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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec

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This commit is contained in:
2487 2020-11-26 20:16:20 +01:00
commit 50f3e4de26
32 changed files with 157858 additions and 3 deletions
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2
CC_cc-pvdz.txt
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@ -352,6 +352,6 @@ CC3 -279.632903200419094 -0.915583810723581
CC4 -279.633395016566340 -0.916075626870853
CCSD -279.591139307707863 -0.873819918012385
CCSDT -279.630035882850507 -0.912716493155011
CCSDTQ
CCSDTQ -279.633089963354792 -0.915770573661020
CCSD(T) -279.6304634 -0.9131440103

2
Manuscript/Ec.tex
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@ -146,7 +146,7 @@ We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for
\hline
CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\
CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\
CCSDTQ & & & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & & & $-295.5712$ & $-955.4$ & & \\
CCSDTQ & & & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & & & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\
\hline
CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\
\hline

13
cyclopentadiene/cc-pvdz/cyclopentadiene.ang Normal file
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@ -0,0 +1,13 @@
11
C 0.00000000 0.00000000 -1.23358114
C 0.00000000 1.17587988 -0.30094937
C 0.00000000 -1.17587988 -0.30094937
C 0.00000000 0.73298691 0.97248442
C 0.00000000 -0.73298691 0.97248442
H 0.87912477 0.00000000 -1.88606325
H -0.87912477 0.00000000 -1.88606325
H 0.00000000 2.20428982 -0.62504626
H 0.00000000 -2.20428982 -0.62504626
H 0.00000000 1.34683318 1.85927632
H 0.00000000 -1.34683318 1.85927632

4488
cyclopentadiene/cc-pvdz/cyclopentadiene.localized.nofci.out Normal file
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27
cyclopentadiene/cc-pvdz/localize.sh Executable file
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@ -0,0 +1,27 @@
#!/bin/bash
# localize.sh xyz basis ezfio charge multiplicity
XYZ=$1
BASIS=$2
EZFIO=${3%/}
CHARGE=${4:-0}
MULT=${5:-1}
./localize \
-b $BASIS \
-x $XYZ \
-i $EZFIO \
-c $CHARGE \
-m $MULT \
-o ${EZFIO}.mo \
-s "sp"
cp -r ${EZFIO} ${EZFIO}.localized
source ~/tmpdir/qp2/quantum_package.rc
qp set_file ${EZFIO}.localized
cat ${EZFIO}.mo | qp set mo_basis mo_coef

17
cyclopentadiene/cc-pvdz/run_loc.sh Executable file
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@ -0,0 +1,17 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.localized.nofci.out

161
cyclopentadiene/cc-pvdz/slurm-497446.out Normal file
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@ -0,0 +1,161 @@
+ INPUT=cyclopentadiene
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 57253 -ocomm=
+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
+++ cd /users/p18005/veril/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/veril/qp2
++ QP_ROOT=/tmpdir/veril/qp2
++ WD=/users/p18005/veril/tmpdir/Ec/cyclopentadiene/cc-pvdz
++ cd /tmpdir/veril/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 57253 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 57253 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 57253 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 57253 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++ NINJA=/tmpdir/veril/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 57253 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 57253 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/veril/qp2/include:
++++ [[ -z /tmpdir/veril/qp2/include: ]]
++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 57253 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 57253 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/veril/tmpdir/Ec/cyclopentadiene/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ ./localize.sh cyclopentadiene.ang /tmpdir/veril/qp2/data/basis/cc-pvdz cyclopentadiene
./localize.sh: ligne12: ./localize: Aucun fichier ou dossier de ce type
cat: cyclopentadiene.mo: Aucun fichier ou dossier de ce type
Syntax Error

26867
cyclopentadiene/cc-pvdz/slurm-498044.out Normal file
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11
imidazole/cc-pvdz/imidazole.ang Normal file
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@ -0,0 +1,11 @@
9
C 0.22047002 1.09013818 0.00000000
C -0.80762172 -0.85908302 0.00000000
C 0.55119348 -1.02135132 0.00000000
N -1.00726641 0.50226832 0.00000000
N 1.18649703 0.20152884 0.00000000
H 0.34661972 2.15771097 0.00000000
H -1.89181141 0.97423200 0.00000000
H -1.62120791 -1.55873998 0.00000000
H 1.10425494 -1.94208620 0.00000000

3470
imidazole/cc-pvdz/imidazole.localized.nofci.out Normal file
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8552
imidazole/cc-pvdz/imidazole.mo Normal file
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27
imidazole/cc-pvdz/localize.sh Executable file
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@ -0,0 +1,27 @@
#!/bin/bash
# localize.sh xyz basis ezfio charge multiplicity
XYZ=$1
BASIS=$2
EZFIO=${3%/}
CHARGE=${4:-0}
MULT=${5:-1}
./localize \
-b $BASIS \
-x $XYZ \
-i $EZFIO \
-c $CHARGE \
-m $MULT \
-o ${EZFIO}.mo \
-s "sp"
cp -r ${EZFIO} ${EZFIO}.localized
source ~/tmpdir/qp2/quantum_package.rc
qp set_file ${EZFIO}.localized
cat ${EZFIO}.mo | qp set mo_basis mo_coef

17
imidazole/cc-pvdz/run_loc.sh Executable file
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@ -0,0 +1,17 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.localized.nofci.out

7582
