcGxHEG 0 2 Ex -1.103848790 -0.846097057 0.257751733 2 1: GGA PBEGcGxHEG 0 3 Ex 0.102415402 0.143313043 0.040897641 2 1: GGA PBEGcGxHEG 0 4 Ex 0.135486381 0.282485666 0.146999285 2 1: GGA PBESOL 0 1 Ex -0.879341226 -1.199369961 0.320028736 2 1: GGA PBESOL 0 2 Ex -1.089523958 -0.769495229 0.320028729 2 1: GGA PBESOL 0 3 Ex 0.115087371 0.180641122 0.065553751 2 1: GGA PBESOL 0 4 Ex 0.152250258 0.323598715 0.171348457 2 1: GGA AM05 0 1 Ex -0.804695644 -1.028692632 0.223996988 2 1: GGA AM05 0 1 Ec -0.095437754 -0.080092598 0.015345156 2 1: GGA AM05 0 2 Ex -1.079390270 -0.855393282 0.223996988 2 1: GGA AM05 0 2 Ec -0.073676622 -0.089021778 0.015345156 2 1: GGA AM05 0 3 Ex 0.150411416 0.232278055 0.081866639 2 1: GGA AM05 0 3 Ec -0.011915496 -0.010622895 0.001292601 2 1: GGA AM05 0 4 Ex 0.198980798 0.291711893 0.092731096 2 1: GGA AM05 0 4 Ec -0.015763131 -0.027332277 0.011569146 2 1: GGA PW86 0 1 Ex -0.937638946 -1.437041274 0.499402328 2 1: GGA PW86 0 2 Ex -1.066853542 -0.567451221 0.499402321 2 1: GGA PW86 0 3 Ex 0.070752569 0.116132116 0.045379548 2 1: GGA PW86 0 4 Ex 0.093599295 0.404010976 0.310411681 2 1: GGA B88 0 1 Ex -0.830241267 -1.371905485 0.541664219 2 1: GGA B88 0 2 Ex -1.059782069 -0.518117856 0.541664213 2 1: GGA B88 0 3 Ex 0.125687050 0.233715941 0.108028891 2 1: GGA B88 0 4 Ex 0.166272681 0.458498591 0.292225910 2 1: GGA C09 0 1 Ex -0.756994548 -1.166474364 0.409479816 2 1: GGA C09 0 2 Ex -1.051111619 -0.641631810 0.409479809 2 1: GGA C09 0 3 Ex 0.161046343 0.281381129 0.120334786 2 1: GGA C09 0 4 Ex 0.213049852 0.404732795 0.191682944 2 1: GGA BH 0 1 Ex -0.772887713 -1.207451114 0.434563401 2 1: GGA BH 0 2 Ex -1.055682089 -0.621118694 0.434563395 2 1: GGA BH 0 3 Ex 0.154846504 0.283569492 0.128722988 2 1: GGA BH 0 4 Ex 0.204848021 0.407504293 0.202656272 2 1: 1: iSpin dens gradDens 1: 1 0.587354632 -4.778062939 -4.558797930 5.954506536 1: 2 0.717016281 -4.261495920 5.290362540 -4.279489254 1: 3 0.122051932 5.517742107 -3.608497600 0.350964939 1: 4 -0.070696107 -2.802495840 -1.782432508 6.488356113 1: GGA PW91 0 1 Ex -1.458770750 -1.203963963 0.254806787 2 1: GGA PW91 0 2 Ex -1.235484546 -1.490291333 0.254806786 2 1: GGA PW91 0 3 Ex 0.210181753 0.571570930 0.361389177 2 1: GGA PW91 0 4 Ex -0.121743519 0.268503005 0.390246523 2 1: GGA PBE 0 1 Ex -1.274768032 -1.027179635 0.247588398 2 1: GGA PBE 0 2 Ex -1.153526495 -1.401114892 0.247588397 2 1: GGA PBE 0 3 Ex 0.114125989 0.510617109 0.396491120 2 1: GGA PBE 0 4 Ex -0.066105165 0.391361949 0.457467114 2 1: GGA RPBE 0 1 Ex -1.467591746 -1.179441803 0.288149943 2 1: GGA RPBE 0 2 Ex -1.221909275 -1.510059217 0.288149942 2 1: GGA RPBE 0 3 Ex 0.231263605 0.661416921 0.430153316 2 1: GGA RPBE 0 4 Ex -0.133954754 0.344431440 0.478386194 2 1: GGA revPBE 0 1 Ex -1.277377906 -1.018208701 0.259169205 2 1: GGA revPBE 0 2 Ex -1.146824276 -1.405993480 0.259169204 2 1: GGA revPBE 0 3 Ex 0.122891563 0.578191362 0.455299798 2 1: GGA revPBE 0 4 Ex -0.071182446 0.477193766 0.548376213 2 1: GGA LYP 0 1 Ex -0.968115166 -0.761627739 0.206487426 2 1: GGA LYP 0 1 Ec -0.261034559 -0.221789527 0.039245032 2 1: GGA LYP 0 2 Ex -1.032778987 -1.239266414 0.206487427 2 1: GGA LYP 0 2 Ec -0.118116812 -0.157361845 0.039245032 2 1: GGA LYP 0 3 Ex -0.060868765 0.413471650 0.474340415 2 1: GGA LYP 0 3 Ec 0.134530043 0.126910441 0.007619602 2 1: GGA LYP 0 4 Ex 0.035256998 0.664816615 0.629559617 2 1: GGA LYP 0 4 Ec -0.077923800 -0.127067594 0.049143794 2 1: GGA WC 0 1 Ex -1.237625300 -1.055806957 0.181818343 2 1: GGA WC 0 2 Ex -1.157373961 -1.339192303 0.181818342 2 1: GGA WC 0 3 Ex 0.075541466 0.386996650 0.311455184 2 1: GGA WC 0 4 Ex -0.043755863 0.327216058 0.370971921 2 1: GGA PBEJsJrLO 0 1 Ex -1.203552339 -1.025443699 0.178108640 2 1: GGA PBEJsJrLO 0 2 Ex -1.135264353 -1.313372992 0.178108639 2 1: GGA PBEJsJrLO 0 3 Ex 0.064280231 0.371923207 0.307642977 2 1: GGA PBEJsJrLO 0 4 Ex -0.037233020 0.330559315 0.367792335 2 1: GGA PBEJsJrHEG 0 1 Ex -1.199317733 -1.028751804 0.170565929 2 1: GGA PBEJsJrHEG 0 2 Ex -1.138238096 -1.308804025 0.170565929 2 1: GGA PBEJsJrHEG 0 3 Ex 0.057494932 0.330460704 0.272965772 2 1: GGA PBEJsJrHEG 0 4 Ex -0.033302774 0.281538706 0.314841480 2 1: GGA PBEGcGxLO 0 1 Ex -1.163164981 -1.017056454 0.146108528 2 1: GGA PBEGcGxLO 0 2 Ex -1.124226042 -1.270334569 0.146108527 2 1: GGA PBEGcGxLO 0 3 Ex 0.036653651 0.303771169 0.267117519 2 1: GGA PBEGcGxLO 0 4 Ex -0.021230884 0.305942291 0.327173175 2 1: GGA PBEGcGxHEG 0 1 Ex -1.173056764 -1.029849576 0.143207188 2 1: GGA PBEGcGxHEG 0 2 Ex -1.131639675 -1.274846863 0.143207188 2 1: GGA PBEGcGxHEG 0 3 Ex 0.038986360 0.276835612 0.237849251 2 1: GGA PBEGcGxHEG 0 4 Ex -0.022582059 0.256722112 0.279304171 2 1: GGA PBESOL 0 1 Ex -1.163164981 -1.017056454 0.146108528 2 1: GGA PBESOL 0 2 Ex -1.124226042 -1.270334569 0.146108527 2 1: GGA PBESOL 0 3 Ex 0.036653651 0.303771169 0.267117519 2 1: GGA PBESOL 0 4 Ex -0.021230884 0.305942291 0.327173175 2 1: GGA AM05 0 1 Ex -0.899167664 -0.872906032 0.026261631 2 1: GGA AM05 0 1 Ec -0.077036081 -0.088625772 0.011589692 2 1: GGA AM05 0 2 Ex -1.030007151 -1.056268783 0.026261632 2 1: GGA AM05 0 2 Ec -0.074220838 -0.062631147 0.011589691 2 1: GGA AM05 0 3 Ex -0.123160645 0.034888855 0.158049500 2 1: GGA AM05 0 3 Ec 0.002650019 -0.013962352 0.016612371 2 1: GGA AM05 0 4 Ex 0.071338306 0.320116977 0.248778671 2 1: GGA AM05 0 4 Ec -0.001534970 -0.019586921 0.018051952 2 1: GGA PW86 0 1 Ex -1.155139494 -0.840903928 0.314235566 2 1: GGA PW86 0 2 Ex -1.082345143 -1.396580708 0.314235565 2 1: GGA PW86 0 3 Ex 0.068522120 0.601309823 0.532787703 2 1: GGA PW86 0 4 Ex -0.039690049 0.591965869 0.631655918 2 1: GGA B88 0 1 Ex -0.967430355 -0.761042543 0.206387811 2 1: GGA B88 0 2 Ex -1.032024816 -1.238412626 0.206387810 2 1: GGA B88 0 3 Ex -0.060803475 0.413334367 0.474137843 2 1: GGA B88 0 4 Ex 0.035219180 0.664520372 0.629301191 2 1: GGA C09 0 1 Ex -0.971081783 -0.879751583 0.091330200 2 1: GGA C09 0 2 Ex -1.049186995 -1.140517193 0.091330198 2 1: GGA C09 0 3 Ex -0.073521293 0.208871473 0.282392766 2 1: GGA C09 0 4 Ex 0.042585718 0.446364208 0.403778490 2 1: GGA BH 0 1 Ex -1.196576592 -1.077459247 0.119117345 2 1: GGA BH 0 2 Ex -1.139602776 -1.258720120 0.119117344 2 1: GGA BH 0 3 Ex 0.053630078 0.307942697 0.254312620 2 1: GGA BH 0 4 Ex -0.031064135 0.298754131 0.329818266 2 1: 1: iSpin dens gradDens 1: 1 0.000716047 0.000325113 0.009407236 -0.002415466 1: 2 0.001848695 -0.007539778 -0.011265683 -0.009254043 1: 3 0.000025333 0.011903890 0.003420530 0.012593507 1: 4 0.000130763 0.001807606 0.009122915 -0.001312951 1: GGA PW91 0 1 Ex -0.114582158 -0.167723715 0.053141557 2 1: GGA PW91 0 2 Ex -0.366559020 -0.313417462 0.053141557 2 1: GGA PW91 0 3 Ex -0.005635766 -0.276458856 0.270823090 2 1: GGA PW91 0 4 Ex -0.029090440 -0.206775126 0.177684685 2 1: GGA PBE 0 1 Ex -0.195622156 -0.192579084 0.003043072 2 1: GGA PBE 0 2 Ex -0.254938965 -0.257982033 0.003043067 2 1: GGA PBE 0 3 Ex -0.001326692 0.015790865 0.017117557 2 1: GGA PBE 0 4 Ex -0.006848058 0.003015027 0.009863085 2 1: GGA revPBE 0 1 Ex -0.238775961 -0.231868935 0.006907025 2 1: GGA revPBE 0 2 Ex -0.297022649 -0.303929668 0.006907019 2 1: GGA revPBE 0 3 Ex -0.001302757 0.037313337 0.038616095 2 1: GGA revPBE 0 4 Ex -0.006724513 0.015708084 0.022432598 2 1: GGA LYP 0 1 Ex -0.157560481 -0.049001253 0.108559227 2 1: GGA LYP 0 1 Ec 0.081642316 0.126076572 0.044434257 2 1: GGA LYP 0 2 Ex -0.172516690 -0.281075917 0.108559227 2 1: GGA LYP 0 2 Ec -0.163164972 -0.207599229 0.044434257 2 1: GGA LYP 0 3 Ex -0.000334514 0.339794938 0.340129451 2 1: GGA LYP 0 3 Ec -0.005475410 0.643782326 0.649257736 2 1: GGA LYP 0 4 Ex -0.001726677 0.402540724 0.404267401 2 1: GGA LYP 0 4 Ec -0.028262721 0.038396206 0.066658927 2 1: GGA WC 0 1 Ex -0.194249156 -0.191017678 0.003231478 2 1: GGA WC 0 2 Ex -0.253082152 -0.256313625 0.003231473 2 1: GGA WC 0 3 Ex -0.001315871 0.016270675 0.017586546 2 1: GGA WC 0 4 Ex -0.006792202 0.003795994 0.010588196 2 1: GGA PBEJsJrLO 0 1 Ex -0.193816100 -0.189597220 0.004218880 2 1: GGA PBEJsJrLO 0 2 Ex -0.247281863 -0.251500738 0.004218875 2 1: GGA PBEJsJrLO 0 3 Ex -0.001195826 0.022416992 0.023612818 2 1: GGA PBEJsJrLO 0 4 Ex -0.006172561 0.007524511 0.013697072 2 1: GGA PBEJsJrHEG 0 1 Ex -0.169034159 -0.166952594 0.002081565 2 1: GGA PBEJsJrHEG 0 2 Ex -0.222765055 -0.224846616 0.002081561 2 1: GGA PBEJsJrHEG 0 3 Ex -0.001201756 0.010507731 0.011709487 2 1: GGA PBEJsJrHEG 0 4 Ex -0.006203170 0.000543421 0.006746591 2 1: GGA PBEGcGxLO 0 1 Ex -0.192532226 -0.187524242 0.005007984 2 1: GGA PBEGcGxLO 0 2 Ex -0.242098123 -0.247106102 0.005007979 2 1: GGA PBEGcGxLO 0 3 Ex -0.001108601 0.026818637 0.027927238 2 1: GGA PBEGcGxLO 0 4 Ex -0.005722326 0.010556450 0.016278776 2 1: GGA PBEGcGxHEG 0 1 Ex -0.168411057 -0.165916825 0.002494232 2 1: GGA PBEGcGxHEG 0 2 Ex -0.220084467 -0.222578695 0.002494228 2 1: GGA PBEGcGxHEG 0 3 Ex -0.001155738 0.012840065 0.013995803 2 1: GGA PBEGcGxHEG 0 4 Ex -0.005965636 0.002125249 0.008090885 2 1: GGA PBESOL 0 1 Ex -0.192532226 -0.187524242 0.005007984 2 1: GGA PBESOL 0 2 Ex -0.242098123 -0.247106102 0.005007979 2 1: GGA PBESOL 0 3 Ex -0.001108601 0.026818637 0.027927238 2 1: GGA PBESOL 0 4 Ex -0.005722326 0.010556450 0.016278776 2 1: GGA AM05 0 1 Ex -0.129800979 -0.057214295 0.072586684 2 1: GGA AM05 0 1 Ec -0.038160493 -0.038179806 0.000019314 2 1: GGA AM05 0 2 Ex -0.143799587 -0.216386271 0.072586684 2 1: GGA AM05 0 2 Ec -0.022228951 -0.022209637 0.000019314 2 1: GGA AM05 0 3 Ex -0.000313096 0.229797399 0.230110494 2 1: GGA AM05 0 3 Ec 0.000356328 0.000251808 0.000104520 2 1: GGA AM05 0 4 Ex -0.001616123 0.268171250 0.269787373 2 1: GGA AM05 0 4 Ec 0.001839278 0.001775880 0.000063398 2 1: GGA PW86 0 1 Ex -0.190133737 -0.152592669 0.037541067 2 1: GGA PW86 0 2 Ex -0.220601985 -0.258143044 0.037541059 2 1: GGA PW86 0 3 Ex -0.000681459 0.130883585 0.131565044 2 1: GGA PW86 0 4 Ex -0.003517524 0.133581483 0.137099007 2 1: GGA B88 0 1 Ex -0.157559408 -0.049000943 0.108558464 2 1: GGA B88 0 2 Ex -0.172514447 -0.281072897 0.108558450 2 1: GGA B88 0 3 Ex -0.000334487 0.339791387 0.340125875 2 1: GGA B88 0 4 Ex -0.001726542 0.402538251 0.404264794 2 1: GGA C09 0 1 Ex -0.243365756 -0.240512447 0.002853309 2 1: GGA C09 0 2 Ex -0.317800588 -0.320653890 0.002853303 2 1: GGA C09 0 3 Ex -0.001664825 0.012215686 0.013880511 2 1: GGA C09 0 4 Ex -0.008593416 0.001074941 0.009668357 2 1: GGA BH 0 1 Ex -0.192289947 -0.156250374 0.036039573 2 1: GGA BH 0 2 Ex -0.226176554 -0.262216119 0.036039565 2 1: GGA BH 0 3 Ex -0.000757915 0.125057004 0.125814919 2 1: GGA BH 0 4 Ex -0.003912170 0.127797968 0.131710138 2 1: 1: iSpin dens gradDens 1: 1 0.109850863 0.731962723 -1.162481701 0.949302474 1: 2 0.131102345 1.019360785 1.008385552 -0.867600727 1: 3 0.017726249 -0.131584715 0.556583907 -0.126843623 1: 4 0.002656897 -0.509893205 -0.174768288 0.780722192 1: GGA PW91 0 1 Ex -0.977509549 -0.623578546 0.353931003 2 1: GGA PW91 0 2 Ex -0.765668056 -1.119599069 0.353931013 2 1: GGA PW91 0 3 Ex 0.176700852 0.324004160 0.147303308 2 1: GGA PW91 0 4 Ex 0.026484787 0.459187057 0.432702270 2 1: GGA PBE 0 1 Ex -0.798469501 -0.343201571 0.455267930 2 1: GGA PBE 0 2 Ex -0.726524519 -1.181792459 0.455267940 2 1: GGA PBE 0 3 Ex 0.060010622 0.268556023 0.208545401 2 1: GGA PBE 0 4 Ex 0.008994685 0.438380068 0.429385383 2 1: GGA RPBE 0 1 Ex -0.922297607 -0.359616096 0.562681511 2 1: GGA RPBE 0 2 Ex -0.751856451 -1.314537974 0.562681523 2 1: GGA RPBE 0 3 Ex 0.142168076 0.392144115 0.249976039 2 1: GGA RPBE 0 4 Ex 0.021308846 0.603857592 0.582548746 2 1: GGA revPBE 0 1 Ex -0.805536993 -0.054440299 0.751096694 2 1: GGA revPBE 0 2 Ex -0.681509036 -1.432605741 0.751096706 2 1: GGA revPBE 0 3 Ex 0.103453981 0.450351366 0.346897385 2 1: GGA revPBE 0 4 Ex 0.015506188 0.704946212 0.689440025 2 1: GGA LYP 0 1 Ex -0.557346939 0.458730452 1.016077391 2 1: GGA LYP 0 1 Ec -0.228817610 -0.318419724 0.089602114 2 1: GGA LYP 0 2 Ex -0.566098142 -1.582175533 1.016077391 2 1: GGA LYP 0 2 Ec -0.122608595 -0.033006482 0.089602114 2 1: GGA LYP 0 3 Ex -0.007299538 0.481064842 0.488364379 2 1: GGA LYP 0 3 Ec 0.088590876 0.030671996 0.057918880 2 1: GGA LYP 0 4 Ex -0.001094090 0.804246500 0.805340590 2 1: GGA LYP 0 4 Ec 0.013278433 0.041354653 0.028076220 2 1: GGA WC 0 1 Ex -0.757948162 -0.218942107 0.539006055 2 1: GGA WC 0 2 Ex -0.652603737 -1.191609803 0.539006066 2 1: GGA WC 0 3 Ex 0.087869706 0.334339134 0.246469428 2 1: GGA WC 0 4 Ex 0.013170341 0.524429025 0.511258684 2 1: GGA PBEJsJrLO 0 1 Ex -0.740344523 -0.257415458 0.482929066 2 1: GGA PBEJsJrLO 0 2 Ex -0.671308666 -1.154237742 0.482929076 2 1: GGA PBEJsJrLO 0 3 Ex 0.057584068 0.280319378 0.222735310 2 1: GGA PBEJsJrLO 0 4 Ex 0.008630981 0.453969629 0.445338648 2 1: GGA PBEJsJrHEG 0 1 Ex -0.734341450 -0.422074673 0.312266778 2 1: GGA PBEJsJrHEG 0 2 Ex -0.696320179 -1.008586965 0.312266787 2 1: GGA PBEJsJrHEG 0 3 Ex 0.031714236 0.174745381 0.143031145 2 1: GGA PBEJsJrHEG 0 4 Ex 0.004753485 0.299330717 0.294577232 2 1: GGA PBEGcGxLO 0 1 Ex -0.708513902 -0.221799655 0.486714247 2 1: GGA PBEGcGxLO 0 2 Ex -0.646165031 -1.132879288 0.486714257 2 1: GGA PBEGcGxLO 0 3 Ex 0.052006330 0.277493419 0.225487089 2 1: GGA PBEGcGxLO 0 4 Ex 0.007794963 0.449912421 0.442117459 2 1: GGA PBEGcGxHEG 0 1 Ex -0.712630193 -0.387670417 0.324959776 2 1: GGA PBEGcGxHEG 0 2 Ex -0.674616493 -0.999576277 0.324959785 2 1: GGA PBEGcGxHEG 0 3 Ex 0.031707921 0.181078293 0.149370372 2 1: GGA PBEGcGxHEG 0 4 Ex 0.004752538 0.307798972 0.303046434 2 1: GGA PBESOL 0 1 Ex -0.708513902 -0.221799655 0.486714247 2 1: GGA PBESOL 0 2 Ex -0.646165031 -1.132879288 0.486714257 2 1: GGA PBESOL 0 3 Ex 0.052006330 0.277493419 0.225487089 2 1: GGA PBESOL 0 4 Ex 0.007794963 0.449912421 0.442117459 2 1: GGA AM05 0 1 Ex -0.491723928 0.158508433 0.650232362 2 1: GGA AM05 0 1 Ec -0.059363768 -0.062500867 0.003137099 2 1: GGA AM05 0 2 Ex -0.518094245 -1.168326607 0.650232362 2 1: GGA AM05 0 2 Ec -0.054442216 -0.051305116 0.003137099 2 1: GGA AM05 0 3 Ex -0.021995962 0.291774641 0.313770603 2 1: GGA AM05 0 3 Ec 0.004105157 0.002687718 0.001417438 2 1: GGA AM05 0 4 Ex -0.003296862 0.503770249 0.507067111 2 1: GGA AM05 0 4 Ec 0.000615301 -0.002474070 0.003089371 2 1: GGA PW86 0 1 Ex -0.719039589 -0.151441388 0.567598202 2 1: GGA PW86 0 2 Ex -0.705212058 -1.272810271 0.567598213 2 1: GGA PW86 0 3 Ex 0.011533796 0.280209520 0.268675724 2 1: GGA PW86 0 4 Ex 0.001728742 0.479180504 0.477451762 2 1: GGA B88 0 1 Ex -0.557210103 0.458732608 1.015942711 2 1: GGA B88 0 2 Ex -0.565949653 -1.581892377 1.015942723 2 1: GGA B88 0 3 Ex -0.007289818 0.481010538 0.488300356 2 1: GGA B88 0 4 Ex -0.001092634 0.804136992 0.805229625 2 1: GGA C09 0 1 Ex -0.597250043 0.287558920 0.884808963 2 1: GGA C09 0 2 Ex -0.521153899 -1.405962874 0.884808975 2 1: GGA C09 0 3 Ex 0.063473181 0.482092065 0.418618884 2 1: GGA C09 0 4 Ex 0.009513670 0.755199295 0.745685624 2 1: GGA BH 0 1 Ex -0.685789563 0.153359504 0.839149067 2 1: GGA BH 0 2 Ex -0.555436706 -1.394585785 0.839149079 2 1: GGA BH 0 3 Ex 0.108729695 0.496529493 0.387799798 2 1: GGA BH 0 4 Ex 0.016296938 0.784993067 0.768696130 2 1: 1: iSpin dens gradDens 1: 1 0.241634928 -1.316563165 1.288115508 2.591463965 1: 2 0.334731780 -0.654798934 2.771147790 -1.025915685 1: 3 0.091656719 -0.918036709 -2.048603961 -2.061900273 1: 4 0.154175024 -0.946521372 -1.207388824 -1.388310244 1: GGA PW91 0 1 Ex -0.784828052 -0.751595933 0.033232119 2 1: GGA PW91 0 2 Ex -0.825148879 -0.858380988 0.033232109 2 1: GGA PW91 0 3 Ex -0.039697096 -0.069752254 0.030055158 2 1: GGA PW91 0 4 Ex -0.066774164 -0.038873005 0.027901159 2 1: GGA PBE 0 1 Ex -0.965897441 -0.934568053 0.031329389 2 1: GGA PBE 0 2 Ex -0.928147870 -0.959477250 0.031329380 2 1: GGA PBE 0 3 Ex 0.037165616 -0.022698036 0.059863651 2 1: GGA PBE 0 4 Ex 0.062515981 0.107563755 0.045047774 2 1: GGA RPBE 0 1 Ex -0.967229059 -0.928616557 0.038612502 2 1: GGA RPBE 0 2 Ex -0.912646234 -0.951258727 0.038612493 2 1: GGA RPBE 0 3 Ex 0.053738473 -0.018584879 0.072323352 2 1: GGA RPBE 0 4 Ex 0.090393049 0.145047002 0.054653953 2 1: GGA revPBE 0 1 Ex -1.092624724 -1.056198603 0.036426121 2 1: GGA revPBE 0 2 Ex -0.991968100 -1.028394212 0.036426112 2 1: GGA revPBE 0 3 Ex 0.099099548 0.028095604 0.071003944 2 1: GGA revPBE 0 4 Ex 0.166694545 0.219904002 0.053209457 2 1: GGA LYP 0 1 Ex -0.825581647 -0.805385239 0.020196408 2 1: GGA LYP 0 1 Ec -0.576086010 -0.543969247 0.032116763 2 1: GGA LYP 0 2 Ex -0.846643868 -0.866840276 0.020196408 2 1: GGA LYP 0 2 Ec -0.430644920 -0.462761684 0.032116763 2 1: GGA LYP 0 3 Ex -0.020736406 -0.175305220 0.154568814 2 1: GGA LYP 0 3 Ec 0.143191233 0.216611200 0.073419967 2 1: GGA LYP 0 4 Ex -0.034880540 0.063107974 0.097988514 2 1: GGA LYP 0 4 Ec 0.240860812 0.206909473 0.033951339 2 1: GGA WC 0 1 Ex -0.977459250 -0.955427493 0.022031758 2 1: GGA WC 0 2 Ex -0.952671130 -0.974702879 0.022031749 2 1: GGA WC 0 3 Ex 0.024404668 -0.018315417 0.042720085 2 1: GGA WC 0 4 Ex 0.041050894 0.073099720 0.032048826 2 1: GGA PBEJsJrLO 0 1 Ex -0.963136733 -0.938495397 0.024641336 2 1: GGA PBEJsJrLO 0 2 Ex -0.931158311 -0.955799639 0.024641327 2 1: GGA PBEJsJrLO 0 3 Ex 0.031483741 -0.016356234 0.047839975 2 1: GGA PBEJsJrLO 0 4 Ex 0.052958546 0.088839018 0.035880472 2 1: GGA PBEJsJrHEG 0 1 Ex -0.890574739 -0.869013158 0.021561580 2 1: GGA PBEJsJrHEG 0 2 Ex -0.894960250 -0.916521821 0.021561572 2 1: GGA PBEJsJrHEG 0 3 Ex -0.004317671 -0.045511998 0.041194327 2 1: GGA PBEJsJrHEG 0 4 Ex -0.007262719 0.023737091 0.030999810 2 1: GGA PBEGcGxLO 0 1 Ex -0.961204656 -0.939962149 0.021242508 2 1: GGA PBEGcGxLO 0 2 Ex -0.933337022 -0.954579521 0.021242500 2 1: GGA PBEGcGxLO 0 3 Ex 0.027436545 -0.014392431 0.041828976 2 1: GGA PBEGcGxLO 0 4 Ex 0.046150789 0.077431562 0.031280773 2 1: GGA PBEGcGxHEG 0 1 Ex -0.889533554 -0.870522319 0.019011235 2 1: GGA PBEGcGxHEG 0 2 Ex -0.895852335 -0.914863561 0.019011226 2 1: GGA PBEGcGxHEG 0 3 Ex -0.006221035 -0.042812489 0.036591454 2 1: GGA PBEGcGxHEG 0 4 Ex -0.010464352 0.017029061 0.027493413 2 1: GGA PBESOL 0 1 Ex -0.961204656 -0.939962149 0.021242508 2 1: GGA PBESOL 0 2 Ex -0.933337022 -0.954579521 0.021242500 2 1: GGA PBESOL 0 3 Ex 0.027436545 -0.014392431 0.041828976 2 1: GGA PBESOL 0 4 Ex 0.046150789 0.077431562 0.031280773 2 1: GGA AM05 0 1 Ex -0.747043907 -0.742689865 0.004354042 2 1: GGA AM05 0 1 Ec -0.081569222 -0.082258617 0.000689395 2 1: GGA AM05 0 2 Ex -0.809321849 -0.813675891 0.004354042 2 1: GGA AM05 0 2 Ec -0.068840416 -0.068151022 0.000689395 2 1: GGA AM05 0 3 Ex -0.061314552 -0.147035307 0.085720754 2 1: GGA AM05 0 3 Ec 0.012531901 0.013826846 0.001294945 2 1: GGA AM05 0 4 Ex -0.103136711 -0.050861337 0.052275374 2 1: GGA AM05 0 4 Ec 0.021079810 0.020101826 0.000977984 2 1: GGA PW86 0 1 Ex -0.935126665 -0.904634750 0.030491914 2 1: GGA PW86 0 2 Ex -0.913746246 -0.944238152 0.030491906 2 1: GGA PW86 0 3 Ex 0.021049681 -0.073417144 0.094466825 2 1: GGA PW86 0 4 Ex 0.035407497 0.100773935 0.065366438 2 1: GGA B88 0 1 Ex -0.825254453 -0.805066647 0.020187806 2 1: GGA B88 0 2 Ex -0.846257853 -0.866445654 0.020187801 2 1: GGA B88 0 3 Ex -0.020678495 -0.175217314 0.154538819 2 1: GGA B88 0 4 Ex -0.034783128 0.063184973 0.097968102 2 1: GGA C09 0 1 Ex -1.108926993 -1.089695323 0.019231671 2 1: GGA C09 0 2 Ex -1.020670143 -1.039901806 0.019231663 2 1: GGA C09 0 3 Ex 0.086891588 0.046984402 0.039907186 2 1: GGA C09 0 4 Ex 0.146159636 0.175690799 0.029531163 2 1: GGA BH 0 1 Ex -0.942630940 -0.924644181 0.017986759 2 1: GGA BH 0 2 Ex -0.917049177 -0.935035929 0.017986752 2 1: GGA BH 0 3 Ex 0.025186034 -0.044434726 0.069620760 2 1: GGA BH 0 4 Ex 0.042365223 0.089185179 0.046819956 2 1: 1: iSpin dens gradDens 1: 1 0.192069388 -0.514742816 -0.411513387 0.632467768 1: 2 0.224369444 1.493790096 0.015325904 -1.891682869 1: 3 -0.064366750 -0.948198059 1.733669529 1.987489779 1: 4 0.126071801 0.462184383 0.037738186 -1.707416985 1: GGA PW91 0 1 Ex -0.931880442 -0.874659222 0.057221219 2 1: GGA PW91 0 2 Ex -0.912848416 -0.970069634 0.057221218 2 1: GGA PW91 0 3 Ex -0.037926548 0.023515834 0.061442382 2 1: GGA PW91 0 4 Ex 0.074284753 0.112984697 0.038699943 2 1: GGA PBE 0 1 Ex -0.863626507 -0.758909784 0.104716724 2 1: GGA PBE 0 2 Ex -0.864370736 -0.969087461 0.104716725 2 1: GGA PBE 0 3 Ex 0.001483081 0.121332803 0.119849722 2 1: GGA PBE 0 4 Ex -0.002904834 0.071699606 0.074604440 2 1: GGA RPBE 0 1 Ex -0.853571158 -0.703168620 0.150402538 2 1: GGA RPBE 0 2 Ex -0.840868314 -0.991270854 0.150402540 2 1: GGA RPBE 0 3 Ex -0.025313912 0.146568510 0.171882422 2 1: GGA RPBE 0 4 Ex 0.049581041 0.156603540 0.107022499 2 1: GGA revPBE 0 1 Ex -0.915045050 -0.759720465 0.155324584 2 1: GGA revPBE 0 2 Ex -0.886847484 -1.042172071 0.155324587 2 1: GGA revPBE 0 3 Ex -0.056191408 0.121725912 0.177917320 2 1: GGA revPBE 0 4 Ex 0.110059185 0.220793362 0.110734178 2 1: GGA LYP 0 1 Ex -0.680225983 -0.440100747 0.240125236 2 1: GGA LYP 0 1 Ec 0.262825713 0.366235631 0.103409919 2 1: GGA LYP 0 2 Ex -0.698287606 -0.938412842 0.240125236 2 1: GGA LYP 0 2 Ec 0.224084195 0.120674276 0.103409919 2 1: GGA LYP 0 3 Ex 0.035992754 0.317626168 0.281633414 2 1: GGA LYP 0 3 Ec 0.077203134 0.190322095 0.113118962 2 1: GGA LYP 0 4 Ex -0.070497133 0.104053057 0.174550190 2 1: GGA LYP 0 4 Ec -0.151213757 -0.080213161 0.071000596 2 1: GGA WC 0 1 Ex -0.824324506 -0.714328874 0.109995632 2 1: GGA WC 0 2 Ex -0.816787642 -0.926783275 0.109995633 2 1: GGA WC 0 3 Ex -0.015019276 0.110880105 0.125899380 2 1: GGA WC 0 4 Ex 0.029417473 0.107786842 0.078369369 2 1: GGA PBEJsJrLO 0 1 Ex -0.831757961 -0.730262369 0.101495592 2 1: GGA PBEJsJrLO 0 2 Ex -0.828837613 -0.930333206 0.101495593 2 1: GGA PBEJsJrLO 0 3 Ex -0.005819596 0.110420877 0.116240473 2 1: GGA PBEJsJrLO 0 4 Ex 0.011398540 0.083747623 0.072349082 2 1: GGA PBEJsJrHEG 0 1 Ex -0.802097567 -0.730203157 0.071894410 2 1: GGA PBEJsJrHEG 0 2 Ex -0.815933887 -0.887828298 0.071894411 2 1: GGA PBEJsJrHEG 0 3 Ex 0.027572675 0.109856345 0.082283671 2 1: GGA PBEJsJrHEG 0 4 Ex -0.054005162 -0.002784904 0.051220257 2 1: GGA PBEGcGxLO 0 1 Ex -0.817613751 -0.720340100 0.097273650 2 1: GGA PBEGcGxLO 0 2 Ex -0.814188540 -0.911462192 0.097273651 2 1: GGA PBEGcGxLO 0 3 Ex -0.006825674 0.104639281 0.111464954 2 1: GGA PBEGcGxLO 0 4 Ex 0.013369092 0.082739165 0.069370073 2 1: GGA PBEGcGxHEG 0 1 Ex -0.789382365 -0.718130578 0.071251788 2 1: GGA PBEGcGxHEG 0 2 Ex -0.801525664 -0.872777453 0.071251789 2 1: GGA PBEGcGxHEG 0 3 Ex 0.024198864 0.105773201 0.081574337 2 1: GGA PBEGcGxHEG 0 4 Ex -0.047397055 0.003378726 0.050775781 2 1: GGA PBESOL 0 1 Ex -0.817613751 -0.720340100 0.097273650 2 1: GGA PBESOL 0 2 Ex -0.814188540 -0.911462192 0.097273651 2 1: GGA PBESOL 0 3 Ex -0.006825674 0.104639281 0.111464954 2 1: GGA PBESOL 0 4 Ex 0.013369092 0.082739165 0.069370073 2 1: GGA AM05 0 1 Ex -0.605792434 -0.455973695 0.149818738 2 1: GGA AM05 0 1 Ec -0.074316682 -0.074980641 0.000663959 2 1: GGA AM05 0 2 Ex -0.631700322 -0.781519059 0.149818738 2 1: GGA AM05 0 2 Ec -0.067734998 -0.067071039 0.000663959 2 1: GGA AM05 0 3 Ex 0.051628596 0.227688268 0.176059672 2 1: GGA AM05 0 3 Ec -0.013115817 -0.013875218 0.000759401 2 1: GGA AM05 0 4 Ex -0.101122241 0.007958185 0.109080426 2 1: GGA AM05 0 4 Ec 0.025689268 0.025216497 0.000472771 2 1: GGA PW86 0 1 Ex -0.827704236 -0.695677394 0.132026842 2 1: GGA PW86 0 2 Ex -0.843855897 -0.975882742 0.132026845 2 1: GGA PW86 0 3 Ex 0.032186629 0.185617487 0.153430857 2 1: GGA PW86 0 4 Ex -0.063042274 0.032205703 0.095247977 2 1: GGA B88 0 1 Ex -0.679990455 -0.439910941 0.240079514 2 1: GGA B88 0 2 Ex -0.698024288 -0.938103808 0.240079521 2 1: GGA B88 0 3 Ex 0.035937374 0.317517898 0.281580524 2 1: GGA B88 0 4 Ex -0.070388663 0.104128678 0.174517341 2 1: GGA C09 0 1 Ex -0.869608090 -0.736129190 0.133478900 2 1: GGA C09 0 2 Ex -0.832570026 -0.966048929 0.133478903 2 1: GGA C09 0 3 Ex -0.073808534 0.079226472 0.153035006 2 1: GGA C09 0 4 Ex 0.144564932 0.239796815 0.095231883 2 1: GGA BH 0 1 Ex -0.698903875 -0.499405423 0.199498451 2 1: GGA BH 0 2 Ex -0.677881686 -0.877380141 0.199498455 2 1: GGA BH 0 3 Ex -0.041892496 0.188537731 0.230430226 2 1: GGA BH 0 4 Ex 0.082052649 0.225256374 0.143203724 2 1: 1: iSpin dens gradDens 1: 1 2.075728085 -19.565466567 -0.401535668 -0.063280665 1: 2 2.046411757 18.378648757 -14.586049524 -2.494811910 1: 3 -1.491726952 -17.551629824 -6.598121944 9.531584344 1: 4 1.168542264 -4.474740404 -18.349048249 9.540333725 1: GGA PW91 0 1 Ex -1.270675472 -1.206372957 0.064302515 2 1: GGA PW91 0 1 Ec -0.132625784 -0.132629922 0.000004139 2 1: GGA PW91 0 2 Ex -1.260732667 -1.325035183 0.064302516 2 1: GGA PW91 0 2 Ec -0.133753156 -0.133757365 0.000004209 2 1: GGA PW91 0 3 Ex 0.505927932 0.482621691 0.023306241 2 1: GGA PW91 0 3 Ec -0.057365006 -0.057368580 0.000003574 2 1: GGA PW91 0 4 Ex -0.396317952 -0.426876643 0.030558691 2 1: GGA PW91 0 4 Ec 0.044936799 0.044939598 0.000002799 2 1: GGA PBE 0 1 Ex -1.561382500 -1.482035080 0.079347419 2 1: GGA PBE 0 2 Ex -1.555955003 -1.635302424 0.079347421 2 1: GGA PBE 0 3 Ex 0.276171817 0.266588449 0.009583367 2 1: GGA PBE 0 4 Ex -0.216338814 -0.229568007 0.013229193 2 1: GGA RPBE 0 1 Ex -1.571111203 -1.489869739 0.081241464 2 1: GGA RPBE 0 2 Ex -1.565874783 -1.647116247 0.081241465 2 1: GGA RPBE 0 3 Ex 0.266449096 0.256089057 0.010360039 2 1: GGA RPBE 0 4 Ex -0.208722535 -0.222966963 0.014244428 2 1: GGA revPBE 0 1 Ex -1.694603776 -1.612351829 0.082251947 2 1: GGA revPBE 0 2 Ex -1.691281303 -1.773533250 0.082251947 2 1: GGA revPBE 0 3 Ex 0.169060126 0.159835486 0.009224640 2 1: GGA revPBE 0 4 Ex -0.132433018 -0.145240704 0.012807686 2 1: GGA LYP 0 1 Ex -1.456428199 -1.250602578 0.205825621 2 1: GGA LYP 0 1 Ec -0.139434753 -0.114709769 0.024724985 2 1: GGA LYP 0 2 Ex -1.449325151 -1.655150772 0.205825621 2 1: GGA LYP 0 2 Ec -0.141588841 -0.166313825 0.024724985 2 1: GGA LYP 0 3 Ex 0.361430242 0.420298212 0.058867970 2 1: GGA LYP 0 3 Ec -0.109608214 -0.124514999 0.014906785 2 1: GGA LYP 0 4 Ex -0.283125885 -0.210558624 0.072567261 2 1: GGA LYP 0 4 Ec 0.085861444 0.066521728 0.019339716 2 1: GGA WC 0 1 Ex -1.560643867 -1.487994085 0.072649782 2 1: GGA WC 0 2 Ex -1.555103159 -1.627752942 0.072649783 2 1: GGA WC 0 3 Ex 0.281932390 0.273367813 0.008564577 2 1: GGA WC 0 4 Ex -0.220851352 -0.232695972 0.011844620 2 1: GGA PBEJsJrLO 0 1 Ex -1.563677762 -1.507282920 0.056394842 2 1: GGA PBEJsJrLO 0 2 Ex -1.558066644 -1.614461488 0.056394843 2 1: GGA PBEJsJrLO 0 3 Ex 0.285515169 0.279090423 0.006424745 2 1: GGA PBEJsJrLO 0 4 Ex -0.223657916 -0.232566989 0.008909073 2 1: GGA PBEJsJrHEG 0 1 Ex -1.487258177 -1.432575319 0.054682858 2 1: GGA PBEJsJrHEG 0 2 Ex -1.480438514 -1.535121373 0.054682859 2 1: GGA PBEJsJrHEG 0 3 Ex 0.347010554 0.340403253 0.006607302 2 1: GGA PBEJsJrHEG 0 4 Ex -0.271830242 -0.280950885 0.009120643 2 1: GGA PBEGcGxLO 0 1 Ex -1.563288376 -1.516464847 0.046823529 2 1: GGA PBEGcGxLO 0 2 Ex -1.557577244 -1.604400773 0.046823530 2 1: GGA PBEGcGxLO 0 3 Ex 0.290604273 0.285564954 0.005039319 2 1: GGA PBEGcGxLO 0 4 Ex -0.227644459 -0.234664873 0.007020414 2 1: GGA PBEGcGxHEG 0 1 Ex -1.488463997 -1.443100181 0.045363815 2 1: GGA PBEGcGxHEG 0 2 Ex -1.481574703 -1.526938519 0.045363816 2 1: GGA PBEGcGxHEG 0 3 Ex 0.350553599 0.345214576 0.005339024 2 1: GGA PBEGcGxHEG 0 4 Ex -0.274605682 -0.281990380 0.007384699 2 1: GGA PBESOL 0 1 Ex -1.563288376 -1.516464847 0.046823529 2 1: GGA PBESOL 0 2 Ex -1.557577244 -1.604400773 0.046823530 2 1: GGA PBESOL 0 3 Ex 0.290604273 0.285564954 0.005039319 2 1: GGA PBESOL 0 4 Ex -0.227644459 -0.234664873 0.007020414 2 1: GGA AM05 0 1 Ex -1.392736680 -1.309486447 0.083250234 2 1: GGA AM05 0 1 Ec -0.139034961 -0.143068694 0.004033733 2 1: GGA AM05 0 2 Ex -1.383923742 -1.467173974 0.083250233 2 1: GGA AM05 0 2 Ec -0.140370177 -0.136336444 0.004033733 2 1: GGA AM05 0 3 Ex 0.448436040 0.493979190 0.045543150 2 1: GGA AM05 0 3 Ec -0.067940905 -0.067427827 0.000513078 2 1: GGA AM05 0 4 Ex -0.351281757 -0.294186990 0.057094767 2 1: GGA AM05 0 4 Ec 0.053221415 0.053926994 0.000705579 2 1: GGA PW86 0 1 Ex -1.541164740 -1.414077265 0.127087475 2 1: GGA PW86 0 2 Ex -1.535813682 -1.662901159 0.127087477 2 1: GGA PW86 0 3 Ex 0.272282346 0.281786476 0.009504130 2 1: GGA PW86 0 4 Ex -0.213292002 -0.202753503 0.010538500 2 1: GGA B88 0 1 Ex -1.454230910 -1.248539025 0.205691885 2 1: GGA B88 0 2 Ex -1.447155007 -1.652846895 0.205691888 2 1: GGA B88 0 3 Ex 0.360049046 0.418920169 0.058871123 2 1: GGA B88 0 4 Ex -0.282043927 -0.209470975 0.072572952 2 1: GGA C09 0 1 Ex -1.725730108 -1.690025464 0.035704644 2 1: GGA C09 0 2 Ex -1.722451717 -1.758156362 0.035704645 2 1: GGA C09 0 3 Ex 0.166817114 0.162887973 0.003929141 2 1: GGA C09 0 4 Ex -0.130675957 -0.136139675 0.005463718 2 1: GGA BH 0 1 Ex -1.572475249 -1.501445006 0.071030243 2 1: GGA BH 0 2 Ex -1.566821417 -1.637851662 0.071030244 2 1: GGA BH 0 3 Ex 0.287688578 0.303454249 0.015765671 2 1: GGA BH 0 4 Ex -0.225360453 -0.206125473 0.019234980 2 1: 1: iSpin dens gradDens 1: 1 0.057803031 -0.035394774 -0.417449557 0.050127574 1: 2 0.055773551 0.224921444 -0.156663032 0.530263385 1: 3 0.001770392 0.404967634 -0.174981795 -0.038774903 1: 4 0.031641448 -0.479932590 0.012004366 0.111545588 1: GGA PW91 0 1 Ex -0.572655443 -0.542108600 0.030546843 2 1: GGA PW91 0 2 Ex -0.574849560 -0.605396412 0.030546852 2 1: GGA PW91 0 3 Ex 0.001914012 0.012570070 0.010656058 2 1: GGA PW91 0 4 Ex 0.034208292 0.032632440 0.001575852 2 1: GGA PBE 0 1 Ex -0.594957727 -0.586087429 0.008870298 2 1: GGA PBE 0 2 Ex -0.597225773 -0.606096080 0.008870307 2 1: GGA PBE 0 3 Ex 0.001978503 0.082982142 0.081003638 2 1: GGA PBE 0 4 Ex 0.035360922 0.030544170 0.004816752 2 1: GGA RPBE 0 1 Ex -0.584725086 -0.570524187 0.014200899 2 1: GGA RPBE 0 2 Ex -0.589091273 -0.603292182 0.014200909 2 1: GGA RPBE 0 3 Ex 0.003808791 0.118377209 0.114568417 2 1: GGA RPBE 0 4 Ex 0.068072857 0.061207147 0.006865710 2 1: GGA revPBE 0 1 Ex -0.626639076 -0.614000738 0.012638339 2 1: GGA revPBE 0 2 Ex -0.634915070 -0.647553418 0.012638348 2 1: GGA revPBE 0 3 Ex 0.007219464 0.131153205 0.123933742 2 1: GGA revPBE 0 4 Ex 0.129030309 0.121690705 0.007339605 2 1: GGA LYP 0 1 Ex -0.475486773 -0.508548978 0.033062204 2 1: GGA LYP 0 1 Ec -0.367878028 -0.292172905 0.075705123 2 1: GGA LYP 0 2 Ex -0.474782012 -0.441719808 0.033062205 2 1: GGA LYP 0 2 Ec -0.382796704 -0.458501827 0.075705123 2 1: GGA LYP 0 3 Ex -0.000614790 0.293534201 0.294148990 2 1: GGA LYP 0 3 Ec 0.013014129 -0.109958333 0.122972462 2 1: GGA LYP 0 4 Ex -0.010987867 -0.026385697 0.015397830 2 1: GGA LYP 0 4 Ec 0.232595809 0.237048466 0.004452657 2 1: GGA WC 0 1 Ex -0.561091428 -0.551373767 0.009717661 2 1: GGA WC 0 2 Ex -0.565143066 -0.574860736 0.009717669 2 1: GGA WC 0 3 Ex 0.003534399 0.092779348 0.089244949 2 1: GGA WC 0 4 Ex 0.063168754 0.057863711 0.005305043 2 1: GGA PBEJsJrLO 0 1 Ex -0.571421259 -0.563087941 0.008333318 2 1: GGA PBEJsJrLO 0 2 Ex -0.574532557 -0.582865883 0.008333326 2 1: GGA PBEJsJrLO 0 3 Ex 0.002714103 0.083306633 0.080592530 2 1: GGA PBEJsJrLO 0 4 Ex 0.048507973 0.043731443 0.004776529 2 1: GGA PBEJsJrHEG 0 1 Ex -0.553178455 -0.547087252 0.006091203 2 1: GGA PBEJsJrHEG 0 2 Ex -0.552824510 -0.558915721 0.006091211 2 1: GGA PBEJsJrHEG 0 3 Ex -0.000308760 0.055289794 0.055598554 2 1: GGA PBEJsJrHEG 0 4 Ex -0.005518330 -0.008824500 0.003306170 2 1: GGA PBEGcGxLO 0 1 Ex -0.561313320 -0.553585817 0.007727503 2 1: GGA PBEGcGxLO 0 2 Ex -0.564618918 -0.572346430 0.007727511 2 1: GGA PBEGcGxLO 0 3 Ex 0.002883599 0.081318785 0.078435186 2 1: GGA PBEGcGxLO 0 4 Ex 0.051537297 0.046900903 0.004636394 2 1: GGA PBEGcGxHEG 0 1 Ex -0.543739564 -0.537782235 0.005957329 2 1: GGA PBEGcGxHEG 0 2 Ex -0.543757506 -0.549714843 0.005957337 2 1: GGA PBEGcGxHEG 0 3 Ex 0.000015652 0.055895294 0.055879642 2 1: GGA PBEGcGxHEG 0 4 Ex 0.000279735 -0.003037869 0.003317604 2 1: GGA PBESOL 0 1 Ex -0.561313320 -0.553585817 0.007727503 2 1: GGA PBESOL 0 2 Ex -0.564618918 -0.572346430 0.007727511 2 1: GGA PBESOL 0 3 Ex 0.002883599 0.081318785 0.078435186 2 1: GGA PBESOL 0 4 Ex 0.051537297 0.046900903 0.004636394 2 1: GGA AM05 0 1 Ex -0.422685231 -0.445743637 0.023058406 2 1: GGA AM05 0 1 Ec -0.055842547 -0.055920354 0.000077807 2 1: GGA AM05 0 2 Ex -0.420224442 -0.397166035 0.023058406 2 1: GGA AM05 0 2 Ec -0.056980296 -0.056902489 0.000077807 2 1: GGA AM05 0 3 Ex -0.002146640 0.186924653 0.189071293 2 1: GGA AM05 0 3 Ec 0.000992502 0.000324366 0.000668136 2 1: GGA AM05 0 4 Ex -0.038365959 -0.048205335 0.009839376 2 1: GGA AM05 0 4 Ec 0.017738547 0.017778425 0.000039879 2 1: GGA PW86 0 1 Ex -0.577837992 -0.584459885 0.006621893 2 1: GGA PW86 0 2 Ex -0.577638896 -0.571017011 0.006621884 2 1: GGA PW86 0 3 Ex -0.000173680 0.136526983 0.136700663 2 1: GGA PW86 0 4 Ex -0.003104099 -0.010540360 0.007436261 2 1: GGA B88 0 1 Ex -0.475413529 -0.508474978 0.033061448 2 1: GGA B88 0 2 Ex -0.474710141 -0.441648701 0.033061440 2 1: GGA B88 0 3 Ex -0.000613592 0.293515297 0.294128889 2 1: GGA B88 0 4 Ex -0.010966466 -0.026363187 0.015396722 2 1: GGA C09 0 1 Ex -0.576788378 -0.567133553 0.009654825 2 1: GGA C09 0 2 Ex -0.586650773 -0.596305607 0.009654833 2 1: GGA C09 0 3 Ex 0.008603342 0.126056252 0.117452910 2 1: GGA C09 0 4 Ex 0.153763764 0.146882453 0.006881311 2 1: GGA BH 0 1 Ex -0.478033466 -0.476802518 0.001230949 2 1: GGA BH 0 2 Ex -0.484692591 -0.485923548 0.001230957 2 1: GGA BH 0 3 Ex 0.005809007 0.198044617 0.192235609 2 1: GGA BH 0 4 Ex 0.103821839 0.093026463 0.010795376 2 1: 1: iSpin dens gradDens 1: 1 0.141101804 -0.704324655 -0.697754748 -1.828734018 1: 2 0.281278484 -0.188044456 -1.773525548 -2.038409895 1: 3 -0.027660812 0.951708977 1.479485973 -0.125782549 1: 4 0.033508171 0.983860416 -0.763431919 1.079875999 1: GGA PW91 0 1 Ex -1.282748097 -1.286847007 0.004098910 2 1: GGA PW91 0 2 Ex -0.837131210 -0.833032334 0.004098876 2 1: GGA PW91 0 3 Ex -0.087932779 0.095652964 0.183585744 2 1: GGA PW91 0 4 Ex 0.106521333 0.249496841 0.142975508 2 1: GGA PBE 0 1 Ex -0.934200352 -0.980242892 0.046042540 2 1: GGA PBE 0 2 Ex -0.836207464 -0.790164959 0.046042506 2 1: GGA PBE 0 3 Ex -0.019336760 0.115116369 0.134453129 2 1: GGA PBE 0 4 Ex 0.023424456 0.038108644 0.014684188 2 1: GGA RPBE 0 1 Ex -1.090962441 -1.142209097 0.051246656 2 1: GGA RPBE 0 2 Ex -0.787226895 -0.735980277 0.051246619 2 1: GGA RPBE 0 3 Ex -0.059935589 0.150199743 0.210135332 2 1: GGA RPBE 0 4 Ex 0.072605676 0.138879776 0.066274100 2 1: GGA revPBE 0 1 Ex -0.987125947 -1.062513658 0.075387711 2 1: GGA revPBE 0 2 Ex -0.760388759 -0.685001086 0.075387673 2 1: GGA revPBE 0 3 Ex -0.044741642 0.149338961 0.194080602 2 1: GGA revPBE 0 4 Ex 0.054199803 0.056725474 0.002525670 2 1: GGA LYP 0 1 Ex -0.626231462 -0.754516952 0.128285489 2 1: GGA LYP 0 1 Ec -0.467106048 -0.446864498 0.020241550 2 1: GGA LYP 0 2 Ex -0.716882256 -0.588596767 0.128285489 2 1: GGA LYP 0 2 Ec -0.109460549 -0.129702099 0.020241550 2 1: GGA LYP 0 3 Ex 0.017887958 0.160630877 0.142742919 2 1: GGA LYP 0 3 Ec -0.070573543 0.062053322 0.132626865 2 1: GGA LYP 0 4 Ex -0.021669384 -0.172167957 0.150498573 2 1: GGA LYP 0 4 Ec 0.085492441 0.237314022 0.151821581 2 1: GGA WC 0 1 Ex -0.912652086 -0.962270607 0.049618521 2 1: GGA WC 0 2 Ex -0.757139784 -0.707521296 0.049618488 2 1: GGA WC 0 3 Ex -0.030686963 0.114220263 0.144907226 2 1: GGA WC 0 4 Ex 0.037174035 0.053008215 0.015834180 2 1: GGA PBEJsJrLO 0 1 Ex -0.875592284 -0.924048708 0.048456423 2 1: GGA PBEJsJrLO 0 2 Ex -0.784621491 -0.736165101 0.048456391 2 1: GGA PBEJsJrLO 0 3 Ex -0.017951103 0.109575590 0.127526693 2 1: GGA PBEJsJrLO 0 4 Ex 0.021745877 0.025663258 0.003917380 2 1: GGA PBEJsJrHEG 0 1 Ex -0.842775352 -0.874361020 0.031585668 2 1: GGA PBEJsJrHEG 0 2 Ex -0.828313140 -0.796727502 0.031585637 2 1: GGA PBEJsJrHEG 0 3 Ex -0.002853802 0.089471338 0.092325141 2 1: GGA PBEJsJrHEG 0 4 Ex 0.003457082 0.013603974 0.010146892 2 1: GGA PBEGcGxLO 0 1 Ex -0.840778945 -0.889758086 0.048979141 2 1: GGA PBEGcGxLO 0 2 Ex -0.765485994 -0.716506884 0.048979109 2 1: GGA PBEGcGxLO 0 3 Ex -0.014857423 0.105007968 0.119865391 2 1: GGA PBEGcGxLO 0 4 Ex 0.017998208 0.014497865 0.003500343 2 1: GGA PBEGcGxHEG 0 1 Ex -0.821408346 -0.854071884 0.032663538 2 1: GGA PBEGcGxHEG 0 2 Ex -0.807007858 -0.774344350 0.032663508 2 1: GGA PBEGcGxHEG 0 3 Ex -0.002841622 0.087759567 0.090601190 2 1: GGA PBEGcGxHEG 0 4 Ex 0.003442327 0.009911549 0.006469222 2 1: GGA PBESOL 0 1 Ex -0.840778945 -0.889758086 0.048979141 2 1: GGA PBESOL 0 2 Ex -0.765485994 -0.716506884 0.048979109 2 1: GGA PBESOL 0 3 Ex -0.014857423 0.105007968 0.119865391 2 1: GGA PBESOL 0 4 Ex 0.017998208 0.014497865 0.003500343 2 1: GGA AM05 0 1 Ex -0.542280781 -0.624956156 0.082675375 2 1: GGA AM05 0 1 Ec -0.074255176 -0.073956102 0.000299074 2 1: GGA AM05 0 2 Ex -0.676265681 -0.593590306 0.082675375 2 1: GGA AM05 0 2 Ec -0.052142864 -0.052441937 0.000299074 2 1: GGA AM05 0 3 Ex 0.026438999 0.106942389 0.080503390 2 1: GGA AM05 0 3 Ec -0.004363383 -0.005392060 0.001028678 2 1: GGA AM05 0 4 Ex -0.032028073 -0.138503315 0.106475242 2 1: GGA AM05 0 4 Ec 0.005285780 0.005062179 0.000223602 2 1: GGA PW86 0 1 Ex -0.815120144 -0.882755694 0.067635550 2 1: GGA PW86 0 2 Ex -0.857420681 -0.789785167 0.067635514 2 1: GGA PW86 0 3 Ex 0.008347089 0.119267513 0.110920424 2 1: GGA PW86 0 4 Ex -0.010111622 -0.060019196 0.049907574 2 1: GGA B88 0 1 Ex -0.626043174 -0.754306433 0.128263259 2 1: GGA B88 0 2 Ex -0.716579449 -0.588316226 0.128263222 2 1: GGA B88 0 3 Ex 0.017865360 0.160569202 0.142703842 2 1: GGA B88 0 4 Ex -0.021642009 -0.172126252 0.150484243 2 1: GGA C09 0 1 Ex -0.811889705 -0.899275960 0.087386255 2 1: GGA C09 0 2 Ex -0.656061621 -0.568675399 0.087386222 2 1: GGA C09 0 3 Ex -0.030749276 0.122651509 0.153400785 2 1: GGA C09 0 4 Ex 0.037249520 -0.018902890 0.056152410 2 1: GGA BH 0 1 Ex -0.816503591 -0.907222113 0.090718521 2 1: GGA BH 0 2 Ex -0.580816426 -0.490097938 0.090718487 2 1: GGA BH 0 3 Ex -0.046507725 0.168531273 0.215038998 2 1: GGA BH 0 4 Ex 0.056339227 0.044098796 0.012240431 2 1: 1: iSpin dens gradDens 1: 1 0.387425270 0.438032966 -1.113701722 -0.945659224 1: 2 0.244725578 1.506443945 2.464512422 0.067211241 1: 3 -0.186600330 -1.660576312 0.127754353 -1.921838796 1: 4 -0.004453539 1.258312163 -2.191862754 -2.916172402 1: GGA PW91 0 1 Ex -1.094986834 -1.003655706 0.091331128 2 1: GGA PW91 0 2 Ex -1.287379610 -1.378710750 0.091331140 2 1: GGA PW91 0 3 Ex -0.251581170 -0.215808868 0.035772302 2 1: GGA PW91 0 4 Ex -0.006004419 -0.041629739 0.035625320 2 1: GGA PBE 0 1 Ex -0.925102872 -0.816971067 0.108131804 2 1: GGA PBE 0 2 Ex -0.942065110 -1.050196926 0.108131816 2 1: GGA PBE 0 3 Ex -0.022180561 0.018620793 0.040801354 2 1: GGA PBE 0 4 Ex -0.000529377 0.022293855 0.022823232 2 1: GGA RPBE 0 1 Ex -0.951896190 -0.828093949 0.123802241 2 1: GGA RPBE 0 2 Ex -1.025163184 -1.148965437 0.123802253 2 1: GGA RPBE 0 3 Ex -0.095807110 -0.048897457 0.046909653 2 1: GGA RPBE 0 4 Ex -0.002286602 0.015657976 0.017944578 2 1: GGA revPBE 0 1 Ex -0.947226026 -0.824666247 0.122559778 2 1: GGA revPBE 0 2 Ex -1.007954135 -1.130513925 0.122559791 2 1: GGA revPBE 0 3 Ex -0.079410719 -0.033341765 0.046068954 2 1: GGA revPBE 0 4 Ex -0.001895274 0.031368628 0.033263902 2 1: GGA LYP 0 1 Ex -0.824299011 -0.701756707 0.122542304 2 1: GGA LYP 0 1 Ec -0.078245539 -0.031046095 0.047199443 2 1: GGA LYP 0 2 Ex -0.719727096 -0.842269400 0.122542303 2 1: GGA LYP 0 2 Ec -0.122366862 -0.169566306 0.047199443 2 1: GGA LYP 0 3 Ex 0.136742788 0.181412474 0.044669686 2 1: GGA LYP 0 3 Ec -0.057694964 -0.039067770 0.018627194 2 1: GGA LYP 0 4 Ex 0.003263603 0.094875332 0.091611729 2 1: GGA LYP 0 4 Ec -0.001376990 -0.025664973 0.024287983 2 1: GGA WC 0 1 Ex -0.946961696 -0.867716528 0.079245168 2 1: GGA WC 0 2 Ex -0.947966270 -1.027211450 0.079245180 2 1: GGA WC 0 3 Ex -0.001313625 0.028537283 0.029850908 2 1: GGA WC 0 4 Ex -0.000031352 0.018817466 0.018848818 2 1: GGA PBEJsJrLO 0 1 Ex -0.920759799 -0.837671690 0.083088109 2 1: GGA PBEJsJrLO 0 2 Ex -0.915132243 -0.998220363 0.083088120 2 1: GGA PBEJsJrLO 0 3 Ex 0.007358837 0.038613761 0.031254924 2 1: GGA PBEJsJrLO 0 4 Ex 0.000175631 0.021764599 0.021588967 2 1: GGA PBEJsJrHEG 0 1 Ex -0.907686899 -0.833241767 0.074445132 2 1: GGA PBEJsJrHEG 0 2 Ex -0.875935372 -0.950380515 0.074445143 2 1: GGA PBEJsJrHEG 0 3 Ex 0.041519678 0.069610767 0.028091089 2 1: GGA PBEJsJrHEG 0 4 Ex 0.000990939 0.016673923 0.015682984 2 1: GGA PBEGcGxLO 0 1 Ex -0.916989280 -0.845692589 0.071296691 2 1: GGA PBEGcGxLO 0 2 Ex -0.897408251 -0.968704953 0.071296703 2 1: GGA PBEGcGxLO 0 3 Ex 0.025605006 0.052356780 0.026751774 2 1: GGA PBEGcGxLO 0 4 Ex 0.000611108 0.021969575 0.021358468 2 1: GGA PBEGcGxHEG 0 1 Ex -0.906283273 -0.841627099 0.064656175 2 1: GGA PBEGcGxHEG 0 2 Ex -0.866418285 -0.931074471 0.064656186 2 1: GGA PBEGcGxHEG 0 3 Ex 0.052129195 0.076490609 0.024361414 2 1: GGA PBEGcGxHEG 0 4 Ex 0.001244153 0.016369816 0.015125663 2 1: GGA PBESOL 0 1 Ex -0.916989280 -0.845692589 0.071296691 2 1: GGA PBESOL 0 2 Ex -0.897408251 -0.968704953 0.071296703 2 1: GGA PBESOL 0 3 Ex 0.025605006 0.052356780 0.026751774 2 1: GGA PBESOL 0 4 Ex 0.000611108 0.021969575 0.021358468 2 1: GGA AM05 0 1 Ex -0.817002719 -0.774664709 0.042338010 2 1: GGA AM05 0 1 Ec -0.068271117 -0.071719978 0.003448861 2 1: GGA AM05 0 2 Ex -0.665975106 -0.708313117 0.042338011 2 1: GGA AM05 0 2 Ec -0.085751434 -0.082302573 0.003448861 2 1: GGA AM05 0 3 Ex 0.197490282 0.212341487 0.014851205 2 1: GGA AM05 0 3 Ec -0.022858023 -0.024164269 0.001306246 2 1: GGA AM05 0 4 Ex 0.004713447 0.060752206 0.056038759 2 1: GGA AM05 0 4 Ec -0.000545546 -0.001068694 0.000523148 2 1: GGA PW86 0 1 Ex -0.867165554 -0.730590504 0.136575050 2 1: GGA PW86 0 2 Ex -0.840730628 -0.977305690 0.136575062 2 1: GGA PW86 0 3 Ex 0.034567461 0.085591517 0.051024055 2 1: GGA PW86 0 4 Ex 0.000825012 0.051011171 0.050186159 2 1: GGA B88 0 1 Ex -0.823894653 -0.701389689 0.122504963 2 1: GGA B88 0 2 Ex -0.719444144 -0.841949119 0.122504975 2 1: GGA B88 0 3 Ex 0.136584032 0.181239809 0.044655778 2 1: GGA B88 0 4 Ex 0.003259814 0.094856679 0.091596866 2 1: GGA C09 0 1 Ex -0.969102772 -0.905476469 0.063626303 2 1: GGA C09 0 2 Ex -1.002880243 -1.066506557 0.063626314 2 1: GGA C09 0 3 Ex -0.044168891 -0.020532345 0.023636546 2 1: GGA C09 0 4 Ex -0.001054167 0.027943496 0.028997663 2 1: GGA BH 0 1 Ex -0.903944720 -0.834080547 0.069864173 2 1: GGA BH 0 2 Ex -0.870979289 -0.940843473 0.069864184 2 1: GGA BH 0 3 Ex 0.043107033 0.068883148 0.025776115 2 1: GGA BH 0 4 Ex 0.001028824 0.040316444 0.039287620 2 1: 1: iSpin dens gradDens 1: 1 0.842644238 -6.875694341 -3.537600347 1.262617629 1: 2 0.965692303 0.597409386 2.058491609 -5.438950832 1: 3 -0.009043860 7.873031440 -0.659167610 -5.763176264 1: 4 0.340962834 -7.929855895 8.075996085 -6.611140850 1: GGA PW91 0 1 Ex -1.304322761 -1.369162813 0.064840052 2 1: GGA PW91 0 2 Ex -1.281433304 -1.216593238 0.064840066 2 1: GGA PW91 0 3 Ex -0.001682343 0.092948683 0.094631025 2 1: GGA PW91 0 4 Ex 0.063426060 0.054236223 0.009189837 2 1: GGA PBE 0 1 Ex -1.271512500 -1.334738663 0.063226162 2 1: GGA PBE 0 2 Ex -1.261783112 -1.198556935 0.063226177 2 1: GGA PBE 0 3 Ex -0.000715096 0.093445845 0.094160941 2 1: GGA PBE 0 4 Ex 0.026959871 0.018048779 0.008911092 2 1: GGA RPBE 0 1 Ex -1.332838794 -1.422903145 0.090064351 2 1: GGA RPBE 0 2 Ex -1.267266661 -1.177202295 0.090064367 2 1: GGA RPBE 0 3 Ex -0.004819459 0.122533426 0.127352885 2 1: GGA RPBE 0 4 Ex 0.181698592 0.168825160 0.012873431 2 1: GGA revPBE 0 1 Ex -1.193757876 -1.277640138 0.083882261 2 1: GGA revPBE 0 2 Ex -1.175093968 -1.091211692 0.083882276 2 1: GGA revPBE 0 3 Ex -0.001371771 0.130216703 0.131588474 2 1: GGA revPBE 0 4 Ex 0.051717180 0.040071605 0.011645576 2 1: GGA LYP 0 1 Ex -1.032433998 -1.103025668 0.070591670 2 1: GGA LYP 0 1 Ec 0.003845655 -0.019969190 0.023814845 2 1: GGA LYP 0 2 Ex -1.076909875 -1.006318205 0.070591670 2 1: GGA LYP 0 2 Ec -0.020361861 0.003452984 0.023814845 2 1: GGA LYP 0 3 Ex 0.003268914 0.131050222 0.127781307 2 1: GGA LYP 0 3 Ec 0.001779218 0.022007826 0.020228608 2 1: GGA LYP 0 4 Ex -0.123241443 -0.132589817 0.009348374 2 1: GGA LYP 0 4 Ec -0.067078367 -0.070839013 0.003760646 2 1: GGA WC 0 1 Ex -1.195210398 -1.248638198 0.053427800 2 1: GGA WC 0 2 Ex -1.203508761 -1.150080947 0.053427814 2 1: GGA WC 0 3 Ex 0.000609918 0.085880093 0.085270175 2 1: GGA WC 0 4 Ex -0.022994539 -0.030373418 0.007378879 2 1: GGA PBEJsJrLO 0 1 Ex -1.190705518 -1.246446165 0.055740647 2 1: GGA PBEJsJrLO 0 2 Ex -1.195467419 -1.139726758 0.055740661 2 1: GGA PBEJsJrLO 0 3 Ex 0.000349993 0.087036297 0.086686304 2 1: GGA PBEJsJrLO 0 4 Ex -0.013195097 -0.020953748 0.007758651 2 1: GGA PBEJsJrHEG 0 1 Ex -1.234138684 -1.277592355 0.043453671 2 1: GGA PBEJsJrHEG 0 2 Ex -1.244891579 -1.201437895 0.043453685 2 1: GGA PBEJsJrHEG 0 3 Ex 0.000790323 0.065477520 0.064687198 2 1: GGA PBEJsJrHEG 0 4 Ex -0.029795981 -0.035921060 0.006125079 2 1: GGA PBEGcGxLO 0 1 Ex -1.154010013 -1.204700833 0.050690820 2 1: GGA PBEGcGxLO 0 2 Ex -1.168280903 -1.117590069 0.050690834 2 1: GGA PBEGcGxLO 0 3 Ex 0.001048890 0.082123101 0.081074210 2 1: GGA PBEGcGxLO 0 4 Ex -0.039544247 -0.046540555 0.006996308 2 1: GGA PBEGcGxHEG 0 1 Ex -1.202295745 -1.243192404 0.040896659 2 1: GGA PBEGcGxHEG 0 2 Ex -1.218034293 -1.177137620 0.040896673 2 1: GGA PBEGcGxHEG 0 3 Ex 0.001156761 0.063412681 0.062255920 2 1: GGA PBEGcGxHEG 0 4 Ex -0.043611086 -0.049339261 0.005728175 2 1: GGA PBESOL 0 1 Ex -1.154010013 -1.204700833 0.050690820 2 1: GGA PBESOL 0 2 Ex -1.168280903 -1.117590069 0.050690834 2 1: GGA PBESOL 0 3 Ex 0.001048890 0.082123101 0.081074210 2 1: GGA PBESOL 0 4 Ex -0.039544247 -0.046540555 0.006996308 2 1: GGA AM05 0 1 Ex -0.965185291 -1.002404029 0.037218737 2 1: GGA AM05 0 1 Ec -0.078227595 -0.077684459 0.000543136 2 1: GGA AM05 0 2 Ex -1.023600536 -0.986381799 0.037218737 2 1: GGA AM05 0 2 Ec -0.073118779 -0.073661915 0.000543136 2 1: GGA AM05 0 3 Ex 0.004293438 0.076561227 0.072267789 2 1: GGA AM05 0 3 Ec -0.000375491 -0.001119517 0.000744026 2 1: GGA AM05 0 4 Ex -0.161867052 -0.166666012 0.004798960 2 1: GGA AM05 0 4 Ec 0.014156388 0.014234658 0.000078270 2 1: GGA PW86 0 1 Ex -1.246623097 -1.304164167 0.057541070 2 1: GGA PW86 0 2 Ex -1.268154072 -1.210612987 0.057541085 2 1: GGA PW86 0 3 Ex 0.001582496 0.094571076 0.092988580 2 1: GGA PW86 0 4 Ex -0.059661743 -0.067578102 0.007916359 2 1: GGA B88 0 1 Ex -1.031509566 -1.102056414 0.070546848 2 1: GGA B88 0 2 Ex -1.075875340 -1.005328477 0.070546863 2 1: GGA B88 0 3 Ex 0.003260822 0.130971417 0.127710595 2 1: GGA B88 0 4 Ex -0.122936351 -0.132278516 0.009342165 2 1: GGA C09 0 1 Ex -0.928118103 -0.984066915 0.055948812 2 1: GGA C09 0 2 Ex -0.986045431 -0.930096606 0.055948825 2 1: GGA C09 0 3 Ex 0.004257577 0.112444364 0.108186786 2 1: GGA C09 0 4 Ex -0.160515047 -0.167740970 0.007225923 2 1: GGA BH 0 1 Ex -1.118338015 -1.190130952 0.071792937 2 1: GGA BH 0 2 Ex -1.094510288 -1.022717337 0.071792951 2 1: GGA BH 0 3 Ex -0.001751304 0.111257017 0.113008321 2 1: GGA BH 0 4 Ex 0.066025983 0.056069001 0.009956982 2 1: 1: iSpin dens gradDens 1: 1 0.189602109 0.312866324 1.549857926 -0.352544521 1: 2 0.206011495 0.233428951 0.801977241 0.609783353 1: 3 -0.033015122 -0.265474264 -0.753319560 -0.913559175 1: 4 -0.063827829 -1.575045342 0.586482526 -1.328009843 1: GGA PW91 0 1 Ex -1.087148009 -1.127133194 0.039985185 2 1: GGA PW91 0 2 Ex -1.024903406 -0.984918236 0.039985170 2 1: GGA PW91 0 3 Ex -0.125234012 -0.042138951 0.083095061 2 1: GGA PW91 0 4 Ex -0.242113752 -0.279955055 0.037841303 2 1: GGA PBE 0 1 Ex -0.883048316 -0.886042076 0.002993760 2 1: GGA PBE 0 2 Ex -0.868614922 -0.865621178 0.002993744 2 1: GGA PBE 0 3 Ex -0.029039494 -0.025780315 0.003259180 2 1: GGA PBE 0 4 Ex -0.056141785 -0.057442786 0.001301001 2 1: GGA RPBE 0 1 Ex -0.950922819 -0.967448027 0.016525208 2 1: GGA RPBE 0 2 Ex -0.910149505 -0.893624314 0.016525191 2 1: GGA RPBE 0 3 Ex -0.082034513 -0.050956381 0.031078132 2 1: GGA RPBE 0 4 Ex -0.158596563 -0.172547607 0.013951045 2 1: GGA revPBE 0 1 Ex -0.882779123 -0.882134671 0.000644453 2 1: GGA revPBE 0 2 Ex -0.850930589 -0.851575058 0.000644470 2 1: GGA revPBE 0 3 Ex -0.064078163 -0.070313264 0.006235101 2 1: GGA revPBE 0 4 Ex -0.123881717 -0.120739445 0.003142272 2 1: GGA LYP 0 1 Ex -0.655157397 -0.611503938 0.043653460 2 1: GGA LYP 0 1 Ec -0.099147912 -0.141401045 0.042253134 2 1: GGA LYP 0 2 Ex -0.665350446 -0.709003905 0.043653460 2 1: GGA LYP 0 2 Ec -0.098220460 -0.055967326 0.042253134 2 1: GGA LYP 0 3 Ex 0.020508065 -0.078805708 0.099313773 2 1: GGA LYP 0 3 Ec -0.001866001 0.087624859 0.089490860 2 1: GGA LYP 0 4 Ex 0.039648051 0.085406980 0.045758929 2 1: GGA LYP 0 4 Ec -0.003607522 -0.044465526 0.040858004 2 1: GGA WC 0 1 Ex -0.835723934 -0.839237494 0.003513560 2 1: GGA WC 0 2 Ex -0.813091422 -0.809577877 0.003513545 2 1: GGA WC 0 3 Ex -0.045535839 -0.041464771 0.004071068 2 1: GGA WC 0 4 Ex -0.088034014 -0.089688149 0.001654134 2 1: GGA PBEJsJrLO 0 1 Ex -0.827647515 -0.827829578 0.000182063 2 1: GGA PBEJsJrLO 0 2 Ex -0.813846207 -0.813664159 0.000182049 2 1: GGA PBEJsJrLO 0 3 Ex -0.027767759 -0.030531955 0.002764197 2 1: GGA PBEJsJrLO 0 4 Ex -0.053683150 -0.052229968 0.001453181 2 1: GGA PBEJsJrHEG 0 1 Ex -0.826469000 -0.828541452 0.002072452 2 1: GGA PBEJsJrHEG 0 2 Ex -0.822995631 -0.820923192 0.002072438 2 1: GGA PBEJsJrHEG 0 3 Ex -0.006988300 -0.004713432 0.002274868 2 1: GGA PBEJsJrHEG 0 4 Ex -0.013510416 -0.014420707 0.000910291 2 1: GGA PBEGcGxLO 0 1 Ex -0.799557710 -0.797796312 0.001761398 2 1: GGA PBEGcGxLO 0 2 Ex -0.787661753 -0.789423166 0.001761413 2 1: GGA PBEGcGxLO 0 3 Ex -0.023934258 -0.030784634 0.006850376 2 1: GGA PBEGcGxLO 0 4 Ex -0.046271878 -0.042954930 0.003316948 2 1: GGA PBEGcGxHEG 0 1 Ex -0.805229369 -0.806341797 0.001112428 2 1: GGA PBEGcGxHEG 0 2 Ex -0.801657253 -0.800544839 0.001112414 2 1: GGA PBEGcGxHEG 0 3 Ex -0.007186975 -0.006985762 0.000201213 2 1: GGA PBEGcGxHEG 0 4 Ex -0.013894512 -0.013855604 0.000038907 2 1: GGA PBESOL 0 1 Ex -0.799557710 -0.797796312 0.001761398 2 1: GGA PBESOL 0 2 Ex -0.787661753 -0.789423166 0.001761413 2 1: GGA PBESOL 0 3 Ex -0.023934258 -0.030784634 0.006850376 2 1: GGA PBESOL 0 4 Ex -0.046271878 -0.042954930 0.003316948 2 1: GGA AM05 0 1 Ex -0.589396566 -0.558751521 0.030645045 2 1: GGA AM05 0 1 Ec -0.063659891 -0.063607577 0.000052314 2 1: GGA AM05 0 2 Ex -0.605282648 -0.635927694 0.030645045 2 1: GGA AM05 0 2 Ec -0.060950363 -0.061002677 0.000052314 2 1: GGA AM05 0 3 Ex 0.031962254 -0.037283094 0.069245348 2 1: GGA AM05 0 3 Ec -0.005451476 -0.005541146 0.000089670 2 1: GGA AM05 0 4 Ex 0.061792329 0.093670437 0.031878108 2 1: GGA AM05 0 4 Ec -0.010539289 -0.010499631 0.000039657 2 1: GGA PW86 0 1 Ex -0.822706843 -0.807653625 0.015053218 2 1: GGA PW86 0 2 Ex -0.826614868 -0.841668103 0.015053235 2 1: GGA PW86 0 3 Ex 0.007862812 -0.027890928 0.035753740 2 1: GGA PW86 0 4 Ex 0.015201101 0.031759809 0.016558708 2 1: GGA B88 0 1 Ex -0.654932054 -0.611283055 0.043649000 2 1: GGA B88 0 2 Ex -0.665112161 -0.708761178 0.043649017 2 1: GGA B88 0 3 Ex 0.020482026 -0.078821085 0.099303112 2 1: GGA B88 0 4 Ex 0.039597711 0.085351691 0.045753980 2 1: GGA C09 0 1 Ex -0.742382419 -0.726840462 0.015541957 2 1: GGA C09 0 2 Ex -0.717585244 -0.733127216 0.015541972 2 1: GGA C09 0 3 Ex -0.049891068 -0.087909791 0.038018723 2 1: GGA C09 0 4 Ex -0.096453938 -0.078786484 0.017667455 2 1: GGA BH 0 1 Ex -0.706203724 -0.700916784 0.005286940 2 1: GGA BH 0 2 Ex -0.673717664 -0.679004620 0.005286956 2 1: GGA BH 0 3 Ex -0.065360842 -0.082339421 0.016978579 2 1: GGA BH 0 4 Ex -0.126361508 -0.118258905 0.008102602 2 1: 1: iSpin dens gradDens 1: 1 0.032236443 0.065513937 0.335863905 0.027354721 1: 2 0.037030003 0.318179013 -0.045214335 0.159658225 1: 3 -0.009235817 0.015066711 -0.108239986 0.195056247 1: 4 0.012049304 -0.084911273 -0.339757330 0.292743296 1: GGA PW91 0 1 Ex -0.514030375 -0.394535202 0.119495172 2 1: GGA PW91 0 2 Ex -0.493585253 -0.613080424 0.119495171 2 1: GGA PW91 0 3 Ex -0.039391892 -0.210753238 0.171361346 2 1: GGA PW91 0 4 Ex 0.051391756 -0.056187788 0.107579544 2 1: GGA PBE 0 1 Ex -0.525228043 -0.395316470 0.129911573 2 1: GGA PBE 0 2 Ex -0.505840845 -0.635752413 0.129911568 2 1: GGA PBE 0 3 Ex -0.037353575 -0.277982323 0.240628748 2 1: GGA PBE 0 4 Ex 0.048732512 -0.109868679 0.158601191 2 1: GGA RPBE 0 1 Ex -0.521341110 -0.331549723 0.189791387 2 1: GGA RPBE 0 2 Ex -0.492290914 -0.682082296 0.189791381 2 1: GGA RPBE 0 3 Ex -0.055971403 -0.404664745 0.348693341 2 1: GGA RPBE 0 4 Ex 0.073021848 -0.156500131 0.229521978 2 1: GGA revPBE 0 1 Ex -0.572772910 -0.381829379 0.190943531 2 1: GGA revPBE 0 2 Ex -0.527763379 -0.718706903 0.190943524 2 1: GGA revPBE 0 3 Ex -0.086720470 -0.442063074 0.355342604 2 1: GGA revPBE 0 4 Ex 0.113137934 -0.121251543 0.234389477 2 1: GGA LYP 0 1 Ex -0.413850877 -0.186619021 0.227231856 2 1: GGA LYP 0 1 Ec -0.571947400 -0.535484703 0.036462698 2 1: GGA LYP 0 2 Ex -0.410574124 -0.637805980 0.227231856 2 1: GGA LYP 0 2 Ec -0.456832020 -0.493294718 0.036462698 2 1: GGA LYP 0 3 Ex -0.006313364 -0.534788785 0.528475420 2 1: GGA LYP 0 3 Ec -0.221794357 -0.117200807 0.104593550 2 1: GGA LYP 0 4 Ex 0.008236590 -0.351641267 0.359877857 2 1: GGA LYP 0 4 Ec 0.289359079 0.376783216 0.087424137 2 1: GGA WC 0 1 Ex -0.504834309 -0.368339514 0.136494795 2 1: GGA WC 0 2 Ex -0.479641378 -0.616136167 0.136494789 2 1: GGA WC 0 3 Ex -0.048539560 -0.301540946 0.253001386 2 1: GGA WC 0 4 Ex 0.063326058 -0.103449290 0.166775347 2 1: GGA PBEJsJrLO 0 1 Ex -0.508797994 -0.383808495 0.124989499 2 1: GGA PBEJsJrLO 0 2 Ex -0.486798282 -0.611787775 0.124989493 2 1: GGA PBEJsJrLO 0 3 Ex -0.042387143 -0.274780368 0.232393225 2 1: GGA PBEJsJrLO 0 4 Ex 0.055299444 -0.097968272 0.153267716 2 1: GGA PBEJsJrHEG 0 1 Ex -0.481447184 -0.392249481 0.089197703 2 1: GGA PBEJsJrHEG 0 2 Ex -0.474249579 -0.563447277 0.089197698 2 1: GGA PBEJsJrHEG 0 3 Ex -0.013867723 -0.179078931 0.165211208 2 1: GGA PBEJsJrHEG 0 4 Ex 0.018092217 -0.090799841 0.108892058 2 1: GGA PBEGcGxLO 0 1 Ex -0.501327884 -0.382259815 0.119068069 2 1: GGA PBEGcGxLO 0 2 Ex -0.478992062 -0.598060125 0.119068063 2 1: GGA PBEGcGxLO 0 3 Ex -0.043034729 -0.265110347 0.222075619 2 1: GGA PBEGcGxLO 0 4 Ex 0.056144303 -0.090392804 0.146537107 2 1: GGA PBEGcGxHEG 0 1 Ex -0.474926478 -0.386837599 0.088088879 2 1: GGA PBEGcGxHEG 0 2 Ex -0.466517657 -0.554606531 0.088088874 2 1: GGA PBEGcGxHEG 0 3 Ex -0.016201389 -0.179655851 0.163454462 2 1: GGA PBEGcGxHEG 0 4 Ex 0.021136782 -0.086629287 0.107766069 2 1: GGA PBESOL 0 1 Ex -0.501327884 -0.382259815 0.119068069 2 1: GGA PBESOL 0 2 Ex -0.478992062 -0.598060125 0.119068063 2 1: GGA PBESOL 0 3 Ex -0.043034729 -0.265110347 0.222075619 2 1: GGA PBESOL 0 4 Ex 0.056144303 -0.090392804 0.146537107 2 1: GGA AM05 0 1 Ex -0.363268796 -0.225198894 0.138069901 2 1: GGA AM05 0 1 Ec -0.052941368 -0.054348129 0.001406761 2 1: GGA AM05 0 2 Ex -0.368568154 -0.506638055 0.138069902 2 1: GGA AM05 0 2 Ec -0.049173423 -0.047766662 0.001406761 2 1: GGA AM05 0 3 Ex 0.010210345 -0.317723638 0.327933983 2 1: GGA AM05 0 3 Ec -0.007259751 -0.004666259 0.002593492 2 1: GGA AM05 0 4 Ex -0.013320699 -0.237218710 0.223898011 2 1: GGA AM05 0 4 Ec 0.009471273 0.011179365 0.001708092 2 1: GGA PW86 0 1 Ex -0.503007122 -0.363815804 0.139191318 2 1: GGA PW86 0 2 Ex -0.495205262 -0.634396572 0.139191310 2 1: GGA PW86 0 3 Ex -0.015031949 -0.308560777 0.293528828 2 1: GGA PW86 0 4 Ex 0.019611099 -0.177692248 0.197303346 2 1: GGA B88 0 1 Ex -0.413806500 -0.186588682 0.227217818 2 1: GGA B88 0 2 Ex -0.410527592 -0.637745396 0.227217804 2 1: GGA B88 0 3 Ex -0.006317516 -0.534762723 0.528445207 2 1: GGA B88 0 4 Ex 0.008242007 -0.351615520 0.359857527 2 1: GGA C09 0 1 Ex -0.540235424 -0.376628431 0.163606993 2 1: GGA C09 0 2 Ex -0.491425040 -0.655032025 0.163606986 2 1: GGA C09 0 3 Ex -0.094043626 -0.402636384 0.308592758 2 1: GGA C09 0 4 Ex 0.122691927 -0.081301323 0.203993249 2 1: GGA BH 0 1 Ex -0.440072330 -0.214398400 0.225673931 2 1: GGA BH 0 2 Ex -0.405317648 -0.630991570 0.225673922 2 1: GGA BH 0 3 Ex -0.066962314 -0.517818959 0.450856645 2 1: GGA BH 0 4 Ex 0.087360895 -0.213331924 0.300692819 2 1: 1: iSpin dens gradDens 1: 1 0.002373125 0.005216200 0.022341457 0.014656111 1: 2 0.003166858 -0.014495066 0.019826488 0.027341921 1: 3 0.000294366 -0.015375643 0.000719758 0.012258688 1: 4 0.000611946 0.003818487 -0.001741868 -0.017834032 1: GGA PW91 0 1 Ex -0.203303425 -0.294858655 0.091555230 2 1: GGA PW91 0 2 Ex -0.385224957 -0.293669732 0.091555225 2 1: GGA PW91 0 3 Ex -0.067468056 0.111899189 0.179367246 2 1: GGA PW91 0 4 Ex -0.140256407 -0.285914603 0.145658196 2 1: GGA PBE 0 1 Ex -0.284541610 -0.274508720 0.010032889 2 1: GGA PBE 0 2 Ex -0.299546029 -0.309578904 0.010032875 2 1: GGA PBE 0 3 Ex -0.005564592 -0.024996709 0.019432117 2 1: GGA PBE 0 4 Ex -0.011567988 0.004286121 0.015854109 2 1: GGA RPBE 0 1 Ex -0.296174098 -0.296156751 0.000017347 2 1: GGA RPBE 0 2 Ex -0.326644146 -0.326661479 0.000017332 2 1: GGA RPBE 0 3 Ex -0.011300229 -0.011333676 0.000033447 2 1: GGA RPBE 0 4 Ex -0.023491554 -0.023464259 0.000027295 2 1: GGA revPBE 0 1 Ex -0.342153685 -0.320161512 0.021992173 2 1: GGA revPBE 0 2 Ex -0.345790884 -0.367783038 0.021992154 2 1: GGA revPBE 0 3 Ex -0.001348904 -0.043962946 0.042614042 2 1: GGA revPBE 0 4 Ex -0.002804178 0.031957185 0.034761363 2 1: GGA LYP 0 1 Ex -0.228746721 -0.187227261 0.041519460 2 1: GGA LYP 0 1 Ec -1.113451308 -0.821052895 0.292398414 2 1: GGA LYP 0 2 Ex -0.210758147 -0.252277607 0.041519460 2 1: GGA LYP 0 2 Ec -0.570169956 -0.862568370 0.292398414 2 1: GGA LYP 0 3 Ex 0.006671305 -0.096463282 0.103134587 2 1: GGA LYP 0 3 Ec 0.201483225 -0.319253057 0.520736281 2 1: GGA LYP 0 4 Ex 0.013868686 0.090406595 0.076537909 2 1: GGA LYP 0 4 Ec 0.418854708 0.858976126 0.440121418 2 1: GGA WC 0 1 Ex -0.282735560 -0.272698231 0.010037329 2 1: GGA WC 0 2 Ex -0.297458540 -0.307495854 0.010037314 2 1: GGA WC 0 3 Ex -0.005460216 -0.024938760 0.019478544 2 1: GGA WC 0 4 Ex -0.011351006 0.004528315 0.015879321 2 1: GGA PBEJsJrLO 0 1 Ex -0.280040240 -0.266525090 0.013515149 2 1: GGA PBEJsJrLO 0 2 Ex -0.289486986 -0.303002121 0.013515134 2 1: GGA PBEJsJrLO 0 3 Ex -0.003503454 -0.029689567 0.026186113 2 1: GGA PBEJsJrLO 0 4 Ex -0.007283177 0.014078188 0.021361365 2 1: GGA PBEJsJrHEG 0 1 Ex -0.246846305 -0.239981620 0.006864685 2 1: GGA PBEJsJrHEG 0 2 Ex -0.262482443 -0.269347116 0.006864673 2 1: GGA PBEJsJrHEG 0 3 Ex -0.005798873 -0.019094643 0.013295770 2 1: GGA PBEJsJrHEG 0 4 Ex -0.012055024 -0.001207381 0.010847644 2 1: GGA PBEGcGxLO 0 1 Ex -0.277006454 -0.261283616 0.015722839 2 1: GGA PBEGcGxLO 0 2 Ex -0.282862455 -0.298585279 0.015722824 2 1: GGA PBEGcGxLO 0 3 Ex -0.002171777 -0.032643518 0.030471741 2 1: GGA PBEGcGxLO 0 4 Ex -0.004514812 0.020339842 0.024854654 2 1: GGA PBEGcGxHEG 0 1 Ex -0.245267911 -0.237160847 0.008107065 2 1: GGA PBEGcGxHEG 0 2 Ex -0.258931722 -0.267038774 0.008107052 2 1: GGA PBEGcGxHEG 0 3 Ex -0.005067409 -0.020772260 0.015704851 2 1: GGA PBEGcGxHEG 0 4 Ex -0.010534415 0.002277800 0.012812215 2 1: GGA PBESOL 0 1 Ex -0.277006454 -0.261283616 0.015722839 2 1: GGA PBESOL 0 2 Ex -0.282862455 -0.298585279 0.015722824 2 1: GGA PBESOL 0 3 Ex -0.002171777 -0.032643518 0.030471741 2 1: GGA PBESOL 0 4 Ex -0.004514812 0.020339842 0.024854654 2 1: GGA AM05 0 1 Ex -0.189460761 -0.159483276 0.029977486 2 1: GGA AM05 0 1 Ec -0.036007586 -0.036070118 0.000062531 2 1: GGA AM05 0 2 Ex -0.176361593 -0.206339079 0.029977486 2 1: GGA AM05 0 2 Ec -0.030378249 -0.030315718 0.000062531 2 1: GGA AM05 0 3 Ex 0.004858003 -0.068087741 0.072945744 2 1: GGA AM05 0 3 Ec 0.002087716 0.002208874 0.000121158 2 1: GGA AM05 0 4 Ex 0.010099092 0.064629810 0.054530718 2 1: GGA AM05 0 4 Ec 0.004340062 0.004241227 0.000098835 2 1: GGA PW86 0 1 Ex -0.277538941 -0.250102240 0.027436701 2 1: GGA PW86 0 2 Ex -0.267213524 -0.294650197 0.027436673 2 1: GGA PW86 0 3 Ex 0.003829320 -0.055736121 0.059565441 2 1: GGA PW86 0 4 Ex 0.007960607 0.054407104 0.046446497 2 1: GGA B88 0 1 Ex -0.228742183 -0.187223625 0.041518558 2 1: GGA B88 0 2 Ex -0.210753656 -0.252272157 0.041518500 2 1: GGA B88 0 3 Ex 0.006671288 -0.096461423 0.103132711 2 1: GGA B88 0 4 Ex 0.013868650 0.090404960 0.076536309 2 1: GGA C09 0 1 Ex -0.352492455 -0.333590382 0.018902073 2 1: GGA C09 0 2 Ex -0.359723290 -0.378625344 0.018902054 2 1: GGA C09 0 3 Ex -0.002681653 -0.039131062 0.036449409 2 1: GGA C09 0 4 Ex -0.005574772 0.024217166 0.029791938 2 1: GGA BH 0 1 Ex -0.280792873 -0.254811697 0.025981177 2 1: GGA BH 0 2 Ex -0.273244681 -0.299225830 0.025981149 2 1: GGA BH 0 3 Ex 0.002799349 -0.053747980 0.056547329 2 1: GGA BH 0 4 Ex 0.005819445 0.049870174 0.044050730 2 1: 1: iSpin dens gradDens 1: 1 1.984427656 -12.706007185 5.804891909 0.448722105 1: 2 1.236469591 -3.644131820 9.785051209 -10.951108471 1: 3 0.439481864 -3.537589284 -13.281134614 -13.783284103 1: 4 -0.004695018 13.922261015 6.674054477 -0.310004564 1: GGA PW91 0 1 Ex -1.460003308 -1.160796263 0.299207045 2 1: GGA PW91 0 2 Ex -1.363673908 -1.662880960 0.299207051 2 1: GGA PW91 0 3 Ex -0.056600799 -0.307116581 0.250515782 2 1: GGA PW91 0 4 Ex 0.000604671 0.383996904 0.383392233 2 1: GGA PBE 0 1 Ex -1.451918247 -1.161169625 0.290748622 2 1: GGA PBE 0 2 Ex -1.401272689 -1.692021316 0.290748628 2 1: GGA PBE 0 3 Ex -0.029758091 -0.273077154 0.243319063 2 1: GGA PBE 0 4 Ex 0.000317908 0.383615136 0.383297228 2 1: GGA RPBE 0 1 Ex -1.415654315 -1.052810635 0.362843679 2 1: GGA RPBE 0 2 Ex -1.394247522 -1.757091208 0.362843686 2 1: GGA RPBE 0 3 Ex -0.012578108 -0.316357043 0.303778935 2 1: GGA RPBE 0 4 Ex 0.000134373 0.466716558 0.466582185 2 1: GGA revPBE 0 1 Ex -1.402351000 -1.022723533 0.379627467 2 1: GGA revPBE 0 2 Ex -1.287264106 -1.666891580 0.379627473 2 1: GGA revPBE 0 3 Ex -0.067622244 -0.385633268 0.318011024 2 1: GGA revPBE 0 4 Ex 0.000722414 0.471998692 0.471276278 2 1: GGA LYP 0 1 Ex -1.415914355 -1.042082895 0.373831461 2 1: GGA LYP 0 1 Ec -0.069395281 -0.074834607 0.005439326 2 1: GGA LYP 0 2 Ex -1.176164074 -1.549995535 0.373831461 2 1: GGA LYP 0 2 Ec -0.142831841 -0.137392515 0.005439326 2 1: GGA LYP 0 3 Ex -0.140871401 -0.454236111 0.313364710 2 1: GGA LYP 0 3 Ec 0.043149526 0.047998312 0.004848786 2 1: GGA LYP 0 4 Ex 0.001504940 0.446023166 0.444518226 2 1: GGA LYP 0 4 Ec -0.000460970 0.020148053 0.020609023 2 1: GGA WC 0 1 Ex -1.471387159 -1.208549942 0.262837218 2 1: GGA WC 0 2 Ex -1.260722605 -1.523559828 0.262837223 2 1: GGA WC 0 3 Ex -0.123781339 -0.344063372 0.220282033 2 1: GGA WC 0 4 Ex 0.001322365 0.317756504 0.316434138 2 1: GGA PBEJsJrLO 0 1 Ex -1.452382800 -1.200366754 0.252016046 2 1: GGA PBEJsJrLO 0 2 Ex -1.310656830 -1.562672882 0.252016052 2 1: GGA PBEJsJrLO 0 3 Ex -0.083274713 -0.294356715 0.211082002 2 1: GGA PBEJsJrLO 0 4 Ex 0.000889630 0.316547424 0.315657793 2 1: GGA PBEJsJrHEG 0 1 Ex -1.481408531 -1.281500025 0.199908506 2 1: GGA PBEJsJrHEG 0 2 Ex -1.375255097 -1.575163609 0.199908512 2 1: GGA PBEJsJrHEG 0 3 Ex -0.062373162 -0.229669207 0.167296045 2 1: GGA PBEJsJrHEG 0 4 Ex 0.000666337 0.264355510 0.263689173 2 1: GGA PBEGcGxLO 0 1 Ex -1.455500769 -1.224847186 0.230653583 2 1: GGA PBEGcGxLO 0 2 Ex -1.272195349 -1.502848937 0.230653588 2 1: GGA PBEGcGxLO 0 3 Ex -0.107705781 -0.300978615 0.193272835 2 1: GGA PBEGcGxLO 0 4 Ex 0.001150629 0.282238275 0.281087646 2 1: GGA PBEGcGxHEG 0 1 Ex -1.480875481 -1.295453403 0.185422078 2 1: GGA PBEGcGxHEG 0 2 Ex -1.339079247 -1.524501330 0.185422083 2 1: GGA PBEGcGxHEG 0 3 Ex -0.083315999 -0.238560962 0.155244963 2 1: GGA PBEGcGxHEG 0 4 Ex 0.000890071 0.238724440 0.237834369 2 1: GGA PBESOL 0 1 Ex -1.455500769 -1.224847186 0.230653583 2 1: GGA PBESOL 0 2 Ex -1.272195349 -1.502848937 0.230653588 2 1: GGA PBESOL 0 3 Ex -0.107705781 -0.300978615 0.193272835 2 1: GGA PBESOL 0 4 Ex 0.001150629 0.282238275 0.281087646 2 1: GGA AM05 0 1 Ex -1.444632389 -1.268027877 0.176604512 2 1: GGA AM05 0 1 Ec -0.076910999 -0.081976253 0.005065254 2 1: GGA AM05 0 2 Ex -1.114484018 -1.291088529 0.176604512 2 1: GGA AM05 0 2 Ec -0.091866448 -0.086801194 0.005065254 2 1: GGA AM05 0 3 Ex -0.193987107 -0.342305765 0.148318658 2 1: GGA AM05 0 3 Ec 0.008787456 0.013013889 0.004226434 2 1: GGA AM05 0 4 Ex 0.002072379 0.185889274 0.183816895 2 1: GGA AM05 0 4 Ec -0.000093877 -0.007944284 0.007850407 2 1: GGA PW86 0 1 Ex -1.432824768 -1.098704721 0.334120047 2 1: GGA PW86 0 2 Ex -1.389096520 -1.723216573 0.334120053 2 1: GGA PW86 0 3 Ex -0.025693649 -0.305245595 0.279551946 2 1: GGA PW86 0 4 Ex 0.000274487 0.446683109 0.446408622 2 1: GGA B88 0 1 Ex -1.413917307 -1.040354941 0.373562366 2 1: GGA B88 0 2 Ex -1.174829992 -1.548392364 0.373562372 2 1: GGA B88 0 3 Ex -0.140481858 -0.453621325 0.313139467 2 1: GGA B88 0 4 Ex 0.001500778 0.445671767 0.444170989 2 1: GGA C09 0 1 Ex -1.407971113 -1.115425483 0.292545630 2 1: GGA C09 0 2 Ex -1.031165747 -1.323711382 0.292545635 2 1: GGA C09 0 3 Ex -0.221401617 -0.466990829 0.245589212 2 1: GGA C09 0 4 Ex 0.002365250 0.316302478 0.313937228 2 1: GGA BH 0 1 Ex -1.422847957 -1.131350432 0.291497526 2 1: GGA BH 0 2 Ex -1.136260193 -1.427757724 0.291497531 2 1: GGA BH 0 3 Ex -0.168391960 -0.413025043 0.244633083 2 1: GGA BH 0 4 Ex 0.001798944 0.321749508 0.319950564 2 1: 1: iSpin dens gradDens 1: 1 0.985937860 3.831812635 6.362293574 -7.834549499 1: 2 0.644387230 -4.307484960 -4.236380316 4.236973782 1: 3 0.091783810 -6.497160675 -7.239656933 1.819837342 1: 4 0.425334096 6.463162208 6.716648477 7.757858913 1: GGA PW91 0 1 Ex -1.509999640 -1.582874861 0.072875221 2 1: GGA PW91 0 2 Ex -1.825120564 -1.752245350 0.072875214 2 1: GGA PW91 0 3 Ex 0.084681439 0.254374702 0.169693262 2 1: GGA PW91 0 4 Ex 0.392421098 0.385062637 0.007358461 2 1: GGA PBE 0 1 Ex -1.268408903 -1.279703622 0.011294718 2 1: GGA PBE 0 2 Ex -1.326775636 -1.315480926 0.011294710 2 1: GGA PBE 0 3 Ex 0.015684706 0.402603568 0.386918862 2 1: GGA PBE 0 4 Ex 0.072684280 -0.006274891 0.078959171 2 1: GGA RPBE 0 1 Ex -1.295745646 -1.319240895 0.023495249 2 1: GGA RPBE 0 2 Ex -1.443420822 -1.419925581 0.023495241 2 1: GGA RPBE 0 3 Ex 0.039684278 0.476751865 