imidazole/cc-pvdz/slurm-500149.out Normal file
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335
pyrazine/cc-pvdz/pyrazine.nofci.out
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@ -4846,3 +4846,338 @@ Iter Energy S^2 Residual
4 -263.4530066296 0.012424 0.111E-05
5 -263.4530106650 0.012417 0.401E-06
6 -263.4530115246 0.012411 0.776E-07
7 -263.4530117801 0.012409 0.163E-07
8 -263.4530118298 0.012411 0.312E-08
9 -263.4530118386 0.012411 0.692E-09
10 -263.4530118405 0.012412 0.123E-09
11 -263.4530118409 0.012412 0.256E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 130.470798 GB ] [ VIRT MEM : 155.200859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 656278.494315 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 44.846230 GB ] [ VIRT MEM : 58.325840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 656287.483618 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4530118408892
* S^2 of state 1 0.1241196770357880E-01
* Saved determinants 83885877
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.554932 GB ] [ VIRT MEM : 47.453159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 657365.115093 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83833851
.. >>>>> [ RES MEM : 42.554932 GB ] [ VIRT MEM : 47.453159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 657365.300147 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83833851
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4530118408892
.. >>>>> [ RES MEM : 56.927486 GB ] [ VIRT MEM : 61.824261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 657435.041279 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83833851
.. >>>>> [ RES MEM : 56.927486 GB ] [ VIRT MEM : 61.824261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 657435.219841 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83833851
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 84919834
* Number of fragmented tasks 17670
* Number of threads for PT2 72
* Memory (Gb) 41.15297536838800
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5728946963 0.414E-02 0.7149091008 0.0211196490 6975.1119
4 -263.5735255444 0.284E-02 0.7188911660 0.0212402531 8605.6035
5 -263.5749416718 0.263E-02 0.7275540694 0.0215004316 10007.3149
6 -263.5746200714 0.214E-02 0.7263171611 0.0214258498 11538.8150
7 -263.5745599030 0.180E-02 0.7260022468 0.0214220312 12802.5844
8 -263.5737482990 0.176E-02 0.7191001079 0.0213451847 14328.5430
9 -263.5735478056 0.160E-02 0.7178039173 0.0213103735 15801.7358
10 -263.5738366831 0.145E-02 0.7204903202 0.0213340571 16222.9351
11 -263.5738954545 0.129E-02 0.7214322299 0.0213300532 16601.7851
12 -263.5736944353 0.119E-02 0.7216783670 0.0212595698 17794.2274
13 -263.5736705563 0.109E-02 0.7221769366 0.0212438329 18352.6296
14 -263.5738401439 0.103E-02 0.7230527712 0.0212795587 19599.4105
15 -263.5739428850 0.948E-03 0.7230448862 0.0213106093 20505.1435
16 -263.5739808211 0.887E-03 0.7232277939 0.0213180224 20796.3626
17 -263.5741527363 0.850E-03 0.7249550178 0.0213318841 21000.4181
18 -263.5741479222 0.801E-03 0.7248736487 0.0213343620 22107.8262
19 -263.5743480258 0.803E-03 0.7265465682 0.0213543389 23482.1658
20 -263.5746520774 0.821E-03 0.7285666776 0.0213974834 24653.8225
21 -263.5746116790 0.782E-03 0.7283280116 0.0213888120 25018.2944
22 -263.5744771769 0.757E-03 0.7277553486 0.0213585385 25437.1016
23 -263.5743103327 0.771E-03 0.7267647766 0.0213333519 26020.4264
24 -263.5740988427 0.768E-03 0.7249768159 0.0213068150 26624.5615
25 -263.5739898736 0.744E-03 0.7244036181 0.0212865824 26896.7127
26 -263.5741464566 0.742E-03 0.7252415844 0.0213179595 27205.4376
27 -263.5743178121 0.735E-03 0.7258453074 0.0213593530 28358.6572
28 -263.5743009076 0.708E-03 0.7255700893 0.0213597061 29359.5465
29 -263.5745424457 0.725E-03 0.7270488992 0.0214003620 30518.5833
30 -263.5746846708 0.715E-03 0.7281276186 0.0214179246 31514.2545
31 -263.5746118151 0.682E-03 0.7278001657 0.0214014171 31725.2586
32 -263.5746240422 0.660E-03 0.7281223212 0.0213952851 32686.9008
33 -263.5745055852 0.651E-03 0.7272761806 0.0213769302 33156.7846
34 -263.5744713951 0.631E-03 0.7269609702 0.0213737129 34297.1220
35 -263.5743822826 0.619E-03 0.7264354979 0.0213576933 34674.0241
36 -263.5744961331 0.613E-03 0.7269467959 0.0213827331 35104.6996
37 -263.5744102985 0.597E-03 0.7265046241 0.0213649752 35412.7407
38 -263.5743721955 0.582E-03 0.7261583068 0.0213621080 35749.5361
39 -263.5743727794 0.567E-03 0.7260953752 0.0213639540 36336.6098
40 -263.5743844470 0.553E-03 0.7261537915 0.0213661100 36810.0725
41 -263.5744296091 0.541E-03 0.7265411067 0.0213698664 37703.3879
42 -263.5745878952 0.534E-03 0.7274456753 0.0213974227 38509.2965
43 -263.5746210012 0.522E-03 0.7278347047 0.0213973143 39446.5494
44 -263.5746311704 0.510E-03 0.7279602311 0.0213974688 39717.8940
45 -263.5746302029 0.510E-03 0.7278378581 0.0214017311 40072.7165
46 -263.5747813671 0.522E-03 0.7287262373 0.0214295091 40442.3512
47 -263.5750178300 0.537E-03 0.7301527266 0.0214721697 41218.7558
48 -263.5750381770 0.526E-03 0.7303573342 0.0214728933 41426.5948
49 -263.5751331762 0.524E-03 0.7310128480 0.0214872334 41742.6651
50 -263.5752134793 0.522E-03 0.7316053451 0.0214964702 42376.5441
51 -263.5752014144 0.512E-03 0.7316778296 0.0214896082 42714.2585
52 -263.5752876398 0.510E-03 0.7324470703 0.0214991820 43053.2052
53 -263.5752146167 0.505E-03 0.7321828396 0.0214821288 43256.7329
54 -263.5752520779 0.497E-03 0.7324847398 0.0214854492 43629.4624
55 -263.5752695868 0.484E-03 0.7323764689 0.0214948014 44053.7995
56 -263.5751387595 0.493E-03 0.7316245735 0.0214710000 44542.1372