0.437067587 2 1: GGA RPBE 0 4 Ex 0.183900370 0.099018111 0.084882259 2 1: GGA revPBE 0 1 Ex -1.290881608 -1.295732809 0.004851201 2 1: GGA revPBE 0 2 Ex -1.417531069 -1.412679877 0.004851192 2 1: GGA revPBE 0 3 Ex 0.034034105 0.507195749 0.473161644 2 1: GGA revPBE 0 4 Ex 0.157716980 0.057560155 0.100156825 2 1: GGA LYP 0 1 Ex -1.124296824 -1.060936070 0.063360754 2 1: GGA LYP 0 1 Ec -0.053839051 -0.096723416 0.042884366 2 1: GGA LYP 0 2 Ex -1.004353524 -1.067714278 0.063360754 2 1: GGA LYP 0 2 Ec -0.058093630 -0.015209264 0.042884366 2 1: GGA LYP 0 3 Ex -0.032231980 0.594539410 0.626771390 2 1: GGA LYP 0 3 Ec 0.001143319 0.037236888 0.036093568 2 1: GGA LYP 0 4 Ex -0.149365776 -0.310058086 0.160692310 2 1: GGA LYP 0 4 Ec 0.005298241 0.014727971 0.009429730 2 1: GGA WC 0 1 Ex -1.305137611 -1.310504252 0.005366641 2 1: GGA WC 0 2 Ex -1.337242713 -1.331876081 0.005366633 2 1: GGA WC 0 3 Ex 0.008627502 0.290727654 0.282100153 2 1: GGA WC 0 4 Ex 0.039980587 -0.018739691 0.058720278 2 1: GGA PBEJsJrLO 0 1 Ex -1.259068092 -1.263420925 0.004352833 2 1: GGA PBEJsJrLO 0 2 Ex -1.285775358 -1.281422533 0.004352825 2 1: GGA PBEJsJrLO 0 3 Ex 0.007176958 0.324014508 0.316837550 2 1: GGA PBEJsJrLO 0 4 Ex 0.033258644 -0.033364748 0.066623392 2 1: GGA PBEJsJrHEG 0 1 Ex -1.245827999 -1.253634534 0.007806535 2 1: GGA PBEJsJrHEG 0 2 Ex -1.231757848 -1.223951321 0.007806528 2 1: GGA PBEJsJrHEG 0 3 Ex -0.003781027 0.262424892 0.266205918 2 1: GGA PBEJsJrHEG 0 4 Ex -0.017521604 -0.071832389 0.054310786 2 1: GGA PBEGcGxLO 0 1 Ex -1.253287503 -1.253862893 0.000575389 2 1: GGA PBEGcGxLO 0 2 Ex -1.259627333 -1.259051951 0.000575382 2 1: GGA PBEGcGxLO 0 3 Ex 0.001703682 0.284676729 0.282973047 2 1: GGA PBEGcGxLO 0 4 Ex 0.007895010 -0.052937360 0.060832370 2 1: GGA PBEGcGxHEG 0 1 Ex -1.242312218 -1.247519366 0.005207148 2 1: GGA PBEGcGxHEG 0 2 Ex -1.217074080 -1.211866939 0.005207141 2 1: GGA PBEGcGxHEG 0 3 Ex -0.006782164 0.232312222 0.239094386 2 1: GGA PBEGcGxHEG 0 4 Ex -0.031429133 -0.080933137 0.049504003 2 1: GGA PBESOL 0 1 Ex -1.253287503 -1.253862893 0.000575389 2 1: GGA PBESOL 0 2 Ex -1.259627333 -1.259051951 0.000575382 2 1: GGA PBESOL 0 3 Ex 0.001703682 0.284676729 0.282973047 2 1: GGA PBESOL 0 4 Ex 0.007895010 -0.052937360 0.060832370 2 1: GGA AM05 0 1 Ex -1.106245197 -1.057286332 0.048958864 2 1: GGA AM05 0 1 Ec -0.073578199 -0.073206814 0.000371385 2 1: GGA AM05 0 2 Ex -0.922487555 -0.971446420 0.048958864 2 1: GGA AM05 0 2 Ec -0.090310283 -0.090681668 0.000371385 2 1: GGA AM05 0 3 Ex -0.049380604 0.259709528 0.309090132 2 1: GGA AM05 0 3 Ec 0.004496359 -0.002882421 0.007378780 2 1: GGA AM05 0 4 Ex -0.228833981 -0.315190648 0.086356668 2 1: GGA AM05 0 4 Ec 0.020836518 0.022279687 0.001443169 2 1: GGA PW86 0 1 Ex -1.207234985 -1.194736312 0.012498672 2 1: GGA PW86 0 2 Ex -1.190247956 -1.202746637 0.012498681 2 1: GGA PW86 0 3 Ex -0.004564870 0.507053366 0.511618236 2 1: GGA PW86 0 4 Ex -0.021154001 -0.136575585 0.115421584 2 1: GGA B88 0 1 Ex -1.123256307 -1.059905531 0.063350777 2 1: GGA B88 0 2 Ex -1.003589315 -1.066940101 0.063350786 2 1: GGA B88 0 3 Ex -0.032157728 0.594318156 0.626475885 2 1: GGA B88 0 4 Ex -0.149021689 -0.309646226 0.160624537 2 1: GGA C09 0 1 Ex -1.320814489 -1.309867482 0.010947007 2 1: GGA C09 0 2 Ex -1.405769822 -1.416716838 0.010947016 2 1: GGA C09 0 3 Ex 0.022829775 0.314628746 0.291798971 2 1: GGA C09 0 4 Ex 0.105795149 0.038431870 0.067363279 2 1: GGA BH 0 1 Ex -1.227286110 -1.207361306 0.019924804 2 1: GGA BH 0 2 Ex -1.218379404 -1.238304215 0.019924812 2 1: GGA BH 0 3 Ex -0.002393471 0.340746936 0.343140407 2 1: GGA BH 0 4 Ex -0.011091550 -0.093138578 0.082047027 2 1: 1: iSpin dens gradDens 1: 1 0.340205419 2.720369456 2.518884539 2.759894922 1: 2 0.297661629 0.683813924 -1.519894144 -1.471126270 1: 3 0.026827444 1.682013744 1.168734060 0.431676467 1: 4 0.039301396 -0.582507318 -2.353324607 1.922376977 1: GGA PW91 0 1 Ex -0.830778496 -1.134149250 0.303370754 2 1: GGA PW91 0 2 Ex -0.781397847 -0.478027077 0.303370770 2 1: GGA PW91 0 3 Ex -0.031138660 0.421293654 0.452432313 2 1: GGA PW91 0 4 Ex -0.045617198 -0.190251503 0.144634305 2 1: GGA PBE 0 1 Ex -0.859014086 -1.129928777 0.270914692 2 1: GGA PBE 0 2 Ex -0.802556366 -0.531641658 0.270914708 2 1: GGA PBE 0 3 Ex -0.035601349 0.394893053 0.430494402 2 1: GGA PBE 0 4 Ex -0.052154903 -0.199381071 0.147226169 2 1: GGA RPBE 0 1 Ex -0.787144124 -1.186484495 0.399340371 2 1: GGA RPBE 0 2 Ex -0.727843270 -0.328502881 0.399340389 2 1: GGA RPBE 0 3 Ex -0.037394184 0.586065842 0.623460026 2 1: GGA RPBE 0 4 Ex -0.054781352 -0.264216932 0.209435580 2 1: GGA revPBE 0 1 Ex -0.770137606 -1.178665928 0.408528322 2 1: GGA revPBE 0 2 Ex -0.722082580 -0.313554240 0.408528340 2 1: GGA revPBE 0 3 Ex -0.030302742 0.567424851 0.597727593 2 1: GGA revPBE 0 4 Ex -0.044392604 -0.231290041 0.186897437 2 1: GGA LYP 0 1 Ex -0.759807475 -1.156543590 0.396736115 2 1: GGA LYP 0 1 Ec -0.085663716 -0.135824717 0.050161002 2 1: GGA LYP 0 2 Ex -0.726712677 -0.329976563 0.396736115 2 1: GGA LYP 0 2 Ec -0.035067076 0.015093926 0.050161002 2 1: GGA LYP 0 3 Ex -0.020869058 0.508301098 0.529170156 2 1: GGA LYP 0 3 Ec -0.031905444 -0.119959688 0.088054244 2 1: GGA LYP 0 4 Ex -0.030572541 -0.177054705 0.146482164 2 1: GGA LYP 0 4 Ec -0.046740513 0.040515670 0.087256183 2 1: GGA WC 0 1 Ex -0.780268333 -1.082291912 0.302023579 2 1: GGA WC 0 2 Ex -0.746497224 -0.444473630 0.302023595 2 1: GGA WC 0 3 Ex -0.021295529 0.380287877 0.401583406 2 1: GGA WC 0 4 Ex -0.031197308 -0.141850907 0.110653599 2 1: GGA PBEJsJrLO 0 1 Ex -0.809445216 -1.075932814 0.266487598 2 1: GGA PBEJsJrLO 0 2 Ex -0.763368762 -0.496881149 0.266487614 2 1: GGA PBEJsJrLO 0 3 Ex -0.029055086 0.365513991 0.394569076 2 1: GGA PBEJsJrLO 0 4 Ex -0.042564825 -0.167664250 0.125099425 2 1: GGA PBEJsJrHEG 0 1 Ex -0.860966919 -1.046929216 0.185962297 2 1: GGA PBEJsJrHEG 0 2 Ex -0.810262616 -0.624300305 0.185962312 2 1: GGA PBEJsJrHEG 0 3 Ex -0.031973334 0.263764796 0.295738130 2 1: GGA PBEJsJrHEG 0 4 Ex -0.046839971 -0.148060962 0.101220991 2 1: GGA PBEGcGxLO 0 1 Ex -0.792692262 -1.049188914 0.256496652 2 1: GGA PBEGcGxLO 0 2 Ex -0.751459908 -0.494963242 0.256496667 2 1: GGA PBEGcGxLO 0 3 Ex -0.026000472 0.340225766 0.366226239 2 1: GGA PBEGcGxLO 0 4 Ex -0.038089908 -0.149249893 0.111159985 2 1: GGA PBEGcGxHEG 0 1 Ex -0.840117741 -1.026089767 0.185972026 2 1: GGA PBEGcGxHEG 0 2 Ex -0.793435762 -0.607463721 0.185972041 2 1: GGA PBEGcGxHEG 0 3 Ex -0.029436920 0.254942210 0.284379131 2 1: GGA PBEGcGxHEG 0 4 Ex -0.043124201 -0.136586183 0.093461982 2 1: GGA PBESOL 0 1 Ex -0.792692262 -1.049188914 0.256496652 2 1: GGA PBESOL 0 2 Ex -0.751459908 -0.494963242 0.256496667 2 1: GGA PBESOL 0 3 Ex -0.026000472 0.340225766 0.366226239 2 1: GGA PBESOL 0 4 Ex -0.038089908 -0.149249893 0.111159985 2 1: GGA AM05 0 1 Ex -0.724151847 -0.963783021 0.239631174 2 1: GGA AM05 0 1 Ec -0.063389389 -0.061545140 0.001844249 2 1: GGA AM05 0 2 Ex -0.698797213 -0.459166040 0.239631174 2 1: GGA AM05 0 2 Ec -0.068833807 -0.070678056 0.001844249 2 1: GGA AM05 0 3 Ex -0.015988232 0.280703440 0.296691673 2 1: GGA AM05 0 3 Ec 0.003433165 -0.001318148 0.004751313 2 1: GGA AM05 0 4 Ex -0.023422279 -0.096245898 0.072823620 2 1: GGA AM05 0 4 Ec 0.005029483 0.007274566 0.002245083 2 1: GGA PW86 0 1 Ex -0.896459694 -1.158585706 0.262126012 2 1: GGA PW86 0 2 Ex -0.844536912 -0.582410882 0.262126029 2 1: GGA PW86 0 3 Ex -0.032741688 0.363717421 0.396459109 2 1: GGA PW86 0 4 Ex -0.047965586 -0.176715870 0.128750284 2 1: GGA B88 0 1 Ex -0.759445852 -1.156070181 0.396624329 2 1: GGA B88 0 2 Ex -0.726399443 -0.329775097 0.396624346 2 1: GGA B88 0 3 Ex -0.020838545 0.508219279 0.529057824 2 1: GGA B88 0 4 Ex -0.030527840 -0.176993793 0.146465953 2 1: GGA C09 0 1 Ex -0.679033534 -1.048990876 0.369957342 2 1: GGA C09 0 2 Ex -0.661978204 -0.292020847 0.369957357 2 1: GGA C09 0 3 Ex -0.010754823 0.437112365 0.447867188 2 1: GGA C09 0 4 Ex -0.015755491 -0.121233593 0.105478102 2 1: GGA BH 0 1 Ex -0.598084804 -1.072219417 0.474134613 2 1: GGA BH 0 2 Ex -0.586368764 -0.112234135 0.474134629 2 1: GGA BH 0 3 Ex -0.007387950 0.571491434 0.578879385 2 1: GGA BH 0 4 Ex -0.010823125 -0.149345200 0.138522075 2 1: 1: iSpin dens gradDens 1: 1 0.001223487 -0.009247602 0.003225543 0.011647169 1: 2 0.001178037 0.002815334 0.007045505 0.006411248 1: 3 0.000022668 0.006698178 0.008919369 -0.002997094 1: 4 0.000042563 -0.006504662 0.009911444 0.009546072 1: GGA PW91 0 1 Ex -0.137182681 -1.188180096 1.050997415 2 1: GGA PW91 0 2 Ex -0.250251380 0.800746039 1.050997419 2 1: GGA PW91 0 3 Ex 0.056392207 0.636580071 0.580187864 2 1: GGA PW91 0 4 Ex 0.105885852 0.358038382 0.252152530 2 1: GGA PBE 0 1 Ex -0.231219192 -0.135522902 0.095696290 2 1: GGA PBE 0 2 Ex -0.219386224 -0.315082496 0.095696272 2 1: GGA PBE 0 3 Ex -0.005901608 -0.064098754 0.058197146 2 1: GGA PBE 0 4 Ex -0.011081262 -0.031180538 0.020099276 2 1: GGA RPBE 0 1 Ex -0.239339463 -0.239240251 0.000099212 2 1: GGA RPBE 0 2 Ex -0.236329932 -0.236429126 0.000099194 2 1: GGA RPBE 0 3 Ex -0.001500982 -0.001564781 0.000063799 2 1: GGA RPBE 0 4 Ex -0.002818347 -0.002837027 0.000018680 2 1: GGA revPBE 0 1 Ex -0.279429841 -0.067886462 0.211543379 2 1: GGA revPBE 0 2 Ex -0.256044854 -0.467588211 0.211543357 2 1: GGA revPBE 0 3 Ex -0.011663096 -0.139737276 0.128074181 2 1: GGA revPBE 0 4 Ex -0.021899423 -0.066636663 0.044737240 2 1: GGA LYP 0 1 Ex -0.199845187 1.898740959 2.098586147 2 1: GGA LYP 0 1 Ec -0.748553696 -1.312924946 0.564371251 2 1: GGA LYP 0 2 Ex -0.163713628 -2.262299774 2.098586146 2 1: GGA LYP 0 2 Ec 0.008140838 0.572512089 0.564371252 2 1: GGA LYP 0 3 Ex -0.018020358 0.072767073 0.090787431 2 1: GGA LYP 0 3 Ec -0.377396002 -0.531289378 0.153893377 2 1: GGA LYP 0 4 Ex -0.033836252 -1.202660074 1.168823823 2 1: GGA LYP 0 4 Ec -0.708624456 -0.325336723 0.383287733 2 1: GGA WC 0 1 Ex -0.230008605 -0.132015509 0.097993096 2 1: GGA WC 0 2 Ex -0.217997834 -0.315990912 0.097993079 2 1: GGA WC 0 3 Ex -0.005990287 -0.064117584 0.058127298 2 1: GGA WC 0 4 Ex -0.011247771 -0.032610554 0.021362783 2 1: GGA PBEJsJrLO 0 1 Ex -0.228089982 -0.098281620 0.129808362 2 1: GGA PBEJsJrLO 0 2 Ex -0.213044405 -0.342852749 0.129808344 2 1: GGA PBEJsJrLO 0 3 Ex -0.007503874 -0.086157108 0.078653234 2 1: GGA PBEJsJrLO 0 4 Ex -0.014089786 -0.041507697 0.027417911 2 1: GGA PBEJsJrHEG 0 1 Ex -0.200352441 -0.134879481 0.065472961 2 1: GGA PBEJsJrHEG 0 2 Ex -0.191728072 -0.257201017 0.065472945 2 1: GGA PBEJsJrHEG 0 3 Ex -0.004301343 -0.044119649 0.039818306 2 1: GGA PBEJsJrHEG 0 4 Ex -0.008076495 -0.021827158 0.013750663 2 1: GGA PBEGcGxLO 0 1 Ex -0.225986185 -0.074219285 0.151766899 2 1: GGA PBEGcGxLO 0 2 Ex -0.208850191 -0.360617073 0.151766882 2 1: GGA PBEGcGxLO 0 3 Ex -0.008546454 -0.100254411 0.091707956 2 1: GGA PBEGcGxLO 0 4 Ex -0.016047405 -0.048236748 0.032189343 2 1: GGA PBEGcGxHEG 0 1 Ex -0.199254433 -0.121662871 0.077591563 2 1: GGA PBEGcGxHEG 0 2 Ex -0.189492299 -0.267083846 0.077591548 2 1: GGA PBEGcGxHEG 0 3 Ex -0.004868795 -0.051971495 0.047102700 2 1: GGA PBEGcGxHEG 0 4 Ex -0.009141982 -0.025483493 0.016341512 2 1: GGA PBESOL 0 1 Ex -0.225986185 -0.074219285 0.151766899 2 1: GGA PBESOL 0 2 Ex -0.208850191 -0.360617073 0.151766882 2 1: GGA PBESOL 0 3 Ex -0.008546454 -0.100254411 0.091707956 2 1: GGA PBESOL 0 4 Ex -0.016047405 -0.048236748 0.032189343 2 1: GGA AM05 0 1 Ex -0.165862145 1.231954140 1.397816285 2 1: GGA AM05 0 1 Ec -0.027957857 -0.028724564 0.000766707 2 1: GGA AM05 0 2 Ex -0.136754704 -1.534570989 1.397816285 2 1: GGA AM05 0 2 Ec -0.028665373 -0.027898665 0.000766707 2 1: GGA AM05 0 3 Ex -0.014517129 0.021501912 0.036019041 2 1: GGA AM05 0 3 Ec 0.000352869 0.000823124 0.000470256 2 1: GGA AM05 0 4 Ex -0.027258350 -0.792760312 0.765501961 2 1: GGA AM05 0 4 Ec 0.000662570 0.000821482 0.000158912 2 1: GGA PW86 0 1 Ex -0.238681747 0.493511657 0.732193405 2 1: GGA PW86 0 2 Ex -0.204030732 -0.936224108 0.732193375 2 1: GGA PW86 0 3 Ex -0.017281947 -0.106203510 0.088921564 2 1: GGA PW86 0 4 Ex -0.032449761 -0.376022930 0.343573169 2 1: GGA B88 0 1 Ex -0.199842589 1.898730241 2.098572830 2 1: GGA B88 0 2 Ex -0.163711983 -2.262284758 2.098572774 2 1: GGA B88 0 3 Ex -0.018019882 0.072767057 0.090786938 2 1: GGA B88 0 4 Ex -0.033835358 -1.202650765 1.168815407 2 1: GGA C09 0 1 Ex -0.286935585 -0.133717832 0.153217753 2 1: GGA C09 0 2 Ex -0.266990404 -0.420208135 0.153217731 2 1: GGA C09 0 3 Ex -0.009947517 -0.108529745 0.098582228 2 1: GGA C09 0 4 Ex -0.018678136 -0.047980970 0.029302834 2 1: GGA BH 0 1 Ex -0.240328409 0.463985429 0.704313838 2 1: GGA BH 0 2 Ex -0.207705860 -0.912019669 0.704313809 2 1: GGA BH 0 3 Ex -0.016270264 -0.097550219 0.081279955 2 1: GGA BH 0 4 Ex -0.030550156 -0.363307663 0.332757507 2 1: 1: iSpin dens gradDens 1: 1 0.001660264 -0.006061903 0.009224887 0.001653509 1: 2 0.000906453 0.003251409 0.008712810 -0.008682731 1: 3 0.000571838 0.000592330 -0.001280070 0.006002708 1: 4 -0.001033178 0.002031506 0.007098174 0.009482941 1: GGA PW91 0 1 Ex -0.150642658 -0.140885116 0.009757542 2 1: GGA PW91 0 2 Ex -0.080395678 -0.090153178 0.009757500 2 1: GGA PW91 0 3 Ex -0.053289108 -0.028225033 0.025064075 2 1: GGA PW91 0 4 Ex 0.096280952 0.113712859 0.017431908 2 1: GGA PBE 0 1 Ex -0.168945551 -0.156869251 0.012076300 2 1: GGA PBE 0 2 Ex -0.126952103 -0.139028361 0.012076259 2 1: GGA PBE 0 3 Ex -0.031856080 -0.000835854 0.031020226 2 1: GGA PBE 0 4 Ex 0.057556484 0.079130860 0.021574376 2 1: GGA RPBE 0 1 Ex -0.191539519 -0.181129913 0.010409606 2 1: GGA RPBE 0 2 Ex -0.139009882 -0.149419442 0.010409560 2 1: GGA RPBE 0 3 Ex -0.039848795 -0.013109782 0.026739013 2 1: GGA RPBE 0 4 Ex 0.071997450 0.090594267 0.018596817 2 1: GGA revPBE 0 1 Ex -0.170383960 -0.148214384 0.022169576 2 1: GGA revPBE 0 2 Ex -0.136713496 -0.158883025 0.022169529 2 1: GGA revPBE 0 3 Ex -0.025542293 0.031404389 0.056946683 2 1: GGA revPBE 0 4 Ex 0.046148948 0.085755020 0.039606072 2 1: GGA LYP 0 1 Ex -0.392797164 -0.346084074 0.046713090 2 1: GGA LYP 0 1 Ec -0.866977007 -0.844403812 0.022573195 2 1: GGA LYP 0 2 Ex -0.601186864 -0.647899954 0.046713090 2 1: GGA LYP 0 2 Ec -1.180830013 -1.203403208 0.022573194 2 1: GGA LYP 0 3 Ex 0.158083681 0.260224443 0.102140762 2 1: GGA LYP 0 3 Ec 0.238087768 0.369966294 0.131878526 2 1: GGA LYP 0 4 Ex -0.285620229 -0.212046830 0.073573399 2 1: GGA LYP 0 4 Ec -0.430168897 -0.348942670 0.081226227 2 1: GGA WC 0 1 Ex -0.156948876 -0.141770348 0.015178527 2 1: GGA WC 0 2 Ex -0.120549780 -0.135728266 0.015178487 2 1: GGA WC 0 3 Ex -0.027612224 0.011376650 0.038988874 2 1: GGA WC 0 4 Ex 0.049888829 0.077005352 0.027116523 2 1: GGA PBEJsJrLO 0 1 Ex -0.156547475 -0.142516892 0.014030583 2 1: GGA PBEJsJrLO 0 2 Ex -0.120335601 -0.134366144 0.014030543 2 1: GGA PBEJsJrLO 0 3 Ex -0.027470198 0.008569967 0.036040165 2 1: GGA PBEJsJrLO 0 4 Ex 0.049632222 0.074697936 0.025065714 2 1: GGA PBEJsJrHEG 0 1 Ex -0.155374231 -0.147099385 0.008274846 2 1: GGA PBEJsJrHEG 0 2 Ex -0.114570182 -0.122844992 0.008274809 2 1: GGA PBEJsJrHEG 0 3 Ex -0.030953805 -0.009698321 0.021255484 2 1: GGA PBEJsJrHEG 0 4 Ex 0.055926284 0.070709341 0.014783057 2 1: GGA PBEGcGxLO 0 1 Ex -0.150089419 -0.135244359 0.014845061 2 1: GGA PBEGcGxLO 0 2 Ex -0.116889109 -0.131734131 0.014845022 2 1: GGA PBEGcGxLO 0 3 Ex -0.025185636 0.012946666 0.038132302 2 1: GGA PBEGcGxLO 0 4 Ex 0.045504553 0.072025336 0.026520783 2 1: GGA PBEGcGxHEG 0 1 Ex -0.150689635 -0.141638916 0.009050720 2 1: GGA PBEGcGxHEG 0 2 Ex -0.112070148 -0.121120832 0.009050684 2 1: GGA PBEGcGxHEG 0 3 Ex -0.029296605 -0.006048145 0.023248460 2 1: GGA PBEGcGxHEG 0 4 Ex 0.052932111 0.069101271 0.016169160 2 1: GGA PBESOL 0 1 Ex -0.150089419 -0.135244359 0.014845061 2 1: GGA PBESOL 0 2 Ex -0.116889109 -0.131734131 0.014845022 2 1: GGA PBESOL 0 3 Ex -0.025185636 0.012946666 0.038132302 2 1: GGA PBESOL 0 4 Ex 0.045504553 0.072025336 0.026520783 2 1: GGA AM05 0 1 Ex -0.324340181 -0.294976366 0.029363815 2 1: GGA AM05 0 1 Ec -0.036249279 -0.036315309 0.000066030 2 1: GGA AM05 0 2 Ex -0.487713455 -0.517077270 0.029363814 2 1: GGA AM05 0 2 Ec -0.053809684 -0.053743654 0.000066030 2 1: GGA AM05 0 3 Ex 0.123934382 0.189789017 0.065854636 2 1: GGA AM05 0 3 Ec 0.013321260 0.013151650 0.000169610 2 1: GGA AM05 0 4 Ex -0.223920434 -0.176759553 0.047160880 2 1: GGA AM05 0 4 Ec -0.024068401 -0.024186364 0.000117963 2 1: GGA PW86 0 1 Ex -0.273694940 -0.255127180 0.018567760 2 1: GGA PW86 0 2 Ex -0.338648211 -0.357215929 0.018567718 2 1: GGA PW86 0 3 Ex 0.049273319 0.096278069 0.047004751 2 1: GGA PW86 0 4 Ex -0.089025359 -0.056235849 0.032789511 2 1: GGA B88 0 1 Ex -0.392794580 -0.346081796 0.046712784 2 1: GGA B88 0 2 Ex -0.601184023 -0.647896767 0.046712744 2 1: GGA B88 0 3 Ex 0.158083486 0.260223482 0.102139995 2 1: GGA B88 0 4 Ex -0.285619877 -0.212047019 0.073572858 2 1: GGA C09 0 1 Ex -0.121359545 -0.087326831 0.034032714 2 1: GGA C09 0 2 Ex -0.110551012 -0.144583683 0.034032671 2 1: GGA C09 0 3 Ex -0.008199314 0.079220045 0.087419360 2 1: GGA C09 0 4 Ex 0.014814243 0.075613880 0.060799637 2 1: GGA BH 0 1 Ex -0.270612862 -0.250798837 0.019814026 2 1: GGA BH 0 2 Ex -0.334395989 -0.354209972 0.019813983 2 1: GGA BH 0 3 Ex 0.048385651 0.098601017 0.050215365 2 1: GGA BH 0 4 Ex -0.087421552 -0.052400406 0.035021146 2 1: 1: iSpin dens gradDens 1: 1 0.172927440 0.122037203 -0.569061708 -1.305320975 1: 2 0.170480555 0.583892162 -1.392736780 -0.191358599 1: 3 -0.000656489 1.430933740 0.793857205 1.565771840 1: 4 -0.000244748 0.657061579 1.338429925 0.310446793 1: GGA PW91 0 1 Ex -0.934949216 5.500222566 6.435171782 2 1: GGA PW91 0 2 Ex -0.715826439 -7.150998226 6.435171787 2 1: GGA PW91 0 3 Ex 0.058789704 11.567356363 11.508566659 2 1: GGA PW91 0 4 Ex 0.021917651 1.320465863 1.298548212 2 1: GGA PBE 0 1 Ex -0.880063482 5.896798208 6.776861690 2 1: GGA PBE 0 2 Ex -0.739697670 -7.516559363 6.776861693 2 1: GGA PBE 0 3 Ex 0.037659547 11.849749535 11.812089988 2 1: GGA PBE 0 4 Ex 0.014040023 2.206478536 2.192438513 2 1: GGA RPBE 0 1 Ex -1.013094792 6.556895112 7.569989904 2 1: GGA RPBE 0 2 Ex -0.721512556 -8.291502465 7.569989909 2 1: GGA RPBE 0 3 Ex 0.078230267 13.764087036 13.685856769 2 1: GGA RPBE 0 4 Ex 0.029165374 1.160269022 1.131103648 2 1: GGA revPBE 0 1 Ex -0.845383176 10.776389254 11.621772431 2 1: GGA revPBE 0 2 Ex -0.667711955 -12.289484390 11.621772435 2 1: GGA revPBE 0 3 Ex 0.047668429 20.076497510 20.028829081 2 1: GGA revPBE 0 4 Ex 0.017771479 4.389069617 4.371298138 2 1: GGA LYP 0 1 Ex -0.630611853 15.288351708 15.918963561 2 1: GGA LYP 0 1 Ec -0.223333123 -2.159127314 1.935794190 2 1: GGA LYP 0 2 Ex -0.608062076 -16.527025636 15.918963560 2 1: GGA LYP 0 2 Ec -0.030865829 1.904928361 1.935794190 2 1: GGA LYP 0 3 Ex 0.006050009 26.645348147 26.639298138 2 1: GGA LYP 0 3 Ec 0.051638152 -3.135803293 3.187441446 2 1: GGA LYP 0 4 Ex 0.002255531 8.122983813 8.120728283 2 1: GGA LYP 0 4 Ec 0.019251449 -1.107673996 1.126925445 2 1: GGA WC 0 1 Ex -0.804562627 7.470021141 8.274583769 2 1: GGA WC 0 2 Ex -0.647775388 -8.922359160 8.274583772 2 1: GGA WC 0 3 Ex 0.042065346 14.402690336 14.360624990 2 1: GGA WC 0 4 Ex 0.015682569 2.858961344 2.843278775 2 1: GGA PBEJsJrLO 0 1 Ex -0.803676677 6.626129105 7.429805781 2 1: GGA PBEJsJrLO 0 2 Ex -0.682939749 -8.112745534 7.429805785 2 1: GGA PBEJsJrLO 0 3 Ex 0.032393201 12.859157011 12.826763809 2 1: GGA PBEJsJrLO 0 4 Ex 0.012076654 2.746776164 2.734699510 2 1: GGA PBEJsJrHEG 0 1 Ex -0.821405932 3.825149933 4.646555865 2 1: GGA PBEJsJrHEG 0 2 Ex -0.723917798 -5.370473666 4.646555868 2 1: GGA PBEJsJrHEG 0 3 Ex 0.026155650 8.125936329 8.099780680 2 1: GGA PBEJsJrHEG 0 4 Ex 0.009751204 1.510797292 1.501046088 2 1: GGA PBEGcGxLO 0 1 Ex -0.764211204 6.855777735 7.619988939 2 1: GGA PBEGcGxLO 0 2 Ex -0.659620263 -8.279609205 7.619988942 2 1: GGA PBEGcGxLO 0 3 Ex 0.028061302 13.111697301 13.083635999 2 1: GGA PBEGcGxLO 0 4 Ex 0.010461659 3.006835610 2.996373951 2 1: GGA PBEGcGxHEG 0 1 Ex -0.792467951 4.130967202 4.923435152 2 1: GGA PBEGcGxHEG 0 2 Ex -0.701067214 -5.624502370 4.923435155 2 1: GGA PBEGcGxHEG 0 3 Ex 0.024522427 8.562889650 8.538367224 2 1: GGA PBEGcGxHEG 0 4 Ex 0.009142315 1.717824996 1.708682681 2 1: GGA PBESOL 0 1 Ex -0.764211204 6.855777735 7.619988939 2 1: GGA PBESOL 0 2 Ex -0.659620263 -8.279609205 7.619988942 2 1: GGA PBESOL 0 3 Ex 0.028061302 13.111697301 13.083635999 2 1: GGA PBESOL 0 4 Ex 0.010461659 3.006835610 2.996373951 2 1: GGA AM05 0 1 Ex -0.562765355 9.722285912 10.285051267 2 1: GGA AM05 0 1 Ec -0.058362081 -0.099091372 0.040729292 2 1: GGA AM05 0 2 Ex -0.565677184 -10.850728451 10.285051267 2 1: GGA AM05 0 2 Ec -0.060137286 -0.019407994 0.040729292 2 1: GGA AM05 0 3 Ex -0.000781231 17.141783327 17.142564558 2 1: GGA AM05 0 3 Ec -0.000476280 -0.073806995 0.073330715 2 1: GGA AM05 0 4 Ex -0.000291254 5.430865496 5.431156751 2 1: GGA AM05 0 4 Ec -0.000177564 -0.007079151 0.006901587 2 1: GGA PW86 0 1 Ex -0.812030077 7.916928479 8.728958555 2 1: GGA PW86 0 2 Ex -0.744759818 -9.473718377 8.728958559 2 1: GGA PW86 0 3 Ex 0.018048323 14.821367249 14.803318926 2 1: GGA PW86 0 4 Ex 0.006728676 3.933886707 3.927158031 2 1: GGA B88 0 1 Ex -0.630405052 15.285934277 15.916339329 2 1: GGA B88 0 2 Ex -0.607875386 -16.524214718 15.916339332 2 1: GGA B88 0 3 Ex 0.006044613 26.640959069 26.634914456 2 1: GGA B88 0 4 Ex 0.002253519 8.121622205 8.119368686 2 1: GGA C09 0 1 Ex -0.547558800 14.764393092 15.311951893 2 1: GGA C09 0 2 Ex -0.520160939 -15.832112835 15.311951896 2 1: GGA C09 0 3 Ex 0.007350729 25.635275006 25.627924277 2 1: GGA C09 0 4 Ex 0.002740458 7.801962137 7.799221679 2 1: GGA BH 0 1 Ex -0.791783293 10.597216288 11.388999582 2 1: GGA BH 0 2 Ex -0.529780247 -11.918779833 11.388999586 2 1: GGA BH 0 3 Ex 0.070294297 20.049052507 19.978758209 2 1: GGA BH 0 4 Ex 0.026206730 3.368230939 3.342024209 2 1: 1: iSpin dens gradDens 1: 1 1.157442854 5.243499041 5.798281355 -0.387231740 1: 2 0.400422679 5.005007517 -7.229430005 -6.531131039 1: 3 -0.248528978 -1.246000562 1.069700836 -0.783946036 1: 4 -0.027922955 