58 -263.5752632918 0.519E-03 0.7322610741 0.0214936284 44939.5575
59 -263.5752724268 0.510E-03 0.7322889572 0.0214948891 45167.4646
60 -263.5752296715 0.503E-03 0.7320388772 0.0214869010 45215.5420
61 -263.5751493313 0.497E-03 0.7315943776 0.0214732809 45543.6756
62 -263.5750799200 0.494E-03 0.7312066518 0.0214602788 45829.2295
63 -263.5750365433 0.488E-03 0.7308760723 0.0214532917 46411.2405
64 -263.5751493987 0.493E-03 0.7316587935 0.0214695047 46664.4813
65 -263.5751711709 0.486E-03 0.7316124731 0.0214782881 46712.4117
67 -263.5751152544 0.473E-03 0.7314079442 0.0214657342 46957.6665
68 -263.5751165857 0.473E-03 0.7314949823 0.0214633540 47308.2681
69 -263.5751572967 0.468E-03 0.7316381632 0.0214729679 48263.7134
71 -263.5752006091 0.456E-03 0.7318231578 0.0214837328 48288.8324
72 -263.5751910473 0.450E-03 0.7317410344 0.0214823911 48558.6740
73 -263.5751614324 0.445E-03 0.7313683362 0.0214819828 48588.0632
74 -263.5752090087 0.441E-03 0.7314562120 0.0214956860 49289.3559
75 -263.5752529175 0.437E-03 0.7317145721 0.0215024975 49484.1675
76 -263.5752176926 0.433E-03 0.7315033266 0.0214969113 49561.1109
77 -263.5751995713 0.424E-03 0.7314273401 0.0214925362 50121.6248
78 -263.5751524526 0.421E-03 0.7312667140 0.0214819614 50373.6025
79 -263.5751513146 0.415E-03 0.7312781517 0.0214810441 50684.1696
80 -263.5751434244 0.410E-03 0.7313395647 0.0214766154 50980.1273
81 -263.5751327643 0.405E-03 0.7313346190 0.0214734602 51297.8136
82 -263.5750418170 0.400E-03 0.7308589853 0.0214549249 51400.0831
83 -263.5750366430 0.395E-03 0.7306610808 0.0214587461 51713.0678
84 -263.5751480039 0.406E-03 0.7314211782 0.0214748033 51824.1136
85 -263.5751277626 0.402E-03 0.7314012046 0.0214690307 52028.2758
86 -263.5751992783 0.403E-03 0.7317610977 0.0214827245 52444.5835
87 -263.5751821817 0.399E-03 0.7316672734 0.0214794400 52774.6573
88 -263.5751418827 0.397E-03 0.7314774065 0.0214716555 52838.2905
89 -263.5750966945 0.395E-03 0.7311382520 0.0214650120 53023.1265
90 -263.5750505316 0.393E-03 0.7309037233 0.0214562566 53276.3148
91 -263.5751211858 0.395E-03 0.7313165038 0.0214695972 53693.5942
92 -263.5751403525 0.388E-03 0.7314467520 0.0214727914 53832.4562
93 -263.5751234680 0.384E-03 0.7314355657 0.0214670429 54080.1387
94 -263.5751148113 0.380E-03 0.7314451715 0.0214637146 54386.2616
95 -263.5751776901 0.382E-03 0.7318174738 0.0214742123 54511.9000
96 -263.5751832843 0.378E-03 0.7318276747 0.0214760656 54547.1835
97 -263.5752001346 0.374E-03 0.7318733718 0.0214812459 54913.6456
98 -263.5752101517 0.372E-03 0.7319965923 0.0214821248 55014.9058
99 -263.5752149791 0.368E-03 0.7320157519 0.0214828156 55087.8597
100 -263.5752001143 0.365E-03 0.7319322375 0.0214800902 55409.2385
101 -263.5751937815 0.361E-03 0.7319395609 0.0214783939 55544.7267
102 -263.5751665664 0.359E-03 0.7317322139 0.0214743297 55692.2646
103 -263.5751679395 0.355E-03 0.7318585094 0.0214717251 55932.6803
104 -263.5751567311 0.352E-03 0.7318053160 0.0214690622 56350.1218
105 -263.5751350646 0.349E-03 0.7316526061 0.0214654266 56753.6353
106 -263.5751717160 0.348E-03 0.7318813307 0.0214711956 56859.3967
107 -263.5751837393 0.348E-03 0.7319577641 0.0214719331 56862.0851
108 -263.5751611566 0.345E-03 0.7317356211 0.0214700436 57415.7659
111 -263.5752493074 0.346E-03 0.7320779435 0.0214912158 57718.7075
112 -263.5752364198 0.343E-03 0.7319003576 0.0214909131 58010.6453
113 -263.5751955804 0.343E-03 0.7316121440 0.0214846641 58144.8167
114 -263.5751595046 0.342E-03 0.7314288403 0.0214776997 58423.9895
115 -263.5751649455 0.339E-03 0.7314711599 0.0214786924 58653.6916
116 -263.5751700566 0.336E-03 0.7314425162 0.0214814742 58823.6845
117 -263.5751473482 0.334E-03 0.7313280397 0.0214769415 59057.7085
119 -263.5751721691 0.329E-03 0.7315080181 0.0214803317 59397.2635
120 -263.5751967011 0.327E-03 0.7316532684 0.0214842132 59496.1050
121 -263.5752258056 0.326E-03 0.7318528664 0.0214884717 59759.6301
122 -263.5752582036 0.325E-03 0.7320570012 0.0214940118 59896.2327
123 -263.5752567425 0.322E-03 0.7319932276 0.0214949550 60218.1715
124 -263.5752641834 0.320E-03 0.7321010444 0.0214949277 60555.6508
125 -263.5752381072 0.318E-03 0.7318865961 0.0214917962 60871.1174
126 -263.5753064553 0.323E-03 0.7323321415 0.0215021906 61151.2244
127 -263.5753408037 0.322E-03 0.7325507941 0.0215073214 61471.2857
128 -263.5753450291 0.320E-03 0.7325448578 0.0215083967 61671.5100
129 -263.5754502565 0.323E-03 0.7332130976 0.0215251947 61896.4422
131 -263.5754442814 0.327E-03 0.7331526657 0.0215244818 61901.0616
132 -263.5754287344 0.325E-03 0.7330619572 0.0215215113 61961.8859
133 -263.5754261107 0.322E-03 0.7330753434 0.0215201114 62000.6475
134 -263.5753840458 0.323E-03 0.7328799746 0.0215120050 62228.7986
135 -263.5754273235 0.323E-03 0.7331221961 0.0215198258 62387.1397
136 -263.5754373610 0.321E-03 0.7332798192 0.0215189740 62494.2726
137 -263.5754262999 0.319E-03 0.7331435374 0.0215187123 62808.8966
138 -263.5753980711 0.318E-03 0.7329927859 0.0215134063 63049.2816
139 -263.5753952748 0.316E-03 0.7329639854 0.0215131515 63125.3935
140 -263.5753884955 0.312E-03 0.7328508596 0.0215143281 63139.0786
141 -263.5753653010 0.311E-03 0.7327457306 0.0215092415 63291.7865
142 -263.5754125139 0.312E-03 0.7330289645 0.0215171076 63492.5551
143 -263.5754273659 0.310E-03 0.7331108810 0.0215197658 63774.7437
144 -263.5754139472 0.308E-03 0.7330620183 0.0215168271 63865.8475
145 -263.5753970548 0.307E-03 0.7329672660 0.0215138556 63996.3155
146 -263.5753985419 0.305E-03 0.7330031780 0.0215133369 64111.0788
147 -263.5754280492 0.304E-03 0.7331378021 0.0215200011 64333.7714
148 -263.5754376160 0.302E-03 0.7332041528 0.0215213802 64447.4715
149 -263.5754123013 0.301E-03 0.7330140548 0.0215182291 64626.7766
150 -263.5754508788 0.301E-03 0.7332856586 0.0215242727 64688.8963
151 -263.5754765559 0.301E-03 0.7334678313 0.0215279119 64891.4554
152 -263.5754801161 0.299E-03 0.7334931248 0.0215284575 65152.3075
153 -263.5755157580 0.299E-03 0.7337629001 0.0215328781 65355.9335
154 -263.5755158963 0.297E-03 0.7337997975 0.0215324245 65613.8715
155 -263.5755145807 0.295E-03 0.7337425601 0.0215339057 65843.6349
156 -263.5755006977 0.294E-03 0.7335911002 0.0215331791 66011.6545
157 -263.5755113349 0.293E-03 0.7336840720 0.0215341256 66204.6175
158 -263.5755329336 0.292E-03 0.7338958461 0.0215357110 66260.5526
159 -263.5755523593 0.290E-03 0.7340202899 0.0215388209 66465.4448
160 -263.5755670719 0.289E-03 0.7341376114 0.0215407214 66634.4009
161 -263.5756014484 0.289E-03 0.7342637395 0.0215487352 66675.4001
162 -263.5756196872 0.288E-03 0.7344385699 0.0215502574 66787.7934
163 -263.5755810103 0.289E-03 0.7341826385 0.0215439654 67055.1794
165 -263.5755997088 0.281E-03 0.7342556075 0.0215483487 67266.0623
166 -263.5756035281 0.279E-03 0.7343387850 0.0215475066 67268.8445
167 -263.5756493683 0.281E-03 0.7346004974 0.0215558139 67429.0397
168 -263.5756833234 0.281E-03 0.7348594185 0.0215604025 67615.7059
169 -263.5756653276 0.280E-03 0.7347661686 0.0215574751 67830.1699
170 -263.5756597878 0.279E-03 0.7347199958 0.0215567728 68071.2958
171 -263.5756710833 0.277E-03 0.7347856861 0.0215586045 68226.5075
172 -263.5756563613 0.276E-03 0.7346598271 0.0215571888 68510.4271
173 -263.5756512446 0.274E-03 0.7346940212 0.0215548602 68593.4725
174 -263.5756591741 0.273E-03 0.7347237725 0.0215568651 68760.3740
175 -263.5756687832 0.272E-03 0.7348181618 0.0215575279 69001.3229
176 -263.5756880398 0.269E-03 0.7348934595 0.0215617976 69096.9424
177 -263.5756934458 0.267E-03 0.7349469338 0.0215622167 69285.0965
178 -263.5756729985 0.267E-03 0.7347991038 0.0215596457 69320.2140
179 -263.5756832606 0.265E-03 0.7348120632 0.0215631019 69358.8195
180 -263.5756774548 0.264E-03 0.7348065353 0.0215611411 69415.6786
181 -263.5756600612 0.263E-03 0.7346729412 0.0215585719 69664.6045
182 -263.5756609952 0.262E-03 0.7346695302 0.0215589586 69916.6435
183 -263.5756869155 0.258E-03 0.7348651084 0.0215624873 69934.6656
184 -263.5756654426 0.258E-03 0.7347336568 0.0215590026 69989.1705
185 -263.5757025035 0.259E-03 0.7349703959 0.0215649962 70064.2715
186 -263.5757039948 0.258E-03 0.7349576474 0.0215655422 70211.3815
187 -263.5756893711 0.257E-03 0.7348331200 0.0215640828 70221.8205
188 -263.5757069448 0.256E-03 0.7349017162 0.0215678705 70483.3976
189 -263.5756753959 0.252E-03 0.7348069338 0.0215603261 70530.0065
190 -263.5756761919 0.251E-03 0.7348606401 0.0215597063 70794.7407
191 -263.5757363251 0.256E-03 0.7351802928 0.0215714603 70940.1280
192 -263.5757380737 0.255E-03 0.7352544066 0.0215703240 71085.5965
193 -263.5757330091 0.254E-03 0.7352652487 0.0215684785 71301.6216
194 -263.5756994426 0.255E-03 0.7350644266 0.0215630188 71447.0718
195 -263.5756998508 0.253E-03 0.7350592883 0.0215636900 71609.0527
196 -263.5756803490 0.253E-03 0.7348975387 0.0215612270 71740.6513
198 -263.5757112786 0.251E-03 0.7351446180 0.0215648131 71946.7818
199 -263.5757179108 0.250E-03 0.7351761439 0.0215661710 71995.5297
201 -263.5757087596 0.248E-03 0.7351287214 0.0215641382 72214.4448
202 -263.5757181474 0.247E-03 0.7351957591 0.0215653862 72219.9680
203 -263.5757353304 0.247E-03 0.7351778340 0.0215715734 72423.9367
205 -263.5757621833 0.246E-03 0.7353455127 0.0215763326 72516.8746
206 -263.5757271878 0.247E-03 0.7350966031 0.0215713317 72581.0677
207 -263.5756979198 0.248E-03 0.7348924266 0.0215670258 72804.0986
208 -263.5757164428 0.247E-03 0.7349830056 0.0215704978 72846.5895
209 -263.5756997575 0.246E-03 0.7348273117 0.0215695780 72921.2865
210 -263.5756947823 0.245E-03 0.7347699112 0.0215692179 72952.0726
211 -263.5756805765 0.245E-03 0.7346827898 0.0215666843 73181.3978
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 56.167950 GB ] [ VIRT MEM : 61.988628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 730941.715821 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83833851
.. >>>>> [ RES MEM : 56.167950 GB ] [ VIRT MEM : 61.988628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 730941.895042 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83833851
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8620095861217926
Summary at N_det = 83885877
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45301184
# PT2 -0.12264899 0.00024425
# rPT2 -0.12006007 0.00023910
#
# E+PT2 -263.57566083 0.00024425
# E+rPT2 -263.57307191 0.00023910
# ============ =============================
N_det = 83885877
N_states = 1
* State 1
< S^2 > = 1.241196770357880E-002
E = -263.453011840889
Variance = 0.734558927106780
PT norm = 0.146845296610169
PT2 = -0.122648993556116
rPT2 = -0.120060073228205
E+PT2 = -263.575660834445 +/- 2.442522918564238E-004
E+rPT2 = -263.573071914117 +/- 2.390965241228987E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1032.17026075165
Vee = 296.471026473254
Vecp = 0.000000000000000E+000
T = 263.164178060331
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1273 -263.59320573
-0.1303 -263.60065432
-0.1327 -263.59917906
-0.1335 -263.60199443
-0.1348 -263.60293424
-0.1364 -263.60190167
-0.1384 -263.60323313
=========== ===================
* Number of unique beta determinants 6991144
* Number of unique alpha determinants 7068922

13250
pyrazine/cc-pvdz/slurm-493750.out
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218