3.467743124 -5.628480285 6.276426037 1: GGA PW91 0 1 Ex -1.306529550 -1.293465420 0.013064130 2 1: GGA PW91 0 2 Ex -1.940639938 -1.953704073 0.013064134 2 1: GGA PW91 0 3 Ex -0.208177816 -0.190731424 0.017446392 2 1: GGA PW91 0 4 Ex -0.023389384 -0.001580603 0.021808781 2 1: GGA PBE 0 1 Ex -1.239762139 -1.277628846 0.037866708 2 1: GGA PBE 0 2 Ex -1.324929483 -1.287062782 0.037866701 2 1: GGA PBE 0 3 Ex -0.027960355 -0.090532405 0.062572050 2 1: GGA PBE 0 4 Ex -0.003141427 0.040479729 0.043621156 2 1: GGA RPBE 0 1 Ex -1.237498869 -1.271743381 0.034244511 2 1: GGA RPBE 0 2 Ex -1.508760593 -1.474516088 0.034244505 2 1: GGA RPBE 0 3 Ex -0.089054957 -0.146339296 0.057284339 2 1: GGA RPBE 0 4 Ex -0.010005584 0.035652908 0.045658492 2 1: GGA revPBE 0 1 Ex -1.237140958 -1.286446199 0.049305241 2 1: GGA revPBE 0 2 Ex -1.445823761 -1.396518527 0.049305234 2 1: GGA revPBE 0 3 Ex -0.068510359 -0.149322940 0.080812581 2 1: GGA revPBE 0 4 Ex -0.007697339 0.043218907 0.050916245 2 1: GGA LYP 0 1 Ex -1.210977690 -1.310939626 0.099961936 2 1: GGA LYP 0 1 Ec -0.099689163 -0.082908593 0.016780570 2 1: GGA LYP 0 2 Ex -0.901412397 -0.801450461 0.099961936 2 1: GGA LYP 0 2 Ec -0.368123699 -0.384904269 0.016780570 2 1: GGA LYP 0 3 Ex 0.101629981 -0.058403201 0.160033182 2 1: GGA LYP 0 3 Ec -0.088126794 -0.062906703 0.025220091 2 1: GGA LYP 0 4 Ex 0.011418425 0.080762155 0.069343731 2 1: GGA LYP 0 4 Ec -0.009901302 -0.006904068 0.002997234 2 1: GGA WC 0 1 Ex -1.272403955 -1.303249436 0.030845481 2 1: GGA WC 0 2 Ex -1.315533324 -1.284687849 0.030845475 2 1: GGA WC 0 3 Ex -0.014159329 -0.064954354 0.050795025 2 1: GGA WC 0 4 Ex -0.001590842 0.032384951 0.033975793 2 1: GGA PBEJsJrLO 0 1 Ex -1.253601992 -1.286166600 0.032564609 2 1: GGA PBEJsJrLO 0 2 Ex -1.262200443 -1.229635840 0.032564603 2 1: GGA PBEJsJrLO 0 3 Ex -0.002822863 -0.056270336 0.053447472 2 1: GGA PBEJsJrLO 0 4 Ex -0.000317157 0.033963162 0.034280319 2 1: GGA PBEJsJrHEG 0 1 Ex -1.255270440 -1.281316471 0.026046031 2 1: GGA PBEJsJrHEG 0 2 Ex -1.189773818 -1.163727792 0.026046026 2 1: GGA PBEJsJrHEG 0 3 Ex 0.021502476 -0.021539506 0.043041982 2 1: GGA PBEJsJrHEG 0 4 Ex 0.002415866 0.032444524 0.030028658 2 1: GGA PBEGcGxLO 0 1 Ex -1.259811846 -1.290314163 0.030502317 2 1: GGA PBEGcGxLO 0 2 Ex -1.222216199 -1.191713887 0.030502312 2 1: GGA PBEGcGxLO 0 3 Ex 0.012342614 -0.037500269 0.049842882 2 1: GGA PBEGcGxLO 0 4 Ex 0.001386729 0.031539731 0.030153002 2 1: GGA PBEGcGxHEG 0 1 Ex -1.260693933 -1.284566428 0.023872495 2 1: GGA PBEGcGxHEG 0 2 Ex -1.167422226 -1.143549735 0.023872491 2 1: GGA PBEGcGxHEG 0 3 Ex 0.030621010 -0.008692819 0.039313829 2 1: GGA PBEGcGxHEG 0 4 Ex 0.003440360 0.029749906 0.026309546 2 1: GGA PBESOL 0 1 Ex -1.259811846 -1.290314163 0.030502317 2 1: GGA PBESOL 0 2 Ex -1.222216199 -1.191713887 0.030502312 2 1: GGA PBESOL 0 3 Ex 0.012342614 -0.037500269 0.049842882 2 1: GGA PBESOL 0 4 Ex 0.001386729 0.031539731 0.030153002 2 1: GGA AM05 0 1 Ex -1.246024563 -1.300253436 0.054228873 2 1: GGA AM05 0 1 Ec -0.064979526 -0.063870983 0.001108543 2 1: GGA AM05 0 2 Ex -0.785608917 -0.731380044 0.054228873 2 1: GGA AM05 0 2 Ec -0.102803853 -0.103912396 0.001108543 2 1: GGA AM05 0 3 Ex 0.151154003 0.065295554 0.085858449 2 1: GGA AM05 0 3 Ec -0.012417689 -0.010565070 0.001852619 2 1: GGA AM05 0 4 Ex 0.016982593 0.046067519 0.029084926 2 1: GGA AM05 0 4 Ec -0.001395164 -0.002857568 0.001462404 2 1: GGA PW86 0 1 Ex -1.183588422 -1.252296902 0.068708480 2 1: GGA PW86 0 2 Ex -1.142943430 -1.074234957 0.068708473 2 1: GGA PW86 0 3 Ex 0.013343711 -0.098600295 0.111944006 2 1: GGA PW86 0 4 Ex 0.001499205 0.066480570 0.064981365 2 1: GGA B88 0 1 Ex -1.209814655 -1.309740543 0.099925888 2 1: GGA B88 0 2 Ex -0.900869637 -0.800943758 0.099925879 2 1: GGA B88 0 3 Ex 0.101426345 -0.058548398 0.159974743 2 1: GGA B88 0 4 Ex 0.011395546 0.080707621 0.069312075 2 1: GGA C09 0 1 Ex -1.279414282 -1.318526051 0.039111769 2 1: GGA C09 0 2 Ex -1.362583068 -1.323471307 0.039111761 2 1: GGA C09 0 3 Ex -0.027304231 -0.090330239 0.063026009 2 1: GGA C09 0 4 Ex -0.003067710 0.027716491 0.030784201 2 1: GGA BH 0 1 Ex -1.259183263 -1.303846309 0.044663045 2 1: GGA BH 0 2 Ex -1.181360573 -1.136697534 0.044663039 2 1: GGA BH 0 3 Ex 0.025549113 -0.046285449 0.071834562 2 1: GGA BH 0 4 Ex 0.002870517 0.036805052 0.033934535 2 1: 1: iSpin dens gradDens 1: 1 1.663695501 -9.347527093 -12.697244706 12.218041258 1: 2 1.456074817 -14.772415772 -4.623171232 11.387846885 1: 3 -0.539160501 7.620434049 7.612442849 0.265782624 1: 4 0.223094567 -10.315408497 8.123440397 -1.209965971 1: GGA PW91 0 1 Ex -1.334151495 -1.262740423 0.071411072 2 1: GGA PW91 0 2 Ex -1.281577476 -1.352988553 0.071411077 2 1: GGA PW91 0 3 Ex 0.136527024 0.117613239 0.018913785 2 1: GGA PW91 0 4 Ex -0.056492338 -0.135430952 0.078938614 2 1: GGA PBE 0 1 Ex -1.343315571 -1.272800239 0.070515332 2 1: GGA PBE 0 2 Ex -1.297714121 -1.368229458 0.070515337 2 1: GGA PBE 0 3 Ex 0.118420286 0.101513942 0.016906344 2 1: GGA PBE 0 4 Ex -0.049000107 -0.122670460 0.073670352 2 1: GGA RPBE 0 1 Ex -1.222852532 -1.125380241 0.097472291 2 1: GGA RPBE 0 2 Ex -1.178910974 -1.276383271 0.097472297 2 1: GGA RPBE 0 3 Ex 0.114109788 0.088388348 0.025721439 2 1: GGA RPBE 0 4 Ex -0.047216504 -0.154734220 0.107517717 2 1: GGA revPBE 0 1 Ex -1.235272192 -1.142454775 0.092817417 2 1: GGA revPBE 0 2 Ex -1.185747587 -1.278565010 0.092817423 2 1: GGA revPBE 0 3 Ex 0.128608142 0.103107291 0.025500851 2 1: GGA revPBE 0 4 Ex -0.053215652 -0.158034260 0.104818608 2 1: GGA LYP 0 1 Ex -1.281836721 -1.201334887 0.080501834 2 1: GGA LYP 0 1 Ec -0.090201250 -0.081087275 0.009113975 2 1: GGA LYP 0 2 Ex -1.221240542 -1.301742377 0.080501834 2 1: GGA LYP 0 2 Ec -0.109510985 -0.118624960 0.009113975 2 1: GGA LYP 0 3 Ex 0.157359399 0.133420869 0.023938530 2 1: GGA LYP 0 3 Ec -0.050144551 -0.043668350 0.006476202 2 1: GGA LYP 0 4 Ex -0.065112387 -0.160424584 0.095312197 2 1: GGA LYP 0 4 Ec 0.020748881 0.032159232 0.011410351 2 1: GGA WC 0 1 Ex -1.331146498 -1.272472291 0.058674207 2 1: GGA WC 0 2 Ex -1.263492049 -1.322166262 0.058674213 2 1: GGA WC 0 3 Ex 0.175688692 0.156886428 0.018802265 2 1: GGA WC 0 4 Ex -0.072696706 -0.145439086 0.072742380 2 1: GGA PBEJsJrLO 0 1 Ex -1.312118229 -1.250405763 0.061712466 2 1: GGA PBEJsJrLO 0 2 Ex -1.258262783 -1.319975255 0.061712471 2 1: GGA PBEJsJrLO 0 3 Ex 0.139854702 0.123208179 0.016646523 2 1: GGA PBEJsJrLO 0 4 Ex -0.057869269 -0.126815555 0.068946285 2 1: GGA PBEJsJrHEG 0 1 Ex -1.375757946 -1.327288740 0.048469206 2 1: GGA PBEJsJrHEG 0 2 Ex -1.323993569 -1.372462780 0.048469211 2 1: GGA PBEJsJrHEG 0 3 Ex 0.134424503 0.122820385 0.011604117 2 1: GGA PBEJsJrHEG 0 4 Ex -0.055622354 -0.106220128 0.050597774 2 1: GGA PBEGcGxLO 0 1 Ex -1.307427142 -1.251364307 0.056062835 2 1: GGA PBEGcGxLO 0 2 Ex -1.249673051 -1.305735891 0.056062840 2 1: GGA PBEGcGxLO 0 3 Ex 0.149978913 0.134002985 0.015975928 2 1: GGA PBEGcGxLO 0 4 Ex -0.062058479 -0.126755228 0.064696749 2 1: GGA PBEGcGxHEG 0 1 Ex -1.361117804 -1.315725943 0.045391861 2 1: GGA PBEGcGxHEG 0 2 Ex -1.306171803 -1.351563669 0.045391866 2 1: GGA PBEGcGxHEG 0 3 Ex 0.142686716 0.131061137 0.011625579 2 1: GGA PBEGcGxHEG 0 4 Ex -0.059041104 -0.108258794 0.049217690 2 1: GGA PBESOL 0 1 Ex -1.307427142 -1.251364307 0.056062835 2 1: GGA PBESOL 0 2 Ex -1.249673051 -1.305735891 0.056062840 2 1: GGA PBESOL 0 3 Ex 0.149978913 0.134002985 0.015975928 2 1: GGA PBESOL 0 4 Ex -0.062058479 -0.126755228 0.064696749 2 1: GGA AM05 0 1 Ex -1.264579144 -1.222901978 0.041677166 2 1: GGA AM05 0 1 Ec -0.079709648 -0.080358938 0.000649291 2 1: GGA AM05 0 2 Ex -1.196575072 -1.238252238 0.041677167 2 1: GGA AM05 0 2 Ec -0.085322300 -0.084673009 0.000649291 2 1: GGA AM05 0 3 Ex 0.176596614 0.161955004 0.014641610 2 1: GGA AM05 0 3 Ec -0.014575234 -0.014474527 0.000100707 2 1: GGA AM05 0 4 Ex -0.073072387 -0.127850497 0.054778110 2 1: GGA AM05 0 4 Ec 0.006030960 0.006576471 0.000545511 2 1: GGA PW86 0 1 Ex -1.417357797 -1.350725157 0.066632640 2 1: GGA PW86 0 2 Ex -1.368822007 -1.435454652 0.066632645 2 1: GGA PW86 0 3 Ex 0.126040335 0.110447441 0.015592894 2 1: GGA PW86 0 4 Ex -0.052153142 -0.120842541 0.068689399 2 1: GGA B88 0 1 Ex -1.280131096 -1.199691040 0.080440057 2 1: GGA B88 0 2 Ex -1.219739699 -1.300179761 0.080440062 2 1: GGA B88 0 3 Ex 0.156827611 0.132898169 0.023929442 2 1: GGA B88 0 4 Ex -0.064892342 -0.160153837 0.095261495 2 1: GGA C09 0 1 Ex -1.222939817 -1.159809120 0.063130697 2 1: GGA C09 0 2 Ex -1.150814951 -1.213945652 0.063130702 2 1: GGA C09 0 3 Ex 0.187297710 0.164992603 0.022305107 2 1: GGA C09 0 4 Ex -0.077500302 -0.160781819 0.083281518 2 1: GGA BH 0 1 Ex -1.140330557 -1.063347079 0.076983478 2 1: GGA BH 0 2 Ex -1.055446660 -1.132430142 0.076983483 2 1: GGA BH 0 3 Ex 0.220431045 0.190202025 0.030229021 2 1: GGA BH 0 4 Ex -0.091210258 -0.200087750 0.108877492 2 1: 1: iSpin dens gradDens 1: 1 0.014854966 -0.095674077 0.005876470 0.129231542 1: 2 0.012842032 0.054351010 -0.022479325 -0.132773380 1: 3 -0.000802444 0.029439843 -0.094981644 -0.031796374 1: 4 -0.001431423 -0.016100607 0.058272129 -0.094314102 1: GGA PW91 0 1 Ex -0.705952749 -0.080241447 0.625711301 2 1: GGA PW91 0 2 Ex -0.706220153 -1.331931460 0.625711307 2 1: GGA PW91 0 3 Ex -0.000106599 0.244268708 0.244375308 2 1: GGA PW91 0 4 Ex -0.000190155 0.302767253 0.302957408 2 1: GGA PBE 0 1 Ex -0.477502720 -0.568201429 0.090698710 2 1: GGA PBE 0 2 Ex -0.471905467 -0.381206764 0.090698702 2 1: GGA PBE 0 3 Ex 0.002231312 -0.033609910 0.035841221 2 1: GGA PBE 0 4 Ex 0.003980278 -0.039699812 0.043680090 2 1: GGA RPBE 0 1 Ex -0.547705028 -0.550344128 0.002639100 2 1: GGA RPBE 0 2 Ex -0.522713460 -0.520074367 0.002639093 2 1: GGA RPBE 0 3 Ex 0.009962740 0.008907608 0.001055131 2 1: GGA RPBE 0 4 Ex 0.017771824 0.016507701 0.001264123 2 1: GGA revPBE 0 1 Ex -0.527027692 -0.721892438 0.194864746 2 1: GGA revPBE 0 2 Ex -0.536800211 -0.341935473 0.194864738 2 1: GGA revPBE 0 3 Ex -0.003895757 -0.080862334 0.076966577 2 1: GGA revPBE 0 4 Ex -0.006949364 -0.100816488 0.093867124 2 1: GGA LYP 0 1 Ex -0.313413667 -1.296946854 0.983533186 2 1: GGA LYP 0 1 Ec -0.121535013 0.109775898 0.231310911 2 1: GGA LYP 0 2 Ex -0.313278258 0.670254928 0.983533187 2 1: GGA LYP 0 2 Ec -0.047015515 -0.278326426 0.231310911 2 1: GGA LYP 0 3 Ex 0.000053980 -0.385416269 0.385470249 2 1: GGA LYP 0 3 Ec 0.029706754 0.116227041 0.086520287 2 1: GGA LYP 0 4 Ex 0.000096291 -0.475357347 0.475453638 2 1: GGA LYP 0 4 Ec 0.052991770 0.167129297 0.114137527 2 1: GGA WC 0 1 Ex -0.472250449 -0.566722067 0.094471618 2 1: GGA WC 0 2 Ex -0.467983777 -0.373512166 0.094471611 2 1: GGA WC 0 3 Ex 0.001700883 -0.035639754 0.037340637 2 1: GGA WC 0 4 Ex 0.003034085 -0.042458266 0.045492351 2 1: GGA PBEJsJrLO 0 1 Ex -0.453032289 -0.573186081 0.120153792 2 1: GGA PBEJsJrLO 0 2 Ex -0.453173275 -0.333019490 0.120153785 2 1: GGA PBEJsJrLO 0 3 Ex -0.000056203 -0.047517900 0.047461697 2 1: GGA PBEJsJrLO 0 4 Ex -0.000100257 -0.057976559 0.057876302 2 1: GGA PBEJsJrHEG 0 1 Ex -0.423453121 -0.485520936 0.062067815 2 1: GGA PBEJsJrHEG 0 2 Ex -0.415028432 -0.352960623 0.062067809 2 1: GGA PBEJsJrHEG 0 3 Ex 0.003358452 -0.021168849 0.024527301 2 1: GGA PBEJsJrHEG 0 4 Ex 0.005990904 -0.023900626 0.029891531 2 1: GGA PBEGcGxLO 0 1 Ex -0.437550587 -0.575829969 0.138279383 2 1: GGA PBEGcGxLO 0 2 Ex -0.440913870 -0.302634494 0.138279376 2 1: GGA PBEGcGxLO 0 3 Ex -0.001340753 -0.055946903 0.054606151 2 1: GGA PBEGcGxLO 0 4 Ex -0.002391673 -0.069007379 0.066615705 2 1: GGA PBEGcGxHEG 0 1 Ex -0.414711618 -0.487382088 0.072670470 2 1: GGA PBEGcGxHEG 0 2 Ex -0.408403115 -0.335732651 0.072670464 2 1: GGA PBEGcGxHEG 0 3 Ex 0.002514848 -0.026196406 0.028711253 2 1: GGA PBEGcGxHEG 0 4 Ex 0.004486058 -0.030514957 0.035001015 2 1: GGA PBESOL 0 1 Ex -0.437550587 -0.575829969 0.138279383 2 1: GGA PBESOL 0 2 Ex -0.440913870 -0.302634494 0.138279376 2 1: GGA PBESOL 0 3 Ex -0.001340753 -0.055946903 0.054606151 2 1: GGA PBESOL 0 4 Ex -0.002391673 -0.069007379 0.066615705 2 1: GGA AM05 0 1 Ex -0.266031028 -0.929756065 0.663725038 2 1: GGA AM05 0 1 Ec -0.040008830 -0.039517879 0.000490951 2 1: GGA AM05 0 2 Ex -0.263246796 0.400478242 0.663725038 2 1: GGA AM05 0 2 Ec -0.043554693 -0.044045644 0.000490951 2 1: GGA AM05 0 3 Ex 0.001109917 -0.259017345 0.260127263 2 1: GGA AM05 0 3 Ec -0.001413537 -0.001219510 0.000194028 2 1: GGA AM05 0 4 Ex 0.001979903 -0.318875426 0.320855329 2 1: GGA AM05 0 4 Ec -0.002521509 -0.002285081 0.000236428 2 1: GGA PW86 0 1 Ex -0.409028673 -0.809367683 0.400339010 2 1: GGA PW86 0 2 Ex -0.405030887 -0.004691886 0.400339002 2 1: GGA PW86 0 3 Ex 0.001593693 -0.155482818 0.157076512 2 1: GGA PW86 0 4 Ex 0.002842877 -0.190589021 0.193431898 2 1: GGA B88 0 1 Ex -0.313393169 -1.296895353 0.983502184 2 1: GGA B88 0 2 Ex -0.313259204 0.670242969 0.983502173 2 1: GGA B88 0 3 Ex 0.000053404 -0.385404653 0.385458057 2 1: GGA B88 0 4 Ex 0.000095264 -0.475343441 0.475438705 2 1: GGA C09 0 1 Ex -0.494134182 -0.740013529 0.245879348 2 1: GGA C09 0 2 Ex -0.555219094 -0.309339755 0.245879339 2 1: GGA C09 0 3 Ex -0.024351136 -0.122245897 0.097894760 2 1: GGA C09 0 4 Ex -0.043438264 -0.161442776 0.118004512 2 1: GGA BH 0 1 Ex -0.421322037 -0.804925195 0.383603158 2 1: GGA BH 0 2 Ex -0.416224262 -0.032621112 0.383603150 2 1: GGA BH 0 3 Ex 0.002032198 -0.148480312 0.150512510 2 1: GGA BH 0 4 Ex 0.003625093 -0.181719163 0.185344256 2 1: 1: iSpin dens gradDens 1: 1 1.268264648 2.182734286 -7.650004128 1.239045058 1: 2 0.468416141 6.316335171 -1.421398893 -5.137917610 1: 3 0.118840048 -1.683222067 -2.257247274 3.410812779 1: 4 0.346921040 3.166481632 -5.909019704 1.656750813 1: GGA PW91 0 1 Ex -1.320533445 -1.248049669 0.072483776 2 1: GGA PW91 0 2 Ex -1.585426793 -1.657910602 0.072483809 2 1: GGA PW91 0 3 Ex 0.039357376 0.045750131 0.006392755 2 1: GGA PW91 0 4 Ex 0.114893102 0.029145228 0.085747873 2 1: GGA PBE 0 1 Ex -1.252727264 -1.187688021 0.065039243 2 1: GGA PBE 0 2 Ex -1.245281032 -1.310320308 0.065039276 2 1: GGA PBE 0 3 Ex -0.001106348 -0.035625026 0.034518678 2 1: GGA PBE 0 4 Ex -0.003229679 -0.066381154 0.063151474 2 1: GGA RPBE 0 1 Ex -1.235545129 -1.151241858 0.084303271 2 1: GGA RPBE 0 2 Ex -1.457400729 -1.541704033 0.084303304 2 1: GGA RPBE 0 3 Ex 0.032962905 0.008037528 0.024925377 2 1: GGA RPBE 0 4 Ex 0.096226191 0.007581248 0.088644943 2 1: GGA revPBE 0 1 Ex -1.222597159 -1.150518783 0.072078376 2 1: GGA revPBE 0 2 Ex -1.286349527 -1.358427937 0.072078410 2 1: GGA revPBE 0 3 Ex 0.009472212 -0.045496520 0.054968731 2 1: GGA revPBE 0 4 Ex 0.027651533 -0.036609228 0.064260762 2 1: GGA LYP 0 1 Ex -1.205921722 -1.160228700 0.045693021 2 1: GGA LYP 0 1 Ec -0.047438708 -0.007279758 0.040158950 2 1: GGA LYP 0 2 Ex -0.881895073 -0.927588094 0.045693022 2 1: GGA LYP 0 2 Ec -0.170494078 -0.210653028 0.040158950 2 1: GGA LYP 0 3 Ex -0.048143295 -0.157763744 0.109620449 2 1: GGA LYP 0 3 Ec 0.018283345 0.033981460 0.015698115 2 1: GGA LYP 0 4 Ex -0.140541191 -0.155664080 0.015122889 2 1: GGA LYP 0 4 Ec 0.053373228 0.001701231 0.051671997 2 1: GGA WC 0 1 Ex -1.303028493 -1.258989943 0.044038550 2 1: GGA WC 0 2 Ex -1.224258421 -1.268297003 0.044038582 2 1: GGA WC 0 3 Ex -0.011703515 -0.043144302 0.031440787 2 1: GGA WC 0 4 Ex -0.034165214 -0.074161822 0.039996609 2 1: GGA PBEJsJrLO 0 1 Ex -1.255862361 -1.206661883 0.049200477 2 1: GGA PBEJsJrLO 0 2 Ex -1.171705755 -1.220906264 0.049200508 2 1: GGA PBEJsJrLO 0 3 Ex -0.012503837 -0.047818684 0.035314847 2 1: GGA PBEJsJrLO 0 4 Ex -0.036501534 -0.081121634 0.044620100 2 1: GGA PBEJsJrHEG 0 1 Ex -1.273686082 -1.228909748 0.044776334 2 1: GGA PBEJsJrHEG 0 2 Ex -1.145079523 -1.189855889 0.044776365 2 1: GGA PBEJsJrHEG 0 3 Ex -0.019108130 -0.042803298 0.023695167 2 1: GGA PBEJsJrHEG 0 4 Ex -0.055780964 -0.099281389 0.043500425 2 1: GGA PBEGcGxLO 0 1 Ex -1.259464446 -1.218332988 0.041131458 2 1: GGA PBEGcGxLO 0 2 Ex -1.128383792 -1.169515280 0.041131489 2 1: GGA PBEGcGxLO 0 3 Ex -0.019475727 -0.055385401 0.035909674 2 1: GGA PBEGcGxLO 0 4 Ex -0.056854062 -0.091968582 0.035114520 2 1: GGA PBEGcGxHEG 0 1 Ex -1.274268367 -1.235525782 0.038742584 2 1: GGA PBEGcGxHEG 0 2 Ex -1.118201808 -1.156944424 0.038742615 2 1: GGA PBEGcGxHEG 0 3 Ex -0.023188088 -0.047141113 0.023953026 2 1: GGA PBEGcGxHEG 0 4 Ex -0.067691284 -0.104147781 0.036456497 2 1: GGA PBESOL 0 1 Ex -1.259464446 -1.218332988 0.041131458 2 1: GGA PBESOL 0 2 Ex -1.128383792 -1.169515280 0.041131489 2 1: GGA PBESOL 0 3 Ex -0.019475727 -0.055385401 0.035909674 2 1: GGA PBESOL 0 4 Ex -0.056854062 -0.091968582 0.035114520 2 1: GGA AM05 0 1 Ex -1.221561503 -1.211447630 0.010113873 2 1: GGA AM05 0 1 Ec -0.064280550 -0.065490303 0.001209753 2 1: GGA AM05 0 2 Ex -0.789677193 -0.799791066 0.010113872 2 1: GGA AM05 0 2 Ec -0.104735209 -0.103525456 0.001209753 2 1: GGA AM05 0 3 Ex -0.064168591 -0.132609399 0.068440807 2 1: GGA AM05 0 3 Ec 0.006010680 0.006372259 0.000361579 2 1: GGA AM05 0 4 Ex -0.187322665 -0.175536912 0.011785753 2 1: GGA AM05 0 4 Ec 0.017546538 0.018817258 0.001270720 2 1: GGA PW86 0 1 Ex -1.243411466 -1.178788696 0.064622770 2 1: GGA PW86 0 2 Ex -1.105745578 -1.170368382 0.064622804 2 1: GGA PW86 0 3 Ex -0.020454149 -0.081106336 0.060652187 2 1: GGA PW86 0 4 Ex -0.059710298 -0.113429468 0.053719170 2 1: GGA B88 0 1 Ex -1.204639046 -1.158986262 0.045652783 2 1: GGA B88 0 2 Ex -0.881329334 -0.926982150 0.045652816 2 1: GGA B88 0 3 Ex -0.048036773 -0.157622123 0.109585350 2 1: GGA B88 0 4 Ex -0.140230232 -0.155318774 0.015088543 2 1: GGA C09 0 1 Ex -1.238037800 -1.210963971 0.027073829 2 1: GGA C09 0 2 Ex -1.007512459 -1.034586319 0.027073861 2 1: GGA C09 0 3 Ex -0.034251039 -0.107944833 0.073693794 2 1: GGA C09 0 4 Ex -0.099986548 -0.105952494 0.005965946 2 1: GGA BH 0 1 Ex -1.244976416 -1.208061763 0.036914652 2 1: GGA BH 0 2 Ex -1.135028512 -1.171943194 0.036914683 2 1: GGA BH 0 3 Ex -0.016335861 -0.068471761 0.052135900 2 1: GGA BH 0 4 Ex -0.047688082 -0.072383147 0.024695065 2 1: 1: iSpin dens gradDens 1: 1 0.190895270 1.785903557 1.053392623 -1.541000349 1: 2 0.224452645 1.410275062 1.314779811 -0.813471087 1: 3 -0.166351647 -1.374809239 0.262073029 -0.872320041 1: 4 0.090033783 -1.425364930 -0.779326307 -0.957317739 1: GGA PW91 0 1 Ex -0.387738769 -0.410864110 0.023125341 2 1: GGA PW91 0 2 Ex -0.460120689 -0.436995341 0.023125349 2 1: GGA PW91 0 3 Ex 0.358813874 0.415706952 0.056893078 2 1: GGA PW91 0 4 Ex -0.194199283 -0.093389971 0.100809311 2 1: GGA PBE 0 1 Ex -0.691872148 -0.715945073 0.024072925 2 1: GGA PBE 0 2 Ex -0.712866985 -0.688794052 0.024072933 2 1: GGA PBE 0 3 Ex 0.104076251 0.163327623 0.059251372 2 1: GGA PBE 0 4 Ex -0.056328740 0.048661298 0.104990039 2 1: GGA RPBE 0 1 Ex -0.672665906 -0.702632512 0.029966606 2 1: GGA RPBE 0 2 Ex -0.689828445 -0.659861830 0.029966614 2 1: GGA RPBE 0 3 Ex 0.085078660 0.158835089 0.073756429 2 1: GGA RPBE 0 4 Ex -0.046046756 0.084645324 0.130692080 2 1: GGA revPBE 0 1 Ex -0.754658305 -0.783068189 0.028409884 2 1: GGA revPBE 0 2 Ex -0.760296961 -0.731887068 0.028409893 2 1: GGA revPBE 0 3 Ex 0.027952121 0.097879353 0.069927232 2 1: GGA revPBE 0 4 Ex -0.015128406 0.108778738 0.123907143 2 1: GGA LYP 0 1 Ex -0.876515705 -0.891593431 0.015077725 2 1: GGA LYP 0 1 Ec -1.249485158 -1.289280605 0.039795447 2 1: GGA LYP 0 2 Ex -0.868220647 -0.853142922 0.015077725 2 1: GGA LYP 0 2 Ec -1.124809799 -1.085014352 0.039795447 2 1: GGA LYP 0 3 Ex -0.041120517 0.006243327 0.047363844 2 1: GGA LYP 0 3 Ec -0.618044514 -0.532353952 0.085690562 2 1: GGA LYP 0 4 Ex 0.022255480 0.106957786 0.084702306 2 1: GGA LYP 0 4 Ec 0.334501563 0.485412147 0.150910584 2 1: GGA WC 0 1 Ex -0.710644857 -0.727628815 0.016983958 2 1: GGA WC 0 2 Ex -0.735357763 -0.718373797 0.016983965 2 1: GGA WC 0 3 Ex 0.122507575 0.164311669 0.041804093 2 1: GGA WC 0 4 Ex -0.066304246 0.007770289 0.074074534 2 1: GGA PBEJsJrLO 0 1 Ex -0.695980218 -0.715156021 0.019175802 2 1: GGA PBEJsJrLO 0 2 Ex -0.717820542 -0.698644732 0.019175810 2 1: GGA PBEJsJrLO 0 3 Ex 0.108267521 0.155466111 0.047198590 2 1: GGA PBEJsJrLO 0 4 Ex -0.058597163 0.025036085 0.083633248 2 1: GGA PBEJsJrHEG 0 1 Ex -0.660511572 -0.677076707 0.016565135 2 1: GGA PBEJsJrHEG 0 2 Ex -0.691209652 -0.674644510 0.016565142 2 1: GGA PBEJsJrHEG 0 3 Ex 0.152177466 0.192949710 0.040772244 2 1: GGA PBEJsJrHEG 0 4 Ex -0.082362353 -0.010116272 0.072246081 2 1: GGA PBEGcGxLO 0 1 Ex -0.699293081 -0.715940626 0.016647545 2 1: GGA PBEGcGxLO 0 2 Ex -0.721811289 -0.705163736 0.016647552 2 1: GGA PBEGcGxLO 0 3 Ex 0.111627948 0.152604093 0.040976145 2 1: GGA PBEGcGxLO 0 4 Ex -0.060415912 0.012191550 0.072607462 2 1: GGA PBEGcGxHEG 0 1 Ex -0.661745596 -0.676453935 0.014708339 2 1: GGA PBEGcGxHEG 0 2 Ex -0.692699737 -0.677991390 0.014708347 2 1: GGA PBEGcGxHEG 0 3 Ex 0.153446815 0.189649105 0.036202289 2 1: GGA PBEGcGxHEG 0 4 Ex -0.083049357 -0.018900957 0.064148400 2 1: GGA PBESOL 0 1 Ex -0.699293081 -0.715940626 0.016647545 2 1: GGA PBESOL 0 2 Ex -0.721811289 -0.705163736 0.016647552 2 1: GGA PBESOL 0 3 Ex 0.111627948 0.152604093 0.040976145 2 1: GGA PBESOL 0 4 Ex -0.060415912 0.012191550 0.072607462 2 1: GGA AM05 0 1 Ex -0.810033112 -0.813997803 0.003964691 2 1: GGA AM05 0 1 Ec -0.101920521 -0.101549586 0.000370935 2 1: GGA AM05 0 2 Ex -0.815772352 -0.811807661 0.003964691 2 1: GGA AM05 0 2 Ec -0.091599013 -0.091969948 0.000370935 2 1: GGA AM05 0 3 Ex 0.028450734 0.044477748 0.016027014 2 1: GGA AM05 0 3 Ec -0.051166100 -0.052079082 0.000912982 2 1: GGA AM05 0 4 Ex -0.015398268 0.013475315 0.028873583 2 1: GGA AM05 0 4 Ec 0.027692407 0.026074657 0.001617751 2 1: GGA PW86 0 1 Ex -0.906595269 -0.930583105 0.023987837 2 1: GGA PW86 0 2 Ex -0.895303624 -0.871315779 0.023987845 2 1: GGA PW86 0 3 Ex -0.055975288 0.004723839 0.060699127 2 1: GGA PW86 0 4 Ex 0.030295263 0.137976115 0.107680852 2 1: GGA B88 0 1 Ex -0.876267868 -0.891339116 0.015071247 2 1: GGA B88 0 2 Ex -0.867948362 -0.852877104 0.015071258 2 1: GGA B88 0 3 Ex -0.041241711 0.006105873 0.047347584 2 1: GGA B88 0 4 Ex 0.022321073 0.106994529 0.084673456 2 1: GGA