pyridine/cc-pvdz/pyridine.nofci.out
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@ -4886,3 +4886,221 @@ Iter Energy S^2 Residual
6 -247.5640427793 0.172E-02 0.7258532786 0.0227647541 13676.9342
7 -247.5646411707 0.157E-02 0.7291267937 0.0228854973 15435.9397
8 -247.5648350440 0.133E-02 0.7309472565 0.0229172084 17095.2202
9 -247.5646538333 0.118E-02 0.7290266056 0.0229063624 18907.9131
10 -247.5647964037 0.106E-02 0.7300851290 0.0229240926 19263.1386
11 -247.5647893421 0.944E-03 0.7295897290 0.0229319117 20281.7091
12 -247.5645675209 0.889E-03 0.7281287918 0.0228961865 21793.6757
13 -247.5647041445 0.828E-03 0.7293929593 0.0229082463 22966.3371
14 -247.5644941546 0.795E-03 0.7272940651 0.0228970806 24615.9994
15 -247.5645705462 0.743E-03 0.7284563335 0.0228889099 26086.3714
16 -247.5645597404 0.694E-03 0.7281340500 0.0228925667 26400.1502
17 -247.5647190573 0.671E-03 0.7285588327 0.0229327084 26991.6780
18 -247.5645135524 0.681E-03 0.7281473222 0.0228736618 28440.4982
19 -247.5644016694 0.654E-03 0.7268047968 0.0228751603 30140.3471
20 -247.5644244196 0.620E-03 0.7272783692 0.0228757405 31880.9091
21 -247.5642143780 0.627E-03 0.7260210291 0.0228436409 32127.2307
22 -247.5641376890 0.602E-03 0.7259472887 0.0228194770 33103.1025
23 -247.5639293624 0.613E-03 0.7246425980 0.0227864019 33684.9908
24 -247.5639688637 0.579E-03 0.7250138663 0.0227859565 34844.4591
25 -247.5637079556 0.614E-03 0.7229617994 0.0227574295 35505.9979
26 -247.5636719686 0.591E-03 0.7227603558 0.0227487501 35922.8741
27 -247.5636926640 0.569E-03 0.7229269419 0.0227514175 37458.6308
28 -247.5638246068 0.564E-03 0.7236892831 0.0227741599 39046.3582
29 -247.5638793826 0.547E-03 0.7240521535 0.0227838899 40442.8217
30 -247.5638761771 0.528E-03 0.7239958239 0.0227848037 41899.5103
31 -247.5640202593 0.531E-03 0.7253574170 0.0227973687 42573.6470
32 -247.5638713353 0.521E-03 0.7245631940 0.0227655876 44099.1428
33 -247.5638183022 0.508E-03 0.7237252791 0.0227695593 44995.9811
34 -247.5637821234 0.494E-03 0.7235588671 0.0227590909 46475.9098
35 -247.5637778266 0.480E-03 0.7234134634 0.0227608186 47114.3492
36 -247.5637742511 0.466E-03 0.7234007854 0.0227591425 47905.4334
37 -247.5636179243 0.463E-03 0.7224099331 0.0227341177 48566.6212
38 -247.5636330347 0.451E-03 0.7224758391 0.0227375841 48867.1402
39 -247.5636420276 0.439E-03 0.7224967984 0.0227402674 49350.0392
40 -247.5637161693 0.434E-03 0.7230862071 0.0227479420 50015.7556
41 -247.5638812785 0.455E-03 0.7240539458 0.0227758388 51450.8701
42 -247.5638612491 0.444E-03 0.7242085067 0.0227639266 52853.9431
43 -247.5638348947 0.435E-03 0.7242870503 0.0227523633 54169.1671
44 -247.5638730427 0.422E-03 0.7244040145 0.0227641858 54471.7512
45 -247.5638786273 0.413E-03 0.7245013663 0.0227633317 55307.5202
46 -247.5639326860 0.407E-03 0.7250509400 0.0227661423 55536.9053
47 -247.5640885055 0.407E-03 0.7258560342 0.0228001892 57148.6411
48 -247.5641969756 0.413E-03 0.7262163151 0.0228263347 57554.3563
49 -247.5641385637 0.408E-03 0.7259666422 0.0228109461 57976.4437
50 -247.5641626927 0.401E-03 0.7259984585 0.0228179526 59131.6642
51 -247.5641234209 0.395E-03 0.7255567506 0.0228165223 59832.3722
52 -247.5640943981 0.388E-03 0.7254442597 0.0228108157 60358.6128
53 -247.5639404698 0.406E-03 0.7245664577 0.0227830305 60717.3093
54 -247.5639334640 0.398E-03 0.7242812385 0.0227886017 61360.1425
55 -247.5638144216 0.409E-03 0.7234695284 0.0227718222 62049.6892
56 -247.5638419599 0.402E-03 0.7238034735 0.0227717052 62212.5127
57 -247.5639968898 0.425E-03 0.7248142817 0.0227957810 62415.3704
58 -247.5640369501 0.419E-03 0.7249915596 0.0228040963 63197.9472
59 -247.5640652145 0.405E-03 0.7252902517 0.0228036164 63414.6263
60 -247.5640457567 0.399E-03 0.7251536905 0.0227997356 63702.9947
61 -247.5640502562 0.392E-03 0.7251848421 0.0228010246 64077.5162
62 -247.5640874150 0.387E-03 0.7252709476 0.0228117064 64529.0828
63 -247.5641256345 0.383E-03 0.7254416044 0.0228181995 65607.7937
64 -247.5641350702 0.377E-03 0.7256205125 0.0228162481 65759.4304
65 -247.5642483902 0.388E-03 0.7264346928 0.0228314538 65887.3841
66 -247.5642895735 0.385E-03 0.7267392887 0.0228364357 65924.2647
67 -247.5642421308 0.382E-03 0.7262859005 0.0228330466 66363.2932
68 -247.5642011354 0.378E-03 0.7260568158 0.0228256387 67083.6035
69 -247.5641060221 0.382E-03 0.7253903125 0.0228114655 68009.2101
70 -247.5641422097 0.378E-03 0.7256512441 0.0228170438 68084.0275
71 -247.5641611623 0.373E-03 0.7256981166 0.0228222137 69206.0651
72 -247.5641718737 0.368E-03 0.7257142278 0.0228247312 69500.4914
73 -247.5641801208 0.363E-03 0.7257055787 0.0228273657 69765.1221
74 -247.5641844540 0.358E-03 0.7258271537 0.0228259369 70871.4060
75 -247.5641553358 0.354E-03 0.7255364294 0.0228239857 71173.5079
76 -247.5641344918 0.350E-03 0.7254784263 0.0228184062 71513.0180
77 -247.5641777435 0.348E-03 0.7257836098 0.0228243269 72590.2905
78 -247.5641228048 0.348E-03 0.7254351394 0.0228160158 73489.6129
79 -247.5641208357 0.338E-03 0.7254889854 0.0228147437 73845.8604
80 -247.5640748956 0.336E-03 0.7251749229 0.0228078830 74667.5593
81 -247.5640346574 0.335E-03 0.7249403804 0.0228013520 74871.1712
82 -247.5640409323 0.331E-03 0.7250892095 0.0227991158 75456.4972
83 -247.5640628110 0.327E-03 0.7251678947 0.0228041932 75606.6733
84 -247.5640686616 0.323E-03 0.7251676906 0.0228058429 76352.2316
85 -247.5640573511 0.320E-03 0.7251531783 0.0228021220 76709.2681
86 -247.5641276002 0.324E-03 0.7254162446 0.0228189916 77529.7161
87 -247.5641209767 0.320E-03 0.7253168355 0.0228191660 78288.3581
88 -247.5640860456 0.318E-03 0.7251052011 0.0228140002 78593.0676
89 -247.5641885014 0.331E-03 0.7257106612 0.0228313846 78850.0152
90 -247.5641945694 0.328E-03 0.7258008837 0.0228303904 78960.3056
91 -247.5642154239 0.317E-03 0.7259080490 0.0228339014 80009.4379
92 -247.5641887344 0.314E-03 0.7256804613 0.0228316190 80404.2028
93 -247.5641928877 0.311E-03 0.7256187050 0.0228349786 80711.7964
94 -247.5641676208 0.309E-03 0.7255248634 0.0228295691 80998.1863
95 -247.5641461950 0.306E-03 0.7254424955 0.0228242115 81217.7022
96 -247.5641771868 0.304E-03 0.7255590691 0.0228324405 81673.9554
97 -247.5641812358 0.309E-03 0.7256515605 0.0228308383 82589.3761
98 -247.5641912133 0.306E-03 0.7257155031 0.0228320828 82778.3792
99 -247.5642088687 0.303E-03 0.7257545373 0.0228364832 82869.3362
100 -247.5642127056 0.300E-03 0.7257555921 0.0228380219 83209.1958
101 -247.5642053328 0.297E-03 0.7256414409 0.0228388457 83544.3293
102 -247.5642112171 0.295E-03 0.7257199549 0.0228383574 83648.8961
103 -247.5641694013 0.295E-03 0.7254243257 0.0228322372 84513.8334
104 -247.5641803997 0.292E-03 0.7255345833 0.0228327292 85466.7692
105 -247.5641839885 0.289E-03 0.7256493130 0.0228303250 86239.5835
106 -247.5641991225 0.287E-03 0.7256174849 0.0228358314 86439.1774
107 -247.5642138480 0.285E-03 0.7256592187 0.0228393039 86632.6662
108 -247.5642952701 0.279E-03 0.7262889021 0.0228484476 86905.7742
109 -247.5642548193 0.279E-03 0.7260789654 0.0228404797 87000.5144
110 -247.5643111195 0.282E-03 0.7263749904 0.0228517250 87407.0921
111 -247.5642893360 0.280E-03 0.7262479593 0.0228481017 88005.9492
112 -247.5642902517 0.278E-03 0.7262372246 0.0228484019 88280.8545
113 -247.5643143576 0.277E-03 0.7264521791 0.0228502592 88732.5855
114 -247.5643327643 0.275E-03 0.7265478081 0.0228537527 89489.8831
115 -247.5643709840 0.275E-03 0.7268890402 0.0228572381 89967.4834
116 -247.5643340544 0.275E-03 0.7266589617 0.0228514572 90269.7912
117 -247.5643289477 0.273E-03 0.7266153736 0.0228508463 90371.6693
118 -247.5643273946 0.270E-03 0.7265838584 0.0228515163 90587.2339
119 -247.5643546730 0.270E-03 0.7267068875 0.0228572091 90810.6512
120 -247.5643568858 0.267E-03 0.7266576565 0.0228591205 91652.5171
121 -247.5642786144 0.265E-03 0.7262213508 0.0228448851 92055.4575
122 -247.5642370846 0.266E-03 0.7259362120 0.0228386213 92259.0772
123 -247.5642860503 0.269E-03 0.7261968629 0.0228477853 93088.2375
124 -247.5642643372 0.267E-03 0.7261102110 0.0228430712 93969.6703
125 -247.5642731416 0.265E-03 0.7261450453 0.0228444080 94523.5211
126 -247.5642606396 0.263E-03 0.7260546847 0.0228429200 95298.6752
127 -247.5642350105 0.263E-03 0.7258948999 0.0228386780 95531.3790
128 -247.5642864805 0.266E-03 0.7261708294 0.0228483685 96214.4092
129 -247.5642625443 0.265E-03 0.7260249480 0.0228442842 96421.3222
130 -247.5642526035 0.263E-03 0.7258746641 0.0228448767 96544.4247
131 -247.5642621464 0.261E-03 0.7258842089 0.0228475741 97223.3186
132 -247.5642507781 0.259E-03 0.7258081260 0.0228463076 97550.5043
133 -247.5642485209 0.257E-03 0.7257835721 0.0228459576 97727.9685
134 -247.5641919486 0.255E-03 0.7254244210 0.0228371109 97988.0134
135 -247.5641810346 0.253E-03 0.7254066811 0.0228339258 98370.4358
136 -247.5642146924 0.254E-03 0.7255250763 0.0228415871 98668.2892
137 -247.5642187321 0.252E-03 0.7255894070 0.0228415390 99383.6615
138 -247.5642747910 0.256E-03 0.7259223408 0.0228512109 99906.3942
139 -247.5642517065 0.256E-03 0.7257427571 0.0228481441 **********
140 -247.5642314689 0.255E-03 0.7256059999 0.0228448357 **********
141 -247.5642337610 0.253E-03 0.7255920056 0.0228459395 **********
142 -247.5642170041 0.252E-03 0.7254445081 0.0228444058 **********
143 -247.5642161811 0.250E-03 0.7253965207 0.0228454983 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 56.828304 GB ] [ VIRT MEM : 62.282562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 791110.977987 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845833
.. >>>>> [ RES MEM : 56.828304 GB ] [ VIRT MEM : 62.282562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 791111.159504 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845833
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8551009241236716
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.43879694
# PT2 -0.12541924 0.00024976
# rPT2 -0.12261797 0.00024419
#
# E+PT2 -247.56421618 0.00024976
# E+rPT2 -247.56141491 0.00024419
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.129787336129350E-002
E = -247.438796937703
Variance = 0.725396520712838
PT norm = 0.151147273699117
PT2 = -0.125419243416165
rPT2 = -0.122617974678377
E+PT2 = -247.564216181119 +/- 2.497644871393255E-004
E+rPT2 = -247.561414912381 +/- 2.441859377032445E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.851917231275
Vee = 287.721148015909
Vecp = 0.000000000000000E+000
T = 247.169994925769
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1290 -247.59526778
-0.1322 -247.59787638
-0.1344 -247.59520782
-0.1359 -247.59299967
-0.1375 -247.59070412
-0.1387 -247.59019964
-0.1421 -247.58998370
=========== ===================
* Number of unique beta determinants 6526708
* Number of unique alpha determinants 6626109

7948
pyridine/cc-pvdz/slurm-490268.out
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159
pyrimidine/cc-pvdz/pyrimidine.nofci.out
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@ -5027,3 +5027,162 @@ Iter Energy S^2 Residual
96 -263.5816268326 0.333E-03 0.7584752240 0.0226251354 77934.8580
97 -263.5815613154 0.336E-03 0.7579808430 0.0226171326 78563.2749
98 -263.5815229451 0.335E-03 0.7576259854 0.0226131602 78758.4232