C09 0 1 Ex -0.775298902 -0.790783550 0.015484648 2 1: GGA C09 0 2 Ex -0.784676594 -0.769191938 0.015484656 2 1: GGA C09 0 3 Ex 0.046487382 0.084599571 0.038112190 2 1: GGA C09 0 4 Ex -0.025160165 0.042372405 0.067532570 2 1: GGA BH 0 1 Ex -0.893503986 -0.909104563 0.015600577 2 1: GGA BH 0 2 Ex -0.881838016 -0.866237431 0.015600585 2 1: GGA BH 0 3 Ex -0.057830908 -0.017800715 0.040030194 2 1: GGA BH 0 4 Ex 0.031299573 0.102354352 0.071054779 2 1: 1: iSpin dens gradDens 1: 1 0.642489047 7.433391926 -2.735702945 -4.561664597 1: 2 0.848708044 -5.736509947 -5.730668107 1.931483907 1: 3 -0.241927532 -3.052932435 -5.687600036 -3.109790256 1: 4 -0.514654019 1.084094035 6.465361454 0.523405384 1: GGA PW91 0 1 Ex -1.326687962 -1.354883534 0.028195572 2 1: GGA PW91 0 2 Ex -1.311038570 -1.282842990 0.028195580 2 1: GGA PW91 0 3 Ex -0.018359214 -0.205495809 0.187136595 2 1: GGA PW91 0 4 Ex -0.039055675 0.054562027 0.093617703 2 1: GGA PBE 0 1 Ex -1.114114704 -1.065425696 0.048689008 2 1: GGA PBE 0 2 Ex -1.159188930 -1.207877930 0.048689000 2 1: GGA PBE 0 3 Ex 0.052879203 -0.116259352 0.169138555 2 1: GGA PBE 0 4 Ex 0.112490274 0.182243883 0.069753609 2 1: GGA RPBE 0 1 Ex -1.223450724 -1.194523243 0.028927481 2 1: GGA RPBE 0 2 Ex -1.229357832 -1.258285304 0.028927472 2 1: GGA RPBE 0 3 Ex 0.006929973 -0.190296962 0.197226935 2 1: GGA RPBE 0 4 Ex 0.014742176 0.101658681 0.086916505 2 1: GGA revPBE 0 1 Ex -1.139943689 -1.061444142 0.078499548 2 1: GGA revPBE 0 2 Ex -1.172850337 -1.251349875 0.078499538 2 1: GGA revPBE 0 3 Ex 0.038604707 -0.138201139 0.176805846 2 1: GGA revPBE 0 4 Ex 0.082124045 0.149509420 0.067385376 2 1: GGA LYP 0 1 Ex -0.915541540 -0.737330304 0.178211236 2 1: GGA LYP 0 1 Ec -0.165193999 -0.175890905 0.010696905 2 1: GGA LYP 0 2 Ex -1.023887171 -1.202098408 0.178211237 2 1: GGA LYP 0 2 Ec -0.119404944 -0.108708039 0.010696905 2 1: GGA LYP 0 3 Ex 0.127106577 -0.004982730 0.132089307 2 1: GGA LYP 0 3 Ec -0.053717811 -0.162778917 0.109061106 2 1: GGA LYP 0 4 Ex 0.270394652 0.296782805 0.026388153 2 1: GGA LYP 0 4 Ec -0.114274250 -0.060863928 0.053410322 2 1: GGA WC 0 1 Ex -1.115411232 -1.069226794 0.046184438 2 1: GGA WC 0 2 Ex -1.171043510 -1.217227941 0.046184431 2 1: GGA WC 0 3 Ex 0.065265469 -0.061259503 0.126524972 2 1: GGA WC 0 4 Ex 0.138839659 0.189063343 0.050223684 2 1: GGA PBEJsJrLO 0 1 Ex -1.083033908 -1.032777976 0.050255933 2 1: GGA PBEJsJrLO 0 2 Ex -1.144123703 -1.194379629 0.050255925 2 1: GGA PBEJsJrLO 0 3 Ex 0.071668001 -0.049869758 0.121537759 2 1: GGA PBEJsJrLO 0 4 Ex 0.152459807 0.199523400 0.047063593 2 1: GGA PBEJsJrHEG 0 1 Ex -1.066659007 -1.033235503 0.033423503 2 1: GGA PBEJsJrHEG 0 2 Ex -1.135343486 -1.168766982 0.033423496 2 1: GGA PBEJsJrHEG 0 3 Ex 0.080577769 -0.035945011 0.116522780 2 1: GGA PBEJsJrHEG 0 4 Ex 0.171413613 0.219492105 0.048078491 2 1: GGA PBEGcGxLO 0 1 Ex -1.063477398 -1.011749544 0.051727855 2 1: GGA PBEGcGxLO 0 2 Ex -1.133784750 -1.185512597 0.051727847 2 1: GGA PBEGcGxLO 0 3 Ex 0.082481654 -0.017115237 0.099596892 2 1: GGA PBEGcGxLO 0 4 Ex 0.175463762 0.211918540 0.036454778 2 1: GGA PBEGcGxHEG 0 1 Ex -1.055562381 -1.021706225 0.033856156 2 1: GGA PBEGcGxHEG 0 2 Ex -1.130134935 -1.163991084 0.033856149 2 1: GGA PBEGcGxHEG 0 3 Ex 0.087485411 -0.010287460 0.097772871 2 1: GGA PBEGcGxHEG 0 4 Ex 0.186108287 0.225286178 0.039177891 2 1: GGA PBESOL 0 1 Ex -1.063477398 -1.011749544 0.051727855 2 1: GGA PBESOL 0 2 Ex -1.133784750 -1.185512597 0.051727847 2 1: GGA PBESOL 0 3 Ex 0.082481654 -0.017115237 0.099596892 2 1: GGA PBESOL 0 4 Ex 0.175463762 0.211918540 0.036454778 2 1: GGA AM05 0 1 Ex -0.882518196 -0.772488671 0.110029525 2 1: GGA AM05 0 1 Ec -0.103746338 -0.104533580 0.000787242 2 1: GGA AM05 0 2 Ex -1.016440236 -1.126469761 0.110029525 2 1: GGA AM05 0 2 Ec -0.088421965 -0.087634723 0.000787242 2 1: GGA AM05 0 3 Ex 0.157111756 0.146618871 0.010492884 2 1: GGA AM05 0 3 Ec -0.017977915 -0.012431190 0.005546725 2 1: GGA AM05 0 4 Ex 0.334224864 0.317113229 0.017111634 2 1: GGA AM05 0 4 Ec -0.038244536 -0.040694208 0.002449672 2 1: GGA PW86 0 1 Ex -1.014868067 -0.916072460 0.098795607 2 1: GGA PW86 0 2 Ex -1.075926725 -1.174722324 0.098795599 2 1: GGA PW86 0 3 Ex 0.071631472 -0.141251801 0.212883273 2 1: GGA PW86 0 4 Ex 0.152382099 0.232660420 0.080278321 2 1: GGA B88 0 1 Ex -0.914867463 -0.736695761 0.178171702 2 1: GGA B88 0 2 Ex -1.023019099 -1.201190791 0.178171692 2 1: GGA B88 0 3 Ex 0.126878992 -0.005105639 0.131984630 2 1: GGA B88 0 4 Ex 0.269910507 0.296257378 0.026346870 2 1: GGA C09 0 1 Ex -1.020087562 -0.910700556 0.109387006 2 1: GGA C09 0 2 Ex -1.105933014 -1.215320011 0.109386997 2 1: GGA C09 0 3 Ex 0.100710307 0.037073446 0.063636861 2 1: GGA C09 0 4 Ex 0.214241693 0.222240602 0.007998909 2 1: GGA BH 0 1 Ex -1.065448716 -0.986265023 0.079183693 2 1: GGA BH 0 2 Ex -1.136317658 -1.215501343 0.079183685 2 1: GGA BH 0 3 Ex 0.083140488 0.005579195 0.077561293 2 1: GGA BH 0 4 Ex 0.176865304 0.197460931 0.020595628 2 1: 1: iSpin dens gradDens 1: 1 0.149796288 0.257448111 -1.119504029 0.897004763 1: 2 0.076820393 0.517473514 -0.475939297 -0.373781355 1: 3 -0.081334778 0.566971572 -0.079495381 -0.841434725 1: 4 0.028453788 -0.653383211 -0.930905334 -0.134622202 1: GGA PW91 0 1 Ex -0.503330213 -0.547590987 0.044260774 2 1: GGA PW91 0 2 Ex -0.260752293 -0.216491500 0.044260793 2 1: GGA PW91 0 3 Ex 0.270363542 0.231540723 0.038822819 2 1: GGA PW91 0 4 Ex -0.094582749 -0.148799082 0.054216333 2 1: GGA PBE 0 1 Ex -0.678998364 -0.720006723 0.041008360 2 1: GGA PBE 0 2 Ex -0.635896049 -0.594887671 0.041008378 2 1: GGA PBE 0 3 Ex 0.048039386 0.012120019 0.035919367 2 1: GGA PBE 0 4 Ex -0.016805880 -0.066893493 0.050087613 2 1: GGA RPBE 0 1 Ex -0.632105847 -0.692139655 0.060033808 2 1: GGA RPBE 0 2 Ex -0.616783241 -0.556749413 0.060033828 2 1: GGA RPBE 0 3 Ex 0.017077704 -0.035508915 0.052586618 2 1: GGA RPBE 0 4 Ex -0.005974386 -0.079307675 0.073333289 2 1: GGA revPBE 0 1 Ex -0.672516309 -0.731123608 0.058607299 2 1: GGA revPBE 0 2 Ex -0.713961354 -0.655354036 0.058607319 2 1: GGA revPBE 0 3 Ex -0.046192288 -0.097524786 0.051332498 2 1: GGA revPBE 0 4 Ex 0.016159700 -0.055417998 0.071577697 2 1: GGA LYP 0 1 Ex -0.649368406 -0.695509193 0.046140787 2 1: GGA LYP 0 1 Ec -0.284700593 -0.386113526 0.101412933 2 1: GGA LYP 0 2 Ex -0.654930088 -0.608789301 0.046140787 2 1: GGA LYP 0 2 Ec -0.474004977 -0.372592044 0.101412933 2 1: GGA LYP 0 3 Ex -0.006198734 -0.044285085 0.038086351 2 1: GGA LYP 0 3 Ec -0.210987890 -0.303121744 0.092133854 2 1: GGA LYP 0 4 Ex 0.002168537 -0.047531780 0.049700317 2 1: GGA LYP 0 4 Ec 0.073811042 -0.059504662 0.133315704 2 1: GGA WC 0 1 Ex -0.642358174 -0.683239115 0.040880941 2 1: GGA WC 0 2 Ex -0.618921238 -0.578040279 0.040880958 2 1: GGA WC 0 3 Ex 0.026121475 -0.009685171 0.035806646 2 1: GGA WC 0 4 Ex -0.009138218 -0.059067015 0.049928797 2 1: GGA PBEJsJrLO 0 1 Ex -0.654015726 -0.692542766 0.038527040 2 1: GGA PBEJsJrLO 0 2 Ex -0.624273892 -0.585746835 0.038527057 2 1: GGA PBEJsJrLO 0 3 Ex 0.033148555 -0.000596447 0.033745002 2 1: GGA PBEJsJrLO 0 4 Ex -0.011596539 -0.058650697 0.047054158 2 1: GGA PBEJsJrHEG 0 1 Ex -0.658271406 -0.686435160 0.028163755 2 1: GGA PBEJsJrHEG 0 2 Ex -0.579861025 -0.551697253 0.028163772 2 1: GGA PBEJsJrHEG 0 3 Ex 0.087391747 0.062723005 0.024668742 2 1: GGA PBEJsJrHEG 0 4 Ex -0.030572731 -0.064971966 0.034399235 2 1: GGA PBEGcGxLO 0 1 Ex -0.646299397 -0.682515849 0.036216452 2 1: GGA PBEGcGxLO 0 2 Ex -0.620411574 -0.584195105 0.036216469 2 1: GGA PBEGcGxLO 0 3 Ex 0.028853093 -0.002867332 0.031720425 2 1: GGA PBEGcGxLO 0 4 Ex -0.010093835 -0.054323769 0.044229934 2 1: GGA PBEGcGxHEG 0 1 Ex -0.647570078 -0.675026350 0.027456272 2 1: GGA PBEGcGxHEG 0 2 Ex -0.574938647 -0.547482358 0.027456289 2 1: GGA PBEGcGxHEG 0 3 Ex 0.080950859 0.056902130 0.024048730 2 1: GGA PBEGcGxHEG 0 4 Ex -0.028319480 -0.061853663 0.033534183 2 1: GGA PBESOL 0 1 Ex -0.646299397 -0.682515849 0.036216452 2 1: GGA PBESOL 0 2 Ex -0.620411574 -0.584195105 0.036216469 2 1: GGA PBESOL 0 3 Ex 0.028853093 -0.002867332 0.031720425 2 1: GGA PBESOL 0 4 Ex -0.010093835 -0.054323769 0.044229934 2 1: GGA AM05 0 1 Ex -0.598404776 -0.624628037 0.026223261 2 1: GGA AM05 0 1 Ec -0.059674780 -0.059394155 0.000280625 2 1: GGA AM05 0 2 Ex -0.571199339 -0.544976078 0.026223261 2 1: GGA AM05 0 2 Ec -0.090828072 -0.091108697 0.000280625 2 1: GGA AM05 0 3 Ex 0.030321632 0.008835461 0.021486171 2 1: GGA AM05 0 3 Ec -0.034721685 -0.034475879 0.000245806 2 1: GGA AM05 0 4 Ex -0.010607582 -0.038397905 0.027790323 2 1: GGA AM05 0 4 Ec 0.012146876 0.012489648 0.000342771 2 1: GGA PW86 0 1 Ex -0.750404712 -0.786972295 0.036567583 2 1: GGA PW86 0 2 Ex -0.749644789 -0.713077187 0.036567602 2 1: GGA PW86 0 3 Ex 0.000846967 -0.030654297 0.031501264 2 1: GGA PW86 0 4 Ex -0.000296299 -0.043449485 0.043153186 2 1: GGA B88 0 1 Ex -0.649193394 -0.695324661 0.046131267 2 1: GGA B88 0 2 Ex -0.654808975 -0.608677691 0.046131285 2 1: GGA B88 0 3 Ex -0.006258807 -0.044336931 0.038078124 2 1: GGA B88 0 4 Ex 0.002189553 -0.047499424 0.049688977 2 1: GGA C09 0 1 Ex -0.637334420 -0.684304882 0.046970462 2 1: GGA C09 0 2 Ex -0.702031981 -0.655061501 0.046970479 2 1: GGA C09 0 3 Ex -0.072108218 -0.113252000 0.041143781 2 1: GGA C09 0 4 Ex 0.025226011 -0.032149970 0.057375980 2 1: GGA BH 0 1 Ex -0.582692288 -0.642653280 0.059960993 2 1: GGA BH 0 2 Ex -0.673702551 -0.613741541 0.059961010 2 1: GGA BH 0 3 Ex -0.101434859 -0.153438662 0.052003803 2 1: GGA BH 0 4 Ex 0.035485509 -0.036275184 0.071760693 2 1: 1: iSpin dens gradDens 1: 1 2.277606763 6.293576813 -5.921293111 7.625046465 1: 2 0.442393094 0.995011777 -4.462044718 -10.304932187 1: 3 -0.041853206 -12.687200384 -0.956611246 -10.424378746 1: 4 0.381609877 -6.374796867 3.443070412 -12.067160698 1: GGA PW91 0 1 Ex -1.620694972 -1.650445217 0.029750245 2 1: GGA PW91 0 2 Ex -1.629586819 -1.599836590 0.029750229 2 1: GGA PW91 0 3 Ex -0.000202784 0.082160473 0.082363257 2 1: GGA PW91 0 4 Ex 0.001848949 0.082418675 0.080569726 2 1: GGA PBE 0 1 Ex -1.608987645 -1.644492525 0.035504880 2 1: GGA PBE 0 2 Ex -1.288905610 -1.253400746 0.035504864 2 1: GGA PBE 0 3 Ex 0.007299673 0.094911445 0.087611772 2 1: GGA PBE 0 4 Ex -0.066557082 0.028425687 0.094982768 2 1: GGA RPBE 0 1 Ex -1.618448609 -1.650854876 0.032406266 2 1: GGA RPBE 0 2 Ex -1.542835785 -1.510429535 0.032406251 2 1: GGA RPBE 0 3 Ex 0.001724398 0.084986087 0.083261689 2 1: GGA RPBE 0 4 Ex -0.015722747 0.071332097 0.087054844 2 1: GGA revPBE 0 1 Ex -1.610094747 -1.651147904 0.041053157 2 1: GGA revPBE 0 2 Ex -1.329975160 -1.288922020 0.041053140 2 1: GGA revPBE 0 3 Ex 0.006388304 0.103355780 0.096967476 2 1: GGA revPBE 0 4 Ex -0.058247387 0.051102679 0.109350066 2 1: GGA LYP 0 1 Ex -1.592742632 -1.652470726 0.059728093 2 1: GGA LYP 0 1 Ec -0.043320019 -0.051002355 0.007682337 2 1: GGA LYP 0 2 Ex -0.879522654 -0.819794561 0.059728093 2 1: GGA LYP 0 2 Ec -0.257598295 -0.249915958 0.007682337 2 1: GGA LYP 0 3 Ex 0.016265432 0.146822635 0.130557203 2 1: GGA LYP 0 3 Ec -0.004886751 0.019093241 0.023979992 2 1: GGA LYP 0 4 Ex -0.148305231 0.009633931 0.157939162 2 1: GGA LYP 0 4 Ec 0.044556505 0.065659219 0.021102715 2 1: GGA WC 0 1 Ex -1.609513281 -1.644008767 0.034495486 2 1: GGA WC 0 2 Ex -1.249848687 -1.215353217 0.034495469 2 1: GGA WC 0 3 Ex 0.008202378 0.092476264 0.084273886 2 1: GGA WC 0 4 Ex -0.074787783 0.017401745 0.092189528 2 1: GGA PBEJsJrLO 0 1 Ex -1.612766817 -1.640363284 0.027596467 2 1: GGA PBEJsJrLO 0 2 Ex -1.199923862 -1.172327411 0.027596451 2 1: GGA PBEJsJrLO 0 3 Ex 0.009415144 0.075093061 0.065677917 2 1: GGA PBEJsJrLO 0 4 Ex -0.085845562 -0.012284713 0.073560849 2 1: GGA PBEJsJrHEG 0 1 Ex -1.612004071 -1.636453684 0.024449613 2 1: GGA PBEJsJrHEG 0 2 Ex -1.172681571 -1.148231973 0.024449598 2 1: GGA PBEJsJrHEG 0 3 Ex 0.010019027 0.070370838 0.060351811 2 1: GGA PBEJsJrHEG 0 4 Ex -0.091351655 -0.025941773 0.065409882 2 1: GGA PBEGcGxLO 0 1 Ex -1.613763219 -1.638221859 0.024458640 2 1: GGA PBEGcGxLO 0 2 Ex -1.147837444 -1.123378821 0.024458623 2 1: GGA PBEGcGxLO 0 3 Ex 0.010625731 0.067420904 0.056795172 2 1: GGA PBEGcGxLO 0 4 Ex -0.096883475 -0.031841964 0.065041511 2 1: GGA PBEGcGxHEG 0 1 Ex -1.613679569 -1.634871440 0.021191871 2 1: GGA PBEGcGxHEG 0 2 Ex -1.140168006 -1.118976150 0.021191855 2 1: GGA PBEGcGxHEG 0 3 Ex 0.010798730 0.062164374 0.051365644 2 1: GGA PBEGcGxHEG 0 4 Ex -0.098460845 -0.041869985 0.056590860 2 1: GGA PBESOL 0 1 Ex -1.613763219 -1.638221859 0.024458640 2 1: GGA PBESOL 0 2 Ex -1.147837444 -1.123378821 0.024458623 2 1: GGA PBESOL 0 3 Ex 0.010625731 0.067420904 0.056795172 2 1: GGA PBESOL 0 4 Ex -0.096883475 -0.031841964 0.065041511 2 1: GGA AM05 0 1 Ex -1.614136451 -1.631897526 0.017761076 2 1: GGA AM05 0 1 Ec -0.063072563 -0.060354079 0.002718484 2 1: GGA AM05 0 2 Ex -0.772320582 -0.754559507 0.017761075 2 1: GGA AM05 0 2 Ec -0.141242388 -0.143960872 0.002718484 2 1: GGA AM05 0 3 Ex 0.019198142 0.048538387 0.029340245 2 1: GGA AM05 0 3 Ec -0.001782712 -0.008866416 0.007083704 2 1: GGA AM05 0 4 Ex -0.175045149 -0.129119535 0.045925614 2 1: GGA AM05 0 4 Ec 0.016254444 0.008940757 0.007313686 2 1: GGA PW86 0 1 Ex -1.597969974 -1.637839267 0.039869293 2 1: GGA PW86 0 2 Ex -1.133375274 -1.093505997 0.039869277 2 1: GGA PW86 0 3 Ex 0.010595375 0.103040513 0.092445137 2 1: GGA PW86 0 4 Ex -0.096606695 0.009400704 0.106007399 2 1: GGA B88 0 1 Ex -1.590464999 -1.650154031 0.059689032 2 1: GGA B88 0 2 Ex -0.878965827 -0.819276813 0.059689014 2 1: GGA B88 0 3 Ex 0.016226188 0.146688301 0.130462114 2 1: GGA B88 0 4 Ex -0.147947411 0.009887416 0.157834828 2 1: GGA C09 0 1 Ex -1.610244191 -1.641883094 0.031638904 2 1: GGA C09 0 2 Ex -0.976441352 -0.944802465 0.031638887 2 1: GGA C09 0 3 Ex 0.014454274 0.078518588 0.064064314 2 1: GGA C09 0 4 Ex -0.131791424 -0.048687235 0.083104190 2 1: GGA BH 0 1 Ex -1.617539438 -1.642392588 0.024853150 2 1: GGA BH 0 2 Ex -1.167168541 -1.142315408 0.024853133 2 1: GGA BH 0 3 Ex 0.010270992 0.063877352 0.053606359 2 1: GGA BH 0 4 Ex -0.093649031 -0.028008626 0.065640405 2 1: 1: iSpin dens gradDens 1: 1 0.994754171 -0.511241463 6.210538211 -2.708466510 1: 2 1.178917566 10.201520008 -0.173482345 9.959101758 1: 3 0.066422403 -2.878957452 5.847240733 -0.988517530 1: 4 -0.347260352 7.250718331 4.604020984 -10.161812540 1: GGA PW91 0 1 Ex -1.358314870 -1.264507911 0.093806959 2 1: GGA PW91 0 2 Ex -1.326141288 -1.419948238 0.093806950 2 1: GGA PW91 0 3 Ex 0.011604079 0.215297246 0.203693167 2 1: GGA PW91 0 4 Ex -0.060666830 -0.046579742 0.014087088 2 1: GGA PBE 0 1 Ex -1.332800110 -1.234890955 0.097909156 2 1: GGA PBE 0 2 Ex -1.304678804 -1.402587952 0.097909147 2 1: GGA PBE 0 3 Ex 0.010142540 0.218982842 0.208840301 2 1: GGA PBE 0 4 Ex -0.053025817 -0.039041972 0.013983845 2 1: GGA RPBE 0 1 Ex -1.405122386 -1.268349541 0.136772845 2 1: GGA RPBE 0 2 Ex -1.313233697 -1.450006533 0.136772836 2 1: GGA RPBE 0 3 Ex 0.033141589 0.287738765 0.254597176 2 1: GGA RPBE 0 4 Ex -0.173266237 -0.160835558 0.012430679 2 1: GGA revPBE 0 1 Ex -1.259855544 -1.163219616 0.096635928 2 1: GGA revPBE 0 2 Ex -1.234734227 -1.331370146 0.096635919 2 1: GGA revPBE 0 3 Ex 0.009060531 0.297880735 0.288820204 2 1: GGA revPBE 0 4 Ex -0.047369008 -0.017749349 0.029619659 2 1: GGA LYP 0 1 Ex -1.100955361 -1.061305335 0.039650026 2 1: GGA LYP 0 1 Ec -0.099368014 -0.047478770 0.051889244 2 1: GGA LYP 0 2 Ex -1.164987146 -1.204637172 0.039650026 2 1: GGA LYP 0 2 Ec -0.085675783 -0.137565027 0.051889244 2 1: GGA LYP 0 3 Ex -0.023094410 0.284017038 0.307111448 2 1: GGA LYP 0 3 Ec 0.004938391 -0.005160949 0.010099340 2 1: GGA LYP 0 4 Ex 0.120738978 0.168968033 0.048229054 2 1: GGA LYP 0 4 Ec -0.025818209 -0.041509238 0.015691029 2 1: GGA WC 0 1 Ex -1.265859938 -1.217754513 0.048105426 2 1: GGA WC 0 2 Ex -1.288079612 -1.336185029 0.048105418 2 1: GGA WC 0 3 Ex -0.008013993 0.176126838 0.184140830 2 1: GGA WC 0 4 Ex 0.041897640 0.064363344 0.022465705 2 1: GGA PBEJsJrLO 0 1 Ex -1.257863262 -1.190315836 0.067547426 2 1: GGA PBEJsJrLO 0 2 Ex -1.261909329 -1.329456747 0.067547418 2 1: GGA PBEJsJrLO 0 3 Ex -0.001459299 0.188726360 0.190185659 2 1: GGA PBEJsJrLO 0 4 Ex 0.007629304 0.026095877 0.018466572 2 1: GGA PBEJsJrHEG 0 1 Ex -1.298393284 -1.230942125 0.067451159 2 1: GGA PBEJsJrHEG 0 2 Ex -1.301881715 -1.369332867 0.067451152 2 1: GGA PBEJsJrHEG 0 3 Ex -0.001258176 0.142248249 0.143506425 2 1: GGA PBEJsJrHEG 0 4 Ex 0.006577821 0.016141325 0.009563504 2 1: GGA PBEGcGxLO 0 1 Ex -1.222915551 -1.170964192 0.051951359 2 1: GGA PBEGcGxLO 0 2 Ex -1.244654463 -1.296605814 0.051951351 2 1: GGA PBEGcGxLO 0 3 Ex -0.007840596 0.170624543 0.178465139 2 1: GGA PBEGcGxLO 0 4 Ex 0.040991111 0.061351383 0.020360272 2 1: GGA PBEGcGxHEG 0 1 Ex -1.269099777 -1.213129509 0.055970268 2 1: GGA PBEGcGxHEG 0 2 Ex -1.284460602 -1.340430862 0.055970260 2 1: GGA PBEGcGxHEG 0 3 Ex -0.005540205 0.131337449 0.136877654 2 1: GGA PBEGcGxHEG 0 4 Ex 0.028964527 0.040304453 0.011339927 2 1: GGA PBESOL 0 1 Ex -1.222915551 -1.170964192 0.051951359 2 1: GGA PBESOL 0 2 Ex -1.244654463 -1.296605814 0.051951351 2 1: GGA PBESOL 0 3 Ex -0.007840596 0.170624543 0.178465139 2 1: GGA PBESOL 0 4 Ex 0.040991111 0.061351383 0.020360272 2 1: GGA AM05 0 1 Ex -1.043311186 -1.047649085 0.004337899 2 1: GGA AM05 0 1 Ec -0.080926111 -0.082754558 0.001828447 2 1: GGA AM05 0 2 Ex -1.137568476 -1.133230577 0.004337899 2 1: GGA AM05 0 2 Ec -0.075318602 -0.073490156 0.001828447 2 1: GGA AM05 0 3 Ex -0.033995875 0.134209333 0.168205208 2 1: GGA AM05 0 3 Ec 0.002022466 -0.000329163 0.002351629 2 1: GGA AM05 0 4 Ex 0.177732494 0.211056296 0.033323802 2 1: GGA AM05 0 4 Ec -0.010573575 -0.010538542 0.000035033 2 1: GGA PW86 0 1 Ex -1.296995018 -1.213758180 0.083236838 2 1: GGA PW86 0 2 Ex -1.303167053 -1.386403882 0.083236829 2 1: GGA PW86 0 3 Ex -0.002226074 0.227809994 0.230036068 2 1: GGA PW86 0 4 Ex 0.011638052 0.033566730 0.021928679 2 1: GGA B88 0 1 Ex -1.099874011 -1.060276723 0.039597288 2 1: GGA B88 0 2 Ex -1.163752162 -1.203349440 0.039597279 2 1: GGA B88 0 3 Ex -0.023038999 0.283901758 0.306940757 2 1: GGA B88 0 4 Ex 0.120449283 0.168659679 0.048210396 2 1: GGA C09 0 1 Ex -0.997391126 -1.001864428 0.004473303 2 1: GGA C09 0 2 Ex -1.101386363 -1.096913052 0.004473311 2 1: GGA C09 0 3 Ex -0.037508070 0.220055157 0.257563228 2 1: GGA C09 0 4 Ex 0.196094466 0.246546178 0.050451712 2 1: GGA BH 0 1 Ex -1.229267267 -1.182719033 0.046548233 2 1: GGA BH 0 2 Ex -1.228788977 -1.275337202 0.046548225 2 1: GGA BH 0 3 Ex 0.000172505 0.212860728 0.212688222 2 1: GGA BH 0 4 Ex -0.000901868 0.027437169 0.028339037 2 1: 1: iSpin dens gradDens 1: 1 0.000061686 -0.000473860 0.000335443 0.000643403 1: 2 0.000145847 0.000872345 -0.000579351 0.000213161 1: 3 0.000015368 0.000336740 0.000919205 -0.000566803 1: 4 -0.000031663 -0.000192244 -0.000676527 -0.000164066 1: GGA PW91 0 1 Ex -0.011047256 -0.009855360 0.001191895 2 1: GGA PW91 0 2 Ex -0.068959676 -0.070151566 0.001191891 2 1: GGA PW91 0 3 Ex -0.010574693 0.000180473 0.010755166 2 1: GGA PW91 0 4 Ex 0.021787600 0.025423611 0.003636011 2 1: GGA PBE 0 1 Ex -0.086024699 -0.086068207 0.000043508 2 1: GGA PBE 0 2 Ex -0.114088446 -0.114044908 0.000043538 2 1: GGA PBE 0 3 Ex -0.005124385 -0.005515664 0.000391280 2 1: GGA PBE 0 4 Ex 0.010558041 0.010425997 0.000132044 2 1: GGA revPBE 0 1 Ex -0.106598915 -0.106701479 0.000102565 2 1: GGA revPBE 0 2 Ex -0.139195834 -0.139093231 0.000102603 2 1: GGA revPBE 0 3 Ex -0.005952133 -0.006873292 0.000921159 2 1: GGA revPBE 0 4 Ex 0.012263494 0.011952770 0.000310724 2 1: GGA LYP 0 1 Ex -0.121374979 -0.165472224 0.044097245 2 1: GGA LYP 0 1 Ec 0.009154161 0.026186059 0.017031898 2 1: GGA LYP 0 2 Ex -0.096916665 -0.052819420 0.044097245 2 1: GGA LYP 0 2 Ec -0.017389899 -0.034421797 0.017031898 2 1: GGA LYP 0 3 Ex 0.004466040 -0.187295227 0.191761267 2 1: GGA LYP 0 3 Ec -0.004846893 0.049300238 0.054147131 2 1: GGA LYP 0 4 Ex -0.009201618 -0.043667438 0.034465820 2 1: GGA LYP 0 4 Ec 0.009986310 0.013631047 0.003644738 2 1: GGA WC 0 1 Ex -0.085866586 -0.085922971 0.000056385 2 1: GGA WC 0 2 Ex -0.113307243 -0.113250828 0.000056415 2 1: GGA WC 0 3 Ex -0.005010610 -0.005506994 0.000496384 2 1: GGA WC 0 4 Ex 0.010323624 0.010157682 0.000165943 2 1: GGA PBEJsJrLO 0 1 Ex -0.085848276 -0.085910505 0.000062229 2 1: GGA PBEJsJrLO 0 2 Ex -0.113011747 -0.112949486 0.000062260 2 1: GGA PBEJsJrLO 0 3 Ex -0.004959996 -0.005519055 0.000559059 2 1: GGA PBEJsJrLO 0 4 Ex 0.010219342 0.010030748 0.000188594 2 1: GGA PBEJsJrHEG 0 1 Ex -0.074079503 -0.074109251 0.000029748 2 1: GGA PBEJsJrHEG 0 2 Ex -0.098591587 -0.098561812 0.000029774 2 1: GGA PBEJsJrHEG 0 3 Ex -0.004475858 -0.004743432 0.000267574 2 1: GGA PBEJsJrHEG 0 4 Ex 0.009221847 0.009131552 0.000090295 2 1: GGA PBEGcGxLO 0 1 Ex -0.085722350 -0.085797858 0.000075508 2 1: GGA PBEGcGxLO 0 2 Ex -0.112246492 -0.112170953 0.000075539 2 1: GGA PBEGcGxLO 0 3 Ex -0.004843256 -0.005521122 0.000677866 2 1: GGA PBEGcGxLO 0 4 Ex 0.009978816 0.009750206 0.000228610 2 1: GGA PBEGcGxHEG 0 1 Ex -0.074018711 -0.074054922 0.000036211 2 1: GGA PBEGcGxHEG 0 2 Ex -0.098220106 -0.098183869 0.000036238 2 1: GGA PBEGcGxHEG 0 3 Ex -0.004419127 -0.004744651 0.000325524 2 1: GGA PBEGcGxHEG 0 4 Ex 0.009104961 0.008995129 0.000109832 2 1: GGA PBESOL 0 1 Ex -0.085722350 -0.085797858 0.000075508 2 1: GGA PBESOL 0 2 Ex -0.112246492 -0.112170953 0.000075539 2 1: GGA PBESOL 0 3 Ex -0.004843256 -0.005521122 0.000677866 2 1: GGA PBESOL 0 4 Ex 0.009978816 0.009750206 0.000228610 2 1: GGA AM05 0 1 Ex -0.102664661 -0.129924120 0.027259459 2 1: GGA AM05 0 2 Ex -0.080181103 -0.052921644 0.027259459 2 1: GGA AM05 0 3 Ex 0.004105453 -0.115572956 0.119678409 2 1: GGA AM05 0 3 Ec 0.001634689 0.001637734 0.000003045 2 1: GGA AM05 0 4 Ex -0.008458682 -0.030316613 0.021857931 2 1: GGA AM05 0 4 Ec -0.003368035 -0.003367019 0.000001016 2 1: GGA PW86 0 1 Ex -0.130039950 -0.138010360 0.007970410 2 1: GGA PW86 0 2 Ex -0.115326619 -0.107356151 0.007970468 2 1: GGA PW86 0 3 Ex 0.002686625 -0.035371471 0.038058096 2 1: GGA PW86 0 