99 -263.5815217919 0.332E-03 0.7577003450 0.0226104220 78919.9684
100 -263.5815629374 0.331E-03 0.7580003665 0.0226159864 79151.1359
101 -263.5816150686 0.332E-03 0.7582731339 0.0226256910 79429.0406
102 -263.5816732032 0.334E-03 0.7586439011 0.0226351269 79605.6841
103 -263.5816056226 0.337E-03 0.7581471167 0.0226258646 80312.8920
104 -263.5815923161 0.334E-03 0.7580277591 0.0226247081 81215.7458
105 -263.5816114583 0.332E-03 0.7581314556 0.0226280082 81782.1565
106 -263.5815998559 0.329E-03 0.7581202503 0.0226242513 82099.1200
107 -263.5815878925 0.326E-03 0.7580458783 0.0226220147 82107.3833
108 -263.5816053462 0.323E-03 0.7582311722 0.0226222859 82374.3979
109 -263.5816290946 0.321E-03 0.7583614119 0.0226268403 82407.5650
110 -263.5816013747 0.319E-03 0.7581917224 0.0226226645 82832.0626
111 -263.5815475646 0.321E-03 0.7579168143 0.0226127210 83342.8549
112 -263.5815554766 0.318E-03 0.7578792552 0.0226158821 83489.1604
113 -263.5815565766 0.315E-03 0.7578296449 0.0226176568 84144.7232
114 -263.5815827249 0.313E-03 0.7581758873 0.0226175267 84703.9452
115 -263.5815729381 0.311E-03 0.7581361235 0.0226156756 85058.0259
116 -263.5815885425 0.308E-03 0.7581076638 0.0226221348 85192.9970
117 -263.5815744080 0.308E-03 0.7581105793 0.0226169652 85195.7356
118 -263.5816824817 0.324E-03 0.7587889372 0.0226348944 85551.2747
119 -263.5817028522 0.322E-03 0.7589471108 0.0226372206 85783.3040
120 -263.5816798357 0.320E-03 0.7588984813 0.0226310535 86517.4424
121 -263.5817103504 0.319E-03 0.7591097192 0.0226358449 86868.4441
122 -263.5817582222 0.320E-03 0.7594039994 0.0226436902 87117.1658
123 -263.5817470151 0.318E-03 0.7593457411 0.0226415203 87863.5176
124 -263.5817461842 0.315E-03 0.7593976079 0.0226399765 88700.3719
125 -263.5817563210 0.313E-03 0.7594648821 0.0226411785 89228.1779
126 -263.5817991174 0.313E-03 0.7597002817 0.0226487470 89922.7390
127 -263.5818011349 0.311E-03 0.7596125441 0.0226516036 90150.6162
128 -263.5817809461 0.309E-03 0.7595568200 0.0226463211 90751.8739
129 -263.5817612103 0.307E-03 0.7594269073 0.0226432638 90956.1300
130 -263.5817577783 0.305E-03 0.7594589206 0.0226410943 91143.5939
131 -263.5817573260 0.303E-03 0.7594105659 0.0226421153 91486.4033
132 -263.5817637991 0.301E-03 0.7594126534 0.0226438930 91757.0370
133 -263.5817827319 0.299E-03 0.7595835876 0.0226459696 91984.5881
134 -263.5817755137 0.297E-03 0.7595200937 0.0226450019 92237.6865
135 -263.5817995146 0.295E-03 0.7596502168 0.0226496435 92507.5080
136 -263.5818023243 0.293E-03 0.7596116911 0.0226517126 92825.0445
137 -263.5817711734 0.293E-03 0.7594035233 0.0226465406 93559.1598
138 -263.5817951067 0.292E-03 0.7595194860 0.0226517618 94087.7558
139 -263.5817941125 0.290E-03 0.7595330959 0.0226508316 94296.0661
140 -263.5818460642 0.292E-03 0.7598186652 0.0226602565 94497.8508
141 -263.5818465687 0.286E-03 0.7597819025 0.0226615285 94695.5350
142 -263.5818364652 0.284E-03 0.7597454723 0.0226590024 95033.5059
143 -263.5818816101 0.286E-03 0.7600881599 0.0226650523 95505.1709
144 -263.5818460071 0.286E-03 0.7598395795 0.0226594826 95765.6917
145 -263.5818358487 0.284E-03 0.7597577653 0.0226582410 96068.6220
146 -263.5818117109 0.283E-03 0.7596438786 0.0226534175 96367.5795
147 -263.5818322854 0.282E-03 0.7598184073 0.0226556288 96860.7389
148 -263.5818545518 0.281E-03 0.7600058326 0.0226579334 97161.9020
149 -263.5818881264 0.281E-03 0.7601834679 0.0226641701 97513.9344
150 -263.5818953569 0.279E-03 0.7603140487 0.0226639186 97664.8389
151 -263.5818847138 0.282E-03 0.7601377109 0.0226659680 97950.5768
152 -263.5818560177 0.281E-03 0.7599492149 0.0226616643 98618.7018
153 -263.5818888812 0.281E-03 0.7601675844 0.0226669161 99087.7073
154 -263.5818608295 0.281E-03 0.7600408130 0.0226615597 99522.9190
155 -263.5818459416 0.279E-03 0.7598867043 0.0226607082 **********
156 -263.5818314442 0.278E-03 0.7597728023 0.0226586976 **********
157 -263.5818273868 0.276E-03 0.7597412154 0.0226578899 **********
158 -263.5818056137 0.275E-03 0.7596638002 0.0226527616 **********
159 -263.5818089079 0.274E-03 0.7597139444 0.0226525940 **********
160 -263.5818196564 0.272E-03 0.7597910091 0.0226542562 **********
161 -263.5817904955 0.273E-03 0.7595873819 0.0226500920 **********
162 -263.5817874489 0.271E-03 0.7596043704 0.0226486199 **********
163 -263.5817722588 0.270E-03 0.7594946589 0.0226462340 **********
164 -263.5817962006 0.269E-03 0.7596009746 0.0226510184 **********
165 -263.5818015228 0.268E-03 0.7595744376 0.0226534483 **********
166 -263.5818003390 0.266E-03 0.7595120459 0.0226547834 **********
167 -263.5817945271 0.265E-03 0.7594553408 0.0226543119 **********
168 -263.5817727665 0.264E-03 0.7593467802 0.0226501195 **********
169 -263.5817760202 0.262E-03 0.7593502077 0.0226508973 **********
170 -263.5817887708 0.261E-03 0.7594402858 0.0226522505 **********
171 -263.5817989628 0.260E-03 0.7594799889 0.0226547564 **********
172 -263.5818035491 0.258E-03 0.7596145374 0.0226521680 **********
173 -263.5817989552 0.257E-03 0.7596647516 0.0226495865 **********
174 -263.5818004088 0.255E-03 0.7597678739 0.0226479276 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 59.554298 GB ] [ VIRT MEM : 65.331215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 806083.718847 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83841375
.. >>>>> [ RES MEM : 59.554298 GB ] [ VIRT MEM : 65.331215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 806083.901589 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83841375
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8556559545136418
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45406798