4 Ex -0.005535396 -0.013414103 0.007878707 2 1: GGA B88 0 1 Ex -0.121374882 -0.165471982 0.044097101 2 1: GGA B88 0 2 Ex -0.096916702 -0.052819467 0.044097235 2 1: GGA B88 0 3 Ex 0.004466015 -0.187295088 0.191761103 2 1: GGA B88 0 4 Ex -0.009201567 -0.043667324 0.034465756 2 1: GGA C09 0 1 Ex -0.106899743 -0.107006868 0.000107125 2 1: GGA C09 0 2 Ex -0.140083453 -0.139976290 0.000107163 2 1: GGA C09 0 3 Ex -0.006059280 -0.007085951 0.001026672 2 1: GGA C09 0 4 Ex 0.012484255 0.012128381 0.000355874 2 1: GGA BH 0 1 Ex -0.128887475 -0.136704010 0.007816535 2 1: GGA BH 0 2 Ex -0.116463935 -0.108647342 0.007816593 2 1: GGA BH 0 3 Ex 0.002268514 -0.034912091 0.037180605 2 1: GGA BH 0 4 Ex -0.004673939 -0.012331257 0.007657318 2 1: 1: iSpin dens gradDens 1: 1 0.090131550 9.136765653 12.894600537 -5.377247550 1: 2 2.689404788 -10.318649825 -4.406919078 -9.843428604 1: 3 0.352455441 -5.161650824 7.233140006 -0.289378751 1: 4 -0.181541545 12.425197346 9.004719472 12.801056282 1: GGA PW91 0 1 Ex -0.037394385 -0.058461986 0.021067602 2 1: GGA PW91 0 2 Ex -1.609128747 -1.588060978 0.021067769 2 1: GGA PW91 0 3 Ex -0.213123545 -0.205655314 0.007468231 2 1: GGA PW91 0 4 Ex 0.109774948 0.275096067 0.165321119 2 1: GGA PBE 0 1 Ex -0.723317379 -0.744321488 0.021004109 2 1: GGA PBE 0 2 Ex -1.615412897 -1.594408618 0.021004278 2 1: GGA PBE 0 3 Ex -0.120966089 -0.113517598 0.007448491 2 1: GGA PBE 0 4 Ex 0.062306800 0.227135081 0.164828281 2 1: GGA RPBE 0 1 Ex -0.723071807 -0.745957151 0.022885344 2 1: GGA RPBE 0 2 Ex -1.601374111 -1.578488608 0.022885503 2 1: GGA RPBE 0 3 Ex -0.119095761 -0.110980276 0.008115486 2 1: GGA RPBE 0 4 Ex 0.061343438 0.240934144 0.179590706 2 1: GGA revPBE 0 1 Ex -0.891137520 -0.913482599 0.022345079 2 1: GGA revPBE 0 2 Ex -1.609132434 -1.586787187 0.022345248 2 1: GGA revPBE 0 3 Ex -0.097358450 -0.089434280 0.007924170 2 1: GGA revPBE 0 4 Ex 0.050147058 0.225498708 0.175351650 2 1: GGA LYP 0 1 Ex -2.162622856 -2.184724782 0.022101925 2 1: GGA LYP 0 1 Ec -0.389580178 -0.404057081 0.014476903 2 1: GGA LYP 0 2 Ex -1.657115678 -1.635013756 0.022101922 2 1: GGA LYP 0 2 Ec -0.047515105 -0.033038203 0.014476902 2 1: GGA LYP 0 3 Ex 0.068545604 0.108322707 0.039777103 2 1: GGA LYP 0 3 Ec 0.046383233 0.035262582 0.011120651 2 1: GGA LYP 0 4 Ex -0.035306236 0.200144686 0.235450922 2 1: GGA LYP 0 4 Ec -0.023890917 0.058157400 0.082048317 2 1: GGA WC 0 1 Ex -0.723913319 -0.740849525 0.016936205 2 1: GGA WC 0 2 Ex -1.644516188 -1.627579814 0.016936374 2 1: GGA WC 0 3 Ex -0.124831620 -0.118825571 0.006006049 2 1: GGA WC 0 4 Ex 0.064297845 0.197203989 0.132906144 2 1: GGA PBEJsJrLO 0 1 Ex -0.723825769 -0.739111822 0.015286053 2 1: GGA PBEJsJrLO 0 2 Ex -1.639621005 -1.624334793 0.015286212 2 1: GGA PBEJsJrLO 0 3 Ex -0.124179716 -0.118758871 0.005420846 2 1: GGA PBEJsJrLO 0 4 Ex 0.063962064 0.183918722 0.119956658 2 1: GGA PBEJsJrHEG 0 1 Ex -0.627934601 -0.642404459 0.014469858 2 1: GGA PBEJsJrHEG 0 2 Ex -1.643577952 -1.629107931 0.014470021 2 1: GGA PBEJsJrHEG 0 3 Ex -0.137718890 -0.132587560 0.005131330 2 1: GGA PBEJsJrHEG 0 4 Ex 0.070935775 0.184487331 0.113551555 2 1: GGA PBEGcGxLO 0 1 Ex -0.724055830 -0.736810725 0.012754895 2 1: GGA PBEGcGxLO 0 2 Ex -1.650946390 -1.638191325 0.012755065 2 1: GGA PBEGcGxLO 0 3 Ex -0.125684217 -0.121160911 0.004523306 2 1: GGA PBEGcGxLO 0 4 Ex 0.064736997 0.164830908 0.100093911 2 1: GGA PBEGcGxHEG 0 1 Ex -0.628135121 -0.640324134 0.012189014 2 1: GGA PBEGcGxHEG 0 2 Ex -1.653056284 -1.640867113 0.012189171 2 1: GGA PBEGcGxHEG 0 3 Ex -0.138976940 -0.134654409 0.004322531 2 1: GGA PBEGcGxHEG 0 4 Ex 0.071583768 0.167236711 0.095652943 2 1: GGA PBESOL 0 1 Ex -0.724055830 -0.736810725 0.012754895 2 1: GGA PBESOL 0 2 Ex -1.650946390 -1.638191325 0.012755065 2 1: GGA PBESOL 0 3 Ex -0.125684217 -0.121160911 0.004523306 2 1: GGA PBESOL 0 4 Ex 0.064736997 0.164830908 0.100093911 2 1: GGA AM05 0 1 Ex -1.848779528 -1.852756400 0.003976872 2 1: GGA AM05 0 1 Ec -0.250456780 -0.249914399 0.000542380 2 1: GGA AM05 0 2 Ex -1.713274449 -1.709297577 0.003976872 2 1: GGA AM05 0 2 Ec -0.052575235 -0.053117616 0.000542381 2 1: GGA AM05 0 3 Ex 0.018374175 0.038203526 0.019829350 2 1: GGA AM05 0 3 Ec 0.026832280 0.026639945 0.000192335 2 1: GGA AM05 0 4 Ex -0.009464107 0.057503762 0.066967869 2 1: GGA AM05 0 4 Ec -0.013820679 -0.018076941 0.004256261 2 1: GGA PW86 0 1 Ex -1.827109881 -1.856287584 0.029177703 2 1: GGA PW86 0 2 Ex -1.573474625 -1.544296754 0.029177871 2 1: GGA PW86 0 3 Ex 0.034392354 0.047703227 0.013310872 2 1: GGA PW86 0 4 Ex -0.017714696 0.217009036 0.234723732 2 1: GGA B88 0 1 Ex -2.162052420 -2.184131898 0.022079478 2 1: GGA B88 0 2 Ex -1.654435758 -1.632356088 0.022079670 2 1: GGA B88 0 3 Ex 0.068831646 0.108599158 0.039767513 2 1: GGA B88 0 4 Ex -0.035453569 0.199819378 0.235272947 2 1: GGA C09 0 1 Ex -0.892533561 -0.902783658 0.010250097 2 1: GGA C09 0 2 Ex -1.664712651 -1.654462402 0.010250249 2 1: GGA C09 0 3 Ex -0.104705699 -0.101070828 0.003634871 2 1: GGA C09 0 4 Ex 0.053931454 0.134368797 0.080437343 2 1: GGA BH 0 1 Ex -1.805615143 -1.816430923 0.010815780 2 1: GGA BH 0 2 Ex -1.681996081 -1.671180144 0.010815937 2 1: GGA BH 0 3 Ex 0.016762459 0.023521259 0.006758800 2 1: GGA BH 0 4 Ex -0.008633950 0.081918074 0.090552024 2 1: 1: Some errors found. Error codes: 1: error 1 => V=dE/dDens is positive 1: error 2 => analytical and numerical value of dE/dDens differ 1: error 3 => analytical and numerical value of dE/dGradDens differ 1/9 Test #1: libgridxc_test1 .................. Passed 5.22 sec test 5 Start 5: libgridxc_test6 5: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test6 5: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 5: Test timeout computed to be: 10000000 2/9 Test #5: libgridxc_test6 .................. Passed 3.69 sec test 6 Start 6: libgridxc_test_libxc 6: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test_libxc 6: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 6: Test timeout computed to be: 10000000 6: dr, rMax = 0.200000 20.000000 6: iSpin r dens Vxc dExc/dDens diff 6: 1 0.000 0.047620227 -1.002697110 6: 1 0.200 0.047382720 -1.001038284 -1.001039028 0.000000744 6: 1 0.400 0.046677283 -0.996061805 -0.996061683 -0.000000123 6: 1 0.600 0.045524817 -0.988809470 -0.988809526 0.000000056 6: 1 0.800 0.043959010 -0.977974562 -0.977974534 -0.000000028 6: 1 1.000 0.042024703 -0.964863927 -0.964863926 -0.000000001 6: 1 1.200 0.039775757 -0.948686877 -0.948686883 0.000000006 6: 1 1.400 0.037272568 -0.930171029 -0.930171035 0.000000006 6: 1 1.600 0.034579382 -0.909220984 -0.909220979 -0.000000006 6: 1 1.800 0.031761587 -0.886131875 -0.886131864 -0.000000011 6: 1 2.000 0.028883127 -0.861091739 -0.861091740 0.000000002 6: 1 2.200 0.026004187 -0.834328425 -0.834328424 -0.000000001 6: 1 2.400 0.023179251 -0.806073217 -0.806073222 0.000000005 6: 1 2.600 0.020455616 -0.776561113 -0.776561119 0.000000005 6: 1 2.800 0.017872394 -0.746026275 -0.746026276 0.000000001 6: 1 3.000 0.015460016 -0.714697437 -0.714697435 -0.000000002 6: 1 3.200 0.013240188 -0.682792452 -0.682792451 -0.000000001 6: 1 3.400 0.011226266 -0.650510776 -0.650510773 -0.000000003 6: 1 3.600 0.009423960 -0.618021733 -0.618021731 -0.000000001 6: 1 3.800 0.007832284 -0.585445444 -0.585445444 0.000000001 6: 1 4.000 0.006444664 -0.552823710 -0.552823709 -0.000000001 6: 1 4.200 0.005250115 -0.520082870 -0.520082871 0.000000002 6: 1 4.400 0.004234421 -0.487004137 -0.487004139 0.000000003 6: 1 4.600 0.003381238 -0.453240679 -0.453240680 0.000000001 6: 1 4.800 0.002673091 -0.418441530 -0.418441528 -0.000000002 6: 1 5.000 0.002092223 -0.382520889 -0.382520888 -0.000000001 6: 1 5.200 0.001621280 -0.346003183 -0.346003181 -0.000000002 6: 1 5.400 0.001243837 -0.310216436 -0.310216435 -0.000000000 6: 1 5.600 0.000944766 -0.277074102 -0.277074102 -0.000000001 6: 1 5.800 0.000710460 -0.248426892 -0.248426892 -0.000000000 6: 1 6.000 0.000528944 -0.225324029 -0.225324030 0.000000002 6: 1 6.200 0.000389881 -0.207630641 -0.207630643 0.000000002 6: 1 6.400 0.000284517 -0.194187231 -0.194187233 0.000000002 6: 1 6.600 0.000205559 -0.183339501 -0.183339503 0.000000002 6: 1 6.800 0.000147033 -0.173510692 -0.173510693 0.000000002 6: 1 7.000 0.000104122 -0.163573430 -0.163573432 0.000000002 6: 1 7.200 0.000072999 -0.152957536 -0.152957538 0.000000003 6: 1 7.400 0.000050669 -0.141563831 -0.141563836 0.000000004 6: 1 7.600 0.000034818 -0.129595146 -0.129595152 0.000000006 6: 1 7.800 0.000023687 -0.117391049 -0.117391056 0.000000007 6: 1 8.000 0.000015954 -0.105308033 -0.105308040 0.000000007 6: 1 8.200 0.000010638 -0.093651613 -0.093651624 0.000000011 6: 1 8.400 0.000007022 -0.082649174 -0.082649186 0.000000012 6: 1 8.600 0.000004589 -0.072448262 -0.072448275 0.000000013 6: 1 8.800 0.000002969 -0.063127570 -0.063127580 0.000000010 6: 1 9.000 0.000001902 -0.054712232 -0.054712227 -0.000000005 6: 1 9.200 0.000001206 -0.047188843 -0.047188797 -0.000000047 6: 1 9.400 0.000000757 -0.040518186 -0.040518098 -0.000000088 6: 1 9.600 0.000000470 -0.034645149 -0.034645055 -0.000000094 6: 1 9.800 0.000000289 -0.029506017 -0.029505928 -0.000000089 6: 1 10.000 0.000000176 -0.025033604 -0.025033522 -0.000000081 6: 1 10.200 0.000000106 -0.021160723 -0.021160649 -0.000000074 6: 1 10.400 0.000000063 -0.017822436 -0.017822370 -0.000000066 6: 1 10.600 0.000000037 -0.014957437 -0.014957387 -0.000000050 6: 1 10.800 0.000000022 -0.012508831 -0.012508787 -0.000000044 6: 1 11.000 0.000000013 -0.010424505 -0.010424510 0.000000004 6: 1 11.200 0.000000007 -0.008657220 -0.008657187 -0.000000033 6: 1 11.400 0.000000004 -0.007164525 -0.007164508 -0.000000017 6: 1 11.600 0.000000002 -0.005908554 -0.005908549 -0.000000005 6: 1 11.800 0.000000001 -0.004855756 -0.004855871 0.000000116 6: iSpin r dens Vxc dExc/dDens diff 6: 2 0.000 0.031746818 -0.920374352 6: 2 0.200 0.031588480 -0.919313228 -0.919313908 0.000000680 6: 2 0.400 0.031118189 -0.916129853 -0.916129827 -0.000000026 6: 2 0.600 0.030349878 -0.908537498 -0.908537447 -0.000000051 6: 2 0.800 0.029306007 -0.899875935 -0.899875939 0.000000004 6: 2 1.000 0.028016469 -0.887406482 -0.887406468 -0.000000014 6: 2 1.200 0.026517171 -0.873372400 -0.873372406 0.000000006 6: 2 1.400 0.024848378 -0.856614633 -0.856614634 0.000000002 6: 2 1.600 0.023052921 -0.837890983 -0.837890983 -0.000000001 6: 2 1.800 0.021174391 -0.817154056 -0.817154061 0.000000005 6: 2 2.000 0.019255418 -0.794632457 -0.794632453 -0.000000003 6: 2 2.200 0.017336125 -0.770502247 -0.770502251 0.000000004 6: 2 2.400 0.015452834 -0.744951774 -0.744951773 -0.000000000 6: 2 2.600 0.013637077 -0.718168689 -0.718168696 0.000000008 6: 2 2.800 0.011914930 -0.690336837 -0.690336838 0.000000001 6: 2 3.000 0.010306678 -0.661632866 -0.661632864 -0.000000002 6: 2 3.200 0.008826792 -0.632223061 -0.632223058 -0.000000003 6: 2 3.400 0.007484177 -0.602259891 -0.602259891 -0.000000000 6: 2 3.600 0.006282640 -0.571876952 -0.571876954 0.000000002 6: 2 3.800 0.005221523 -0.541180002 -0.541180003 0.000000001 6: 2 4.000 0.004296443 -0.510231603 -0.510231608 0.000000004 6: 2 4.200 0.003500077 -0.479029886 -0.479029885 -0.000000000 6: 2 4.400 0.002822947 -0.447492103 -0.447492104 0.000000001 6: 2 4.600 0.002254159 -0.415472518 -0.415472517 -0.000000001 6: 2 4.800 0.001782061 -0.382860808 -0.382860806 -0.000000002 6: 2 5.000 0.001394815 -0.349787495 -0.349787494 -0.000000001 6: 2 5.200 0.001080853 -0.316870200 -0.316870200 -0.000000001 6: 2 5.400 0.000829225 -0.285306984 -0.285306983 -0.000000001 6: 2 5.600 0.000629844 -0.256619554 -0.256619554 -0.000000000 6: 2 5.800 0.000473640 -0.232083909 -0.232083909 -0.000000000 6: 2 6.000 0.000352629 -0.212182116 -0.212182116 0.000000000 6: 2 6.200 0.000259921 -0.196433380 -0.196433380 -0.000000000 6: 2 6.400 0.000189678 -0.183672030 -0.183672030 0.000000000 6: 2 6.600 0.000137039 -0.172541723 -0.172541726 0.000000003 6: 2 6.800 0.000098022 -0.161917868 -0.161917872 0.000000004 6: 2 7.000 0.000069415 -0.151110560 -0.151110563 0.000000004 6: 2 7.200 0.000048666 -0.139861549 -0.139861554 0.000000005 6: 2 7.400 0.000033779 -0.128226737 -0.128226743 0.000000006 6: 2 7.600 0.000023212 -0.116433222 -0.116433229 0.000000007 6: 2 7.800 0.000015792 -0.104762753 -0.104762762 0.000000009 6: 2 8.000 0.000010636 -0.093477793 -0.093477805 0.000000011 6: 2 8.200 0.000007092 -0.082785576 -0.082785590 0.000000014 6: 2 8.400 0.000004681 -0.072828254 -0.072828270 0.000000016 6: 2 8.600 0.000003059 -0.063687629 -0.063687643 0.000000014 6: 2 8.800 0.000001979 -0.055396187 -0.055396188 0.000000001 6: 2 9.000 0.000001268 -0.047949450 -0.047949418 -0.000000032 6: 2 9.200 0.000000804 -0.041317198 -0.041317116 -0.000000082 6: 2 9.400 0.000000504 -0.035452601 -0.035452511 -0.000000090 6: 2 9.600 0.000000313 -0.030299188 -0.030299097 -0.000000090 6: 2 9.800 0.000000193 -0.025795893 -0.025795813 -0.000000081 6: 2 10.000 0.000000117 -0.021880577 -0.021880500 -0.000000077 6: 2 10.200 0.000000071 -0.018492378 -0.018492315 -0.000000063 6: 2 10.400 0.000000042 -0.015573224 -0.015573166 -0.000000057 6: 2 10.600 0.000000025 -0.013068736 -0.013068683 -0.000000052 6: 2 10.800 0.000000015 -0.010928714 -0.010928690 -0.000000024 6: 2 11.000 0.000000008 -0.009107337 -0.009107292 -0.000000045 6: 2 11.200 0.000000005 -0.007563161 -0.007563174 0.000000013 6: 2 11.400 0.000000003 -0.006258998 -0.006259024 0.000000026 6: 2 11.600 0.000000002 -0.005161710 -0.005161703 -0.000000008 6: avgDiffVxc, maxDiffVxc = 0.000000076 0.000000744 3/9 Test #6: libgridxc_test_libxc ............. Passed 1.80 sec test 7 Start 7: libgridxc_test_libxc2 7: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test_libxc2 7: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 7: Test timeout computed to be: 10000000 7: dr, rMax = 0.200000 20.000000 7: iSpin r dens Vxc dExc/dDens diff 7: 1 0.000 0.047620227 -0.980238765 7: 1 0.200 0.047382720 -0.982776277 -0.982776642 0.000000365 7: 1 0.400 0.046677283 -0.990388812 -0.990388870 0.000000058 7: 1 0.600 0.045524817 -0.975266071 -0.975266099 0.000000028 7: 1 0.800 0.043959010 -0.975102121 -0.975102127 0.000000006 7: 1 1.000 0.042024703 -0.956001234 -0.956001237 0.000000003 7: 1 1.200 0.039775757 -0.943081485 -0.943081483 -0.000000002 7: 1 1.400 0.037272568 -0.921422546 -0.921422549 0.000000003 7: 1 1.600 0.034579382 -0.899005838 -0.899005838 -0.000000001 7: 1 1.800 0.031761587 -0.874045663 -0.874045666 0.000000003 7: 1 2.000 0.028883127 -0.847548881 -0.847548876 -0.000000005 7: 1 2.200 0.026004187 -0.819424112 -0.819424111 -0.000000000 7: 1 2.400 0.023179251 -0.789580695 -0.789580695 0.000000000 7: 1 2.600 0.020455616 -0.758088403 -0.758088406 0.000000003 7: 1 2.800 0.017872394 -0.725194479 -0.725194480 0.000000001 7: 1 3.000 0.015460016 -0.691188323 -0.691188326 0.000000004 7: 1 3.200 0.013240188 -0.656330566 -0.656330565 -0.000000001 7: 1 3.400 0.011226266 -0.620864165 -0.620864164 -0.000000001 7: 1 3.600 0.009423960 -0.585034090 -0.585034093 0.000000003 7: 1 3.800 0.007832284 -0.549094197 -0.549094196 -0.000000001 7: 1 4.000 0.006444664 -0.513309680 -0.513309679 -0.000000001 7: 1 4.200 0.005250115 -0.477958213 -0.477958213 -0.000000001 7: 1 4.400 0.004234421 -0.443329016 -0.443329015 -0.000000001 7: 1 4.600 0.003381238 -0.409718658 -0.409718659 0.000000001 7: 1 4.800 0.002673091 -0.377422521 -0.377422522 0.000000001 7: 1 5.000 0.002092223 -0.346721404 -0.346721403 -0.000000001 7: 1 5.200 0.001621280 -0.317864014 -0.317864014 0.000000000 7: 1 5.400 0.001243837 -0.291048148 -0.291048147 -0.000000002 7: 1 5.600 0.000944766 -0.266406479 -0.266406480 0.000000001 7: 1 5.800 0.000710460 -0.244007114 -0.244007114 -0.000000000 7: 1 6.000 0.000528944 -0.223883655 -0.223883654 -0.000000000 7: 1 6.200 0.000389881 -0.206110012 -0.206110014 0.000000001 7: 1 6.400 0.000284517 -0.190918393 -0.190918393 -0.000000001 7: 1 6.600 0.000205559 -0.178797194 -0.178797196 0.000000002 7: 1 6.800 0.000147033 -0.170379794 -0.170379797 0.000000004 7: 1 7.000 0.000104122 -0.165839032 -0.165839041 0.000000009 7: 1 7.200 0.000072999 -0.163810071 -0.163810084 0.000000013 7: 1 7.400 0.000050669 -0.160866313 -0.160866325 0.000000012 7: 1 7.600 0.000034818 -0.153027998 -0.153027990 -0.000000007 7: 1 7.800 0.000023687 -0.138670726 -0.138670683 -0.000000044 7: 1 8.000 0.000015954 -0.119748941 -0.119748847 -0.000000094 7: 1 8.200 0.000010638 -0.100010797 -0.100010654 -0.000000143 7: 1 8.400 0.000007022 -0.082462504 -0.082462335 -0.000000169 7: 1 8.600 0.000004589 -0.068350286 -0.068350135 -0.000000151 7: 1 8.800 0.000002969 -0.057583471 -0.057583441 -0.000000030 7: 1 9.000 0.000001902 -0.049506694 -0.049507029 0.000000335 7: 1 9.200 0.000001206 -0.043402831 -0.043404135 0.000001304 7: 1 9.400 0.000000757 -0.038686660 -0.038688834 0.000002175 7: 1 9.600 0.000000470 -0.034934582 -0.034936830 0.000002248 7: 1 9.800 0.000000289 -0.031858263 -0.031860487 0.000002224 7: 1 10.000 0.000000176 -0.029267821 -0.029269964 0.000002144 7: 1 10.200 0.000000106 -0.027039672 -0.027041720 0.000002048 7: 1 10.400 0.000000063 -0.025092806 -0.025094748 0.000001941 7: 1 10.600 0.000000037 -0.023372816 -0.023374647 0.000001831 7: 1 10.800 0.000000022 -0.021841709 -0.021843441 0.000001732 7: 1 11.000 0.000000013 -0.020471625 -0.020473272 0.000001646 7: 1 11.200 0.000000007 -0.019241059 -0.019242615 0.000001555 7: 1 11.400 0.000000004 -0.018132612 -0.018133968 0.000001356 7: 1 11.600 0.000000002 -0.017131679 -0.017133117 0.000001438 7: 1 11.800 0.000000001 -0.016225680 -0.016226768 0.000001088 7: iSpin r dens Vxc dExc/dDens diff 7: 2 0.000 0.031746818 -0.900701729 7: 2 0.200 0.031588480 -0.903820205 -0.903819561 -0.000000644 7: 2 0.400 0.031118189 -0.913175632 -0.913175702 0.000000070 7: 2 0.600 0.030349878 -0.898888840 -0.898888826 -0.000000013 7: 2 0.800 0.029306007 -0.900387339 -0.900387287 -0.000000052 7: 2 1.000 0.028016469 -0.881655824 -0.881655827 0.000000003 7: 2 1.200 0.026517171 -0.869787130 -0.869787127 -0.000000003 7: 2 1.400 0.024848378 -0.849409711 -0.849409707 -0.000000004 7: 2 1.600 0.023052921 -0.829194760 -0.829194754 -0.000000005 7: 2 1.800 0.021174391 -0.806916840 -0.806916844 0.000000004 7: 2 2.000 0.019255418 -0.783153757 -0.783153754 -0.000000004 7: 2 2.200 0.017336125 -0.757597743 -0.757597737 -0.000000006 7: 2 2.400 0.015452834 -0.730277351 -0.730277345 -0.000000007 7: 2 2.600 0.013637077 -0.701421448 -0.701421449 0.000000001 7: 2 2.800 0.011914930 -0.671294327 -0.671294328 0.000000001 7: 2 3.000 0.010306678 -0.640127830 -0.640127826 -0.000000003 7: 2 3.200 0.008826792 -0.608140908 -0.608140904 -0.000000003 7: 2 3.400 0.007484177 -0.575559240 -0.575559243 0.000000002 7: 2 3.600 0.006282640 -0.542620903 -0.542620903 -0.000000000 7: 2 3.800 0.005221523 -0.509578436 -0.509578437 0.000000001 7: 2 4.000 0.004296443 -0.476699712 -0.476699711 -0.000000002 7: 2 4.200 0.003500077 -0.444266875 -0.444266874 -0.000000001 7: 2 4.400 0.002822947 -0.412572354 -0.412572353 -0.000000001 7: 2 4.600 0.002254159 -0.381911080 -0.381911078 -0.000000001 7: 2 4.800 0.001782061 -0.352568553 -0.352568555 0.000000002 7: 2 5.000 0.001394815 -0.324805491 -0.324805493 0.000000001 7: 2 5.200 0.001080853 -0.298841517 -0.298841516 -0.000000001 7: 2 5.400 0.000829225 -0.274842954 -0.274842955 0.000000001 7: 2 5.600 0.000629844 -0.252923338 -0.252923339 0.000000001 7: 2 5.800 0.000473640 -0.233169001 -0.233169001 -0.000000001 7: 2 6.000 0.000352629 -0.215702309 -0.215702310 0.000000001 7: 2 6.200 0.000259921 -0.200780146 -0.200780147 0.000000001 7: 2 6.400 0.000189678 -0.188871729 -0.188871731 0.000000002 7: 2 6.600 0.000137039 -0.180551188 -0.180551191 0.000000003 7: 2 6.800 0.000098022 -0.175955357 -0.175955367 0.000000010 7: 2 7.000 0.000069415 -0.173810452 -0.173810467 0.000000015 7: 2 7.200 0.000048666 -0.170894083 -0.170894097 0.000000014 7: 2 7.400 0.000033779 -0.163293898 -0.163293895 -0.000000004 7: 2 7.600 0.000023212 -0.149116243 -0.149116198 -0.000000045 7: 2 7.800 0.000015792 -0.129929391 -0.129929289 -0.000000102 7: 2 8.000 0.000010636 -0.109368250 -0.109368094 -0.000000157 7: 2 8.200 0.000007092 -0.090658025 -0.090657833 -0.000000193 7: 2 8.400 0.000004681 -0.075347142 -0.075346958 -0.000000184 7: 2 8.600 0.000003059 -0.063522910 -0.063522832 -0.000000077 7: 2 8.800 0.000001979 -0.054565736 -0.054565986 0.000000250 7: 2 9.000 0.000001268 -0.047730494 -0.047731613 0.000001119 7: 2 9.200 0.000000804 -0.042399692 -0.042401841 0.000002149 7: 2 9.400 0.000000504 -0.038127408 -0.038129670 0.000002261 7: 2 9.600 0.000000313 -0.034608838 -0.034611089 0.000002250 7: 2 9.800 0.000000193 -0.031640567 -0.031642752 0.000002185 7: 2 10.000 0.000000117 -0.029088011 -0.029090106 0.000002094 7: 2 10.200 0.000000071 -0.026861487 -0.026863473 0.000001986 7: 2 10.400 0.000000042 -0.024899792 -0.024901677 0.000001885 7: 2 10.600 0.000000025 -0.023159554 -0.023161337 0.000001783 7: 2 10.800 0.000000015 -0.021608555 -0.021610230 0.000001675 7: 2 11.000 0.000000008 -0.020221667 -0.020223275 0.000001608 7: 2 11.200 0.000000005 -0.018978407 -0.018979907 0.000001500 7: 2 11.400 0.000000003 -0.017861495 -0.017862976 0.000001480 7: 2 11.600 0.000000002 -0.016855994 -0.016857266 0.000001272 7: avgDiffVxc, maxDiffVxc = 0.000000682 0.000002261 4/9 Test #7: libgridxc_test_libxc2 ............ Passed 2.98 sec test 8 Start 8: libgridxc_test_match 8: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test_match 8: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 8: Test timeout computed to be: 10000000 8: Ex, Ec: -4.3915197423832737 -0.63516421031255010 8: -1.00270 -1.00104 -0.99606 -0.98881 -0.97797 -0.96486 8: -0.94869 -0.93017 -0.90922 -0.88613 -0.86109 -0.83433 8: -0.80607 -0.77656 -0.74603 -0.71470 -0.68279 -0.65051 8: -0.61802 -0.58545 -0.55282 -0.52008 -0.48700 -0.45324 8: -0.41844 -0.38252 -0.34600 -0.31022 -0.27707 -0.24843 8: -0.22532 -0.20763 -0.19419 -0.18334 -0.17351 -0.16357 8: -0.15296 -0.14156 -0.12960 -0.11739 -0.10531 -0.09365 8: -0.08265 -0.07245 -0.06313 -0.05471 -0.04719 -0.04052 8: -0.03465 -0.02951 -0.02503 -0.02116 -0.01782 -0.01496 8: -0.01251 -0.01042 -0.00866 -0.00716 -0.00591 -0.00486 8: -0.00398 -0.00325 -0.00264 -0.00214 -0.00173 -0.00139 8: -0.00111 -0.00089 -0.00071 -0.00056 -0.00044 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.92037 8: -0.91931 -0.91613 -0.90854 -0.89988 -0.88741 -0.87337 8: -0.85662 -0.83789 -0.81715 -0.79463 -0.77050 -0.74495 8: -0.71817 -0.69034 -0.66163 -0.63222 -0.60226 -0.57188 8: -0.54118 -0.51023 -0.47903 -0.44749 -0.41547 -0.38286 8: -0.34979 -0.31687 -0.28531 -0.25662 -0.23208 -0.21218 8: -0.19643 -0.18367 -0.17254 -0.16192 -0.15111 -0.13986 8: -0.12823 -0.11643 -0.10476 -0.09348 -0.08279 -0.07283 8: -0.06369 -0.05540 -0.04795 -0.04132 -0.03545 -0.03030 8: -0.02580 -0.02188 -0.01849 -0.01557 -0.01307 -0.01093 8: -0.00911 -0.00756 -0.00626 -0.00516 -0.00424 -0.00347 8: -0.00283 -0.00231 -0.00187 -0.00151 -0.00121 -0.00097 8: -0.00078 -0.00062 -0.00049 -0.00039 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 8: Ex, Ec: -4.3915185633273710 -0.63516344579004480 8: -1.00270 -1.00104 -0.99606 -0.98881 -0.97797 -0.96486 8: -0.94869 -0.93017 -0.90922 -0.88613 -0.86109 -0.83433 8: -0.80607 -0.77656 -0.74603 -0.71470 -0.68279 -0.65051 8: -0.61802 -0.58545 -0.55282 -0.52008 -0.48700 -0.45324 8: -0.41844 -0.38252 -0.34600 -0.31022 -0.27707 -0.24843 8: -0.22532 -0.20763 -0.19419 -0.18334 -0.17351 -0.16357 8: -0.15296 -0.14156 -0.12960 -0.11739 -0.10531 -0.09365 8: -0.08265 -0.07245 -0.06313 -0.05471 -0.04719 -0.04052 8: -0.03465 -0.02951 -0.02503 -0.02116 -0.01782 -0.01496 8: -0.01251 -0.01042 -0.00866 -0.00716 -0.00591 -0.00486 8: -0.00398 -0.00325 -0.00264 -0.00214 -0.00173 -0.00139 8: -0.00111 -0.00089 -0.00071 -0.00056 -0.00044 -0.00035 8: -0.00027 -0.00021 -0.00017 -0.00013 -0.00010 -0.00008 8: -0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00000 8: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8: 0.00000 0.00000 0.00000 0.00000 0.00000 -0.92037 8: -0.91931 -0.91613 -0.90854 -0.89988 -0.88741 -0.87337 8: -0.85661 -0.83789 -0.81715 -0.79463 -0.77050 -0.74495 8: -0.71817 -0.69034 -0.66163 -0.63222 -0.60226 -0.57188 8: -0.54118 -0.51023 -0.47903 -0.44749 -0.41547 -0.38286 8: -0.34979 -0.31687 -0.28531 -0.25662 -0.23208 -0.21218 8: -0.19643 -0.18367 -0.17254 -0.16192 -0.15111 -0.13986 8: -0.12823 -0.11643 -0.10476 -0.09348 -0.08279 -0.07283 8: -0.06369 -0.05540 -0.04795 -0.04132 -0.03545 -0.03030 8: -0.02580 -0.02188 -0.01849 -0.01557 -0.01307 -0.01093 8: -0.00911 -0.00756 -0.00626 -0.00516 -0.00424 -0.00347 8: -0.00283 -0.00231 -0.00187 -0.00151 -0.00121 -0.00097 8: -0.00078 -0.00062 -0.00049 -0.00039 -0.00030 -0.00024 8: -0.00019 -0.00014 -0.00011 -0.00009 -0.00007 -0.00005 8: 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 8: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8: 0.00000 0.00000 0.00000 0.00000 5/9 Test #8: libgridxc_test_match ............. Passed 0.12 sec test 9 Start 9: libgridxc_test_hse06 9: Test command: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/libgridxc-test_hse06 9: Working Directory: /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers 9: Test timeout computed to be: 10000000 9: Built-in Ex, Ec, sum: -4.35557595 -0.64530376 -5.00087971 9: -0.96381 -0.96241 -0.95818 -0.95085 -0.94096 -0.92821 9: -0.91301 -0.89533 -0.87543 -0.85345 -0.82960 -0.80409 9: -0.77712 -0.74892 -0.71968 -0.68963 -0.65894 -0.62781 9: -0.59638 -0.56477 -0.53302 -0.50110 -0.46885 -0.43600 9: -0.40231 -0.36779 -0.33297 -0.29914 -0.26803 -0.24125 9: -0.21962 -0.20283 -0.18970 -0.17872 -0.16848 -0.15809 9: -0.14712 -0.13555 -0.12361 -0.11161 -0.09987 -0.08863 9: -0.07810 -0.06838 -0.05953 -0.05157 -0.04446 -0.03816 9: -0.03262 -0.02778 -0.02356 -0.01992 -0.01677 -0.01408 9: -0.01177 -0.00981 -0.00815 -0.00674 -0.00556 -0.00457 9: -0.00374 -0.00305 -0.00248 -0.00201 -0.00162 -0.00131 9: -0.00105 -0.00084 -0.00067 -0.00053 -0.00042 -0.00036 9: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 9: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 9: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 9: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 9: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 9: libxc Ex, Ec, sum: -2.09822342 -2.09822342 -4.19644685 9: -0.77367 -0.77146 -0.76482 -0.76250 -0.75239 -0.74512 9: -0.73278 -0.72042 -0.70583 -0.69001 -0.67289 -0.65467 9: -0.63545 -0.61533 -0.59429 -0.57225 -0.54897 -0.52411 9: -0.49730 -0.46848 -0.43849 -0.40992 -0.38698 -0.37290 9: -0.36315 -0.34398 -0.30778 -0.26529 -0.23213 -0.21168 9: -0.19843 -0.18753 -0.17708 -0.16672 -0.15639 -0.14595 9: -0.13516 -0.12347 -0.11059 -0.10133 -0.09618 -0.08875 9: -0.07873 -0.06891 -0.05991 -0.05182 -0.04462 -0.03827 9: -0.03269 -0.02782 -0.02359 -0.01993 -0.01678 -0.01408 9: -0.01177 -0.00981 -0.00815 -0.00674 -0.00556 -0.00457 9: -0.00374 -0.00305 -0.00248 -0.00201 -0.00162 -0.00131 9: -0.00105 -0.00084 -0.00067 -0.00053 -0.00042 -0.00033 9: -0.00026 -0.00020 -0.00016 -0.00012 0.00000 0.00000 9: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 9: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 9: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 9: 0.00000 0.00000 0.00000 0.00000 0.00000 6/9 Test #9: libgridxc_test_hse06 ............. Passed 0.06 sec 2: 2: funcs= VDW 2: auths= BH 2: dr, rMax = 0.200000 20.000000 2: iSpin r dens Vxc dExc/dDens diff 2: 1 0.000 0.047620227 -0.999477920 2: 1 0.200 0.047382720 -0.999360161 -1.000195026 0.000834865 2: 1 0.400 0.046677283 -0.999006885 -0.998709321 -0.000297564 2: 1 0.600 0.045524817 -0.987412253 -0.987508059 0.000095805 2: 1 0.800 0.043959010 -0.980158453 -0.980143458 -0.000014995 2: 1 1.000 0.042024703 -0.963929151 -0.963927478 -0.000001674 3: Ex, Ec = -3.716289981 -0.771674483 3: Dx, Dc = 1.192543612 0.121155159 2: 1 1.200 0.039775757 -0.949006509 -0.949005827 -0.000000682 2: 1 1.400 0.037272568 -0.929353368 -0.929356351 0.000002983 2: 1 1.600 0.034579382 -0.908100586 -0.908099063 -0.000001523 2: 1 1.800 0.031761587 -0.884442948 -0.884442162 -0.000000786 2: 1 2.000 0.028883127 -0.858808538 -0.858809374 0.000000836 2: 1 2.200 0.026004187 -0.831341143 -0.831341125 -0.000000017 2: 1 2.400 0.023179251 -0.802320622 -0.802320398 -0.000000223 2: 1 2.600 0.020455616 -0.772056571 -0.772056930 0.000000358 3: i1 i2 i3 iSpin Vxc dExc/dDens diff 3: 2 8 13 2 -0.313847006 -0.313846988 -0.000000018 2: 1 2.800 0.017872394 -0.740675199 -0.740674874 -0.000000326 2: 1 3.000 0.015460016 -0.708430779 -0.708429556 -0.000001223 2: 1 3.200 0.013240188 -0.675669578 -0.675674006 0.000004429 2: 1 3.400 0.011226266 -0.642459702 -0.642454693 -0.000005009 2: 1 3.600 0.009423960 -0.609091304 -0.609092448 0.000001144 2: 1 3.800 0.007832284 -0.575839731 -0.575841531 0.000001800 2: 1 4.000 0.006444664 -0.542697531 -0.542696461 -0.000001070 3: 4 2 23 2 -0.524218962 -0.524218947 -0.000000014 2: 1 4.200 0.005250115 -0.510078329 -0.510077514 -0.000000815 2: 1 4.400 0.004234421 -0.478003232 -0.478007540 0.000004308 2: 1 4.600 0.003381238 -0.446577649 -0.446566566 -0.000011083 2: 1 4.800 0.002673091 -0.416186718 -0.416202730 0.000016011 2: 1 5.000 0.002092223 -0.386734472 -0.386724841 -0.000009631 2: 1 5.200 0.001621280 -0.359258071 -0.359253814 -0.000004257 2: 1 5.400 0.001243837 -0.329009264 -0.329019031 0.000009766 3: 5 6 2 1 -0.626312320 -0.626312328 0.000000008 2: 1 5.600 0.000944766 -0.268263860 -0.268258609 -0.000005251 2: 1 5.800 0.000710460 -0.184072378 -0.184073423 0.000001045 2: 1 6.000 0.000528944 -0.147193854 -0.147194457 0.000000603 2: 1 6.200 0.000389881 -0.169127143 -0.169125287 -0.000001857 2: 1 6.400 0.000284517 -0.195915387 -0.195917509 0.000002122 2: 1 6.600 0.000205559 -0.203472102 -0.203471426 -0.000000676 2: 1 6.800 0.000147033 -0.198598658 -0.198597592 -0.000001066 2: 1 7.000 0.000104122 -0.189565923 -0.189567430 0.000001507 3: 4 2 9 2 -0.561691010 -0.561691005 -0.000000005 2: 1 7.200 0.000072999 -0.181016372 -0.181015280 -0.000001093 2: 1 7.400 0.000050669 -0.173604245 -0.173604994 0.000000748 2: 1 7.600 0.000034818 -0.165710223 -0.165709116 -0.000001107 2: 1 7.800 0.000023687 -0.155572229 -0.155573540 0.000001310 2: 1 8.000 0.000015954 -0.142174017 -0.142175066 0.000001050 2: 1 8.200 0.000010638 -0.126477393 -0.126473509 -0.000003883 2: 1 8.400 0.000007022 -0.110553043 -0.110555104 0.000002060 2: 1 8.600 0.000004589 -0.096226748 -0.096227608 0.000000861 3: 7 3 21 1 -0.491741169 -0.491741176 0.000000007 2: 1 8.800 0.000002969 -0.084195519 -0.084194595 -0.000000924 2: 1 9.000 0.000001902 -0.074352560 -0.074354361 0.000001801 2: 1 9.200 0.000001206 -0.066227937 -0.066230345 0.000002408 2: 1 9.400 0.000000757 -0.059254673 -0.059259092 0.000004419 2: 1 9.600 0.000000470 -0.053256096 -0.053258876 0.000002780 2: 1 9.800 0.000000289 -0.047889328 -0.047892333 0.000003005 2: 1 10.000 0.000000176 -0.043050812 -0.043053582 0.000002771 2: 1 10.200 0.000000106 -0.038722914 -0.038725317 0.000002403 3: 1 2 0 2 -0.680189858 -0.680189871 0.000000013 2: 1 10.400 0.000000063 -0.034770816 -0.034772940 0.000002124 2: 1 10.600 0.000000037 -0.031177334 -0.031179201 0.000001867 2: 1 10.800 0.000000022 -0.027908137 -0.027909793 0.000001656 2: 1 11.000 0.000000013 -0.024937534 -0.024938986 0.000001452 2: 1 11.200 0.000000007 -0.022242269 -0.022243515 0.000001245 2: 1 11.400 0.000000004 -0.019801203 -0.019802302 0.000001099 2: 1 11.600 0.000000002 -0.017594752 -0.017596006 0.000001255 2: 1 11.800 0.000000001 -0.015604553 -0.015605211 0.000000658 2: iSpin r dens Vxc dExc/dDens diff 2: 2 0.000 0.031746818 -0.915508806 2: 2 0.200 0.031588480 -0.915751674 -0.916586876 0.000835202 2: 2 0.400 0.031118189 -0.916480278 -0.916182756 -0.000297522 2: 2 0.600 0.030349878 -0.905234497 -0.905330300 0.000095803 2: 2 0.800 0.029306007 -0.899618247 -0.899603218 -0.000015029 2: 2 1.000 0.028016469 -0.884545454 -0.884543777 -0.000001678 2: 2 1.200 0.026517171 -0.871612702 -0.871612027 -0.000000675 2: 2 1.400 0.024848378 -0.853952605 -0.853955582 0.000002977 2: 2 1.600 0.023052921 -0.835057592 -0.835056081 -0.000001510 2: 2 1.800 0.021174391 -0.813963082 -0.813962307 -0.000000775 2: 2 2.000 0.019255418 -0.791103995 -0.791104838 0.000000843 2: 2 2.200 0.017336125 -0.766590785 -0.766590763 -0.000000022 2: 2 2.400 0.015452834 -0.740674175 -0.740673948 -0.000000227 2: 2 2.600 0.013637077 -0.713633471 -0.713633826 0.000000355 2: 2 2.800 0.011914930 -0.685564496 -0.685564173 -0.000000323 2: 2 3.000 0.010306678 -0.656691901 -0.656690678 -0.000001223 2: 2 3.200 0.008826792 -0.627334141 -0.627338568 0.000004427 2: 2 3.400 0.007484177 -0.597534542 -0.597529531 -0.000005012 2: 2 3.600 0.006282640 -0.567562765 -0.567563907 0.000001142 2: 2 3.800 0.005221523 -0.537678412 -0.537680207 0.000001795 2: 2 4.000 0.004296443 -0.507860006 -0.507858937 -0.000001070 2: 2 4.200 0.003500077 -0.478500307 -0.478499492 -0.000000815 2: 2 4.400 0.002822947 -0.449602251 -0.449606559 0.000004309 2: 2 4.600 0.002254159 -0.421308745 -0.421297664 -0.000011081 2: 2 4.800 0.001782061 -0.394081537 -0.394097550 0.000016013 2: 2 5.000 0.001394815 -0.368503162 -0.368493533 -0.000009629 2: 2 5.200 0.001080853 -0.338654863 -0.338650608 -0.000004256 2: 2 5.400 0.000829225 -0.277895720 -0.277905487 0.000009767 2: 2 5.600 0.000629844 -0.196381546 -0.196376297 -0.000005250 2: 2 5.800 0.000473640 -0.161618667 -0.161619715 0.000001048 2: 2 6.000 0.000352629 -0.182070066 -0.182070669 0.000000603 2: 2 6.200 0.000259921 -0.206718897 -0.206717038 -0.000001859 2: 2 6.400 0.000189678 -0.212964826 -0.212966945 0.000002118 2: 2 6.600 0.000137039 -0.206427971 -0.206427295 -0.000000676 2: 2 6.800 0.000098022 -0.195576084 -0.195575020 -0.000001064 2: 2 7.000 0.000069415 -0.184792808 -0.184794315 0.000001507 2: 2 7.200 0.000048666 -0.176119925 -0.176118834 -0.000001092 2: 2 7.400 0.000033779 -0.169045503 -0.169046254 0.000000751 2: 2 7.600 0.000023212 -0.161554180 -0.161553078 -0.000001102 2: 2 7.800 0.000015792 -0.151793526 -0.151794848 0.000001322 2: 2 8.000 0.000010636 -0.138751509 -0.138752581 0.000001072 2: 2 8.200 0.000007092 -0.123406831 -0.123402998 -0.000003833 2: 2 8.400 0.000004681 -0.107833248 -0.107835423 0.000002176 2: 2 8.600 0.000003059 -0.093844217 -0.093845341 0.000001124 2: 2 8.800 0.000001979 -0.082118108 -0.082117784 -0.000000324 2: 2 9.000 0.000001268 -0.072533230 -0.072536399 0.000003169 2: 2 9.200 0.000000804 -0.064613896 -0.064617440 0.000003544 2: 2 9.400 0.000000504 -0.057796389 -0.057800206 0.000003817 2: 2 9.600 0.000000313 -0.051913010 -0.051915903 0.000002893 2: 2 9.800 0.000000193 -0.046631823 -0.046634643 0.000002820 2: 2 10.000 0.000000117 -0.041859516 -0.041862067 0.000002550 2: 2 10.200 0.000000071 -0.037586671 -0.037588904 0.000002233 2: 2 10.400 0.000000042 -0.033684342 -0.033686321 0.000001979 2: 2 10.600 0.000000025 -0.030139120 -0.030140869 0.000001749 2: 2 10.800 0.000000015 -0.026918806 -0.026920326 0.000001520 2: 2 11.000 0.000000008 -0.023998661 -0.023999989 0.000001328 2: 2 11.200 0.000000005 -0.021355613 -0.021356851 0.000001238 2: 2 11.400 0.000000003 -0.018968230 -0.018969178 0.000000948 2: 2 11.600 0.000000002 -0.016816386 -0.016817212 0.000000826 2: avgDiffVxc, maxDiffVxc = 0.000088778 0.000835202 7/9 Test #2: libgridxc_test2 .................. Passed 591.52 sec 4: 4: funcs= VDW 4: auths= BH 4: dr, dx, Ecut = 0.024000 0.408248 59.217626 4: rMax, rBuff = 12.000000 3.000000 4: atomEx, cellEx, diff = -4.299743248 -4.299745396 0.000002148 4: atomEc, cellEc, diff = -0.679499275 -0.679753307 0.000254032 4: atomDx, cellDx, diff = 1.349799036 1.349797201 0.000001835 4: atomDc, cellDc, diff = 0.155982425 0.155866069 0.000116356 4: avgDiffVxc, maxDiffVxc = 0.000006162 0.038047291 8/9 Test #4: libgridxc_test4 .................. Passed 704.01 sec 3: xc stress * volume = 3: -4.405894836 -0.011039400 0.003122993 3: -0.011039400 -4.442866097 0.004079677 3: 0.003122993 0.004079677 -4.466819185 3: dExc/dStrain = 3: -4.405917144 -0.011032696 0.003063851 3: -0.011032696 -4.442868111 0.004097451 3: 0.003063851 0.004097451 -4.466975974 3: diff = 3: 0.000022309 -0.000006705 0.000059142 3: -0.000006705 0.000002015 -0.000017774 3: 0.000059142 -0.000017774 0.000156789 9/9 Test #3: libgridxc_test3 .................. Passed 739.73 sec 100% tests passed, 0 tests failed out of 9 Total Test time (real) = 740.02 sec make[1]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' create-stamp debian/debhelper-build-stamp fakeroot debian/rules binary dh binary --buildsystem=cmake dh_testroot -O--buildsystem=cmake dh_prep -O--buildsystem=cmake dh_auto_install --destdir=debian/libgridxc-dev/ -O--buildsystem=cmake cd obj-arm-linux-gnueabihf && make -j4 install DESTDIR=/build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[1]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' /usr/bin/cmake -S/build/reproducible-path/libgridxc-2.0.2 -B/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf//CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f CMakeFiles/libgridxc-lib.dir/build.make CMakeFiles/libgridxc-lib.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles/libgridxc-lib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f CMakeFiles/libgridxc-lib.dir/build.make CMakeFiles/libgridxc-lib.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'CMakeFiles/libgridxc-lib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 64%] Built target libgridxc-lib make -f Testers/CMakeFiles/libgridxc-test1.dir/build.make Testers/CMakeFiles/libgridxc-test1.dir/depend make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/depend make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/DependInfo.cmake "--color=" make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test1.dir/build.make Testers/CMakeFiles/libgridxc-test1.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test1.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/build [ 68%] Built target libgridxc-test1 make -f Testers/CMakeFiles/libgridxc-test6.dir/build.make Testers/CMakeFiles/libgridxc-test6.dir/depend make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/build make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test3.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test4.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test2.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 72%] Built target libgridxc-test3 make -f Testers/CMakeFiles/libgridxc-test_libxc.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/DependInfo.cmake "--color=" [ 76%] Built target libgridxc-test4 [ 80%] Built target libgridxc-test2 make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/depend make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test6.dir/build.make Testers/CMakeFiles/libgridxc-test6.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test6.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_libxc.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_libxc.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 84%] Built target libgridxc-test6 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/build make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_libxc2.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.2 /build/reproducible-path/libgridxc-2.0.2/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_hse06.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_match.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [ 88%] Built target libgridxc-test_libxc [ 92%] Built target libgridxc-test_libxc2 [ 96%] Built target libgridxc-test_match make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_hse06.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' [100%] Built target libgridxc-test_hse06 make[2]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf/CMakeFiles 0 make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "RelWithDebInfo" -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/lib/arm-linux-gnueabihf/cmake/libgridxc/libgridxc-config.cmake -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/lib/arm-linux-gnueabihf/cmake/libgridxc/libgridxc-config-version.cmake -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/lib/arm-linux-gnueabihf/pkgconfig/libgridxc.pc -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/lib/arm-linux-gnueabihf/libgridxc.a -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/lib/arm-linux-gnueabihf/cmake/libgridxc/libgridxc-targets.cmake -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/lib/arm-linux-gnueabihf/cmake/libgridxc/libgridxc-targets-relwithdebinfo.cmake -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0 -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_lda.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_array.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_gpfa_core_sp.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_radfft.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_atom.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_alloc.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_xcmod.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_precision.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_gpfa_core_dp.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_chkgmx.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_xwpbe.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_vv_vdwxc.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_hybrids.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_config.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_debugxc.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_moreparallelsubs.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_cellsubs.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_walltime.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_sorting.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_am05.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_fftr.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_minvec.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_io.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_cell.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_mesh3d.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_bessph.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_mesh1d.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_sys.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_interpolation.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_gga.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_fft_gpfa.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_vdwxc.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/include/libgridxc/GNU-14.2.0/gridxc_fft3d.mod -- Installing: /build/reproducible-path/libgridxc-2.0.2/debian/libgridxc-dev/usr/share/licenses/libgridxc/COPYING make[1]: Leaving directory '/build/reproducible-path/libgridxc-2.0.2/obj-arm-linux-gnueabihf' dh_installdocs -O--buildsystem=cmake dh_installchangelogs -O--buildsystem=cmake dh_installinit -O--buildsystem=cmake dh_installsystemduser -O--buildsystem=cmake dh_perl -O--buildsystem=cmake dh_link -O--buildsystem=cmake dh_strip_nondeterminism -O--buildsystem=cmake dh_compress -O--buildsystem=cmake dh_fixperms -O--buildsystem=cmake dh_missing -O--buildsystem=cmake dh_dwz -O--buildsystem=cmake dh_strip -O--buildsystem=cmake dh_makeshlibs -O--buildsystem=cmake dh_shlibdeps -O--buildsystem=cmake dh_installdeb -O--buildsystem=cmake dh_gencontrol -O--buildsystem=cmake dpkg-gencontrol: warning: Depends field of package libgridxc-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -O--buildsystem=cmake dh_builddeb -O--buildsystem=cmake dpkg-deb: building package 'libgridxc-dev' in '../libgridxc-dev_2.0.2-1_armhf.deb'. dpkg-genbuildinfo --build=binary -O../libgridxc_2.0.2-1_armhf.buildinfo dpkg-genchanges --build=binary -O../libgridxc_2.0.2-1_armhf.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration I: user script /srv/workspace/pbuilder/16941/tmp/hooks/B01_cleanup starting I: user script /srv/workspace/pbuilder/16941/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/16941 and its subdirectories I: Current time: Fri Nov 22 05:58:12 +14 2024 I: pbuilder-time-stamp: 1732204692