# PT2 -0.12773242 0.00025503
# rPT2 -0.12490362 0.00024938
#
# E+PT2 -263.58180041 0.00025503
# E+rPT2 -263.57897160 0.00024938
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.142275864292867E-002
E = -263.454067984036
Variance = 0.759767873866526
PT norm = 0.150492284294178
PT2 = -0.127732424797436
rPT2 = -0.124903616724866
E+PT2 = -263.581800408833 +/- 2.550317210328777E-004
E+rPT2 = -263.578971600760 +/- 2.493836971081518E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.54721579930
Vee = 296.702652586903
Vecp = 0.000000000000000E+000
T = 263.138955006911
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1320 -263.60641737
-0.1352 -263.61144249
-0.1375 -263.60995119
-0.1386 -263.61165749
-0.1402 -263.61142510
-0.1414 -263.61173834
-0.1446 -263.61240592
=========== ===================
* Number of unique beta determinants 6420594
* Number of unique alpha determinants 6518257

2658
pyrimidine/cc-pvdz/slurm-490240.out
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8
pyrrole/cc-pvdz/pyrrole.nofci.out
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@ -4730,3 +4730,11 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4644735083 0.007068 0.155E-02
2 -209.4719232722 0.009402 0.183E-03
3 -209.4721265579 0.009562 0.229E-04
4 -209.4721630104 0.009674 0.931E-06
5 -209.4721661663 0.009680 0.235E-06
6 -209.4721666723 0.009682 0.371E-07
7 -209.4721667892 0.009681 0.657E-08
8 -209.4721668111 0.009681 0.115E-08
9 -209.4721668145 0.009680 0.202E-09

11259
pyrrole/cc-pvdz/slurm-494951.out
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19688
tetrazine/cc-pvdz/slurm-496707.out
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240
tetrazine/cc-pvdz/tetrazine.fci.out
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@ -3986,3 +3986,243 @@ Iter Energy S^2 Residual
3 -295.3843165652 0.006044 0.779E-06
4 -295.3843176822 0.006057 0.363E-07
5 -295.3843177877 0.006064 0.142E-07
6 -295.3843178172 0.006067 0.266E-08
7 -295.3843178247 0.006068 0.491E-09
8 -295.3843178260 0.006069 0.850E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.722435 GB ] [ VIRT MEM : 28.833370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18073.614319 s ] [ CPU TIME: 1265095.080022 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.503799 GB ] [ VIRT MEM : 16.800152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18074.526232 s ] [ CPU TIME: 1265101.996466 s ] <<<<< ..
* Energy of state 1 -295.3843178260325
* S^2 of state 1 0.6068525191629725E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.037949 GB ] [ VIRT MEM : 13.166046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18218.492956 s ] [ CPU TIME: 1266855.886236 s ] <<<<< ..
* Number of generators 10485274
.. >>>>> [ RES MEM : 8.037949 GB ] [ VIRT MEM : 13.166046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18218.516018 s ] [ CPU TIME: 1266857.542820 s ] <<<<< ..
* Number of selectors 10485274
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.3843178260325
.. >>>>> [ RES MEM : 9.091343 GB ] [ VIRT MEM : 14.220257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18225.267886 s ] [ CPU TIME: 1267192.086892 s ] <<<<< ..
* Number of generators 10485274
.. >>>>> [ RES MEM : 9.091343 GB ] [ VIRT MEM : 14.220257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18225.289882 s ] [ CPU TIME: 1267192.108775 s ] <<<<< ..
* Number of selectors 10485274
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 12044031
* Number of fragmented tasks 23802
* Number of threads for PT2 72
* Memory (Gb) 25.53442908070981
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.5333252638 0.177E-02 0.9464674465 0.0253765956 1211.9346
4 -295.5323639097 0.145E-02 0.9362016839 0.0253311922 1434.8227
5 -295.5320837135 0.114E-02 0.9320816313 0.0253439655 1653.8100
6 -295.5331137195 0.142E-02 0.9379583016 0.0255145087 1945.4685
7 -295.5329417081 0.120E-02 0.9391880051 0.0254169622 2162.3140
8 -295.5324520819 0.109E-02 0.9333006016 0.0254240130 2373.0597
9 -295.5319790609 0.107E-02 0.9310732475 0.0253264040 2650.3145
10 -295.5307249445 0.159E-02 0.9231534112 0.0251232725 2755.2252
11 -295.5307184013 0.143E-02 0.9239727724 0.0250952570 2826.1066
12 -295.5303874598 0.135E-02 0.9216490205 0.0250497204 3062.0377
13 -295.5301313683 0.126E-02 0.9205520227 0.0249977983 3275.7166
14 -295.5300054071 0.117E-02 0.9193942493 0.0249805128 3464.5061
15 -295.5304704694 0.122E-02 0.9239190604 0.0250134157 3683.7222
17 -295.5309523218 0.112E-02 0.9284166594 0.0250602095 3751.3245
18 -295.5305004451 0.115E-02 0.9232705976 0.0250436090 3944.5156
19 -295.5304739924 0.107E-02 0.9234390324 0.0250209689 4109.7016
20 -295.5302469381 0.104E-02 0.9222555247 0.0249833170 4393.5276
22 -295.5304313180 0.982E-03 0.9229107166 0.0250240839 4536.9317
23 -295.5302889916 0.948E-03 0.9224056111 0.0249905688 4607.9678
24 -295.5302678141 0.879E-03 0.9228129878 0.0249767520 4774.2517
25 -295.5300173137 0.880E-03 0.9210033446 0.0249433303 4882.7656
27 -295.5300710597 0.814E-03 0.9221215320 0.0249374631 5140.7377
28 -295.5301440512 0.788E-03 0.9233717300 0.0249288583 5346.3741
29 -295.5299774777 0.778E-03 0.9226313707 0.0248910387 5522.7406
30 -295.5299547517 0.752E-03 0.9221508977 0.0248926765 5700.6070
31 -295.5299664308 0.727E-03 0.9223003981 0.0248939285 5786.8799
32 -295.5298750476 0.710E-03 0.9215667852 0.0248820407 5954.3645
33 -295.5299111111 0.685E-03 0.9229874828 0.0248531254 6037.4983
34 -295.5298275885 0.670E-03 0.9223187063 0.0248450445 6244.8416
35 -295.5298575579 0.651E-03 0.9219574609 0.0248643195 6300.1408
36 -295.5297231445 0.647E-03 0.9209807429 0.0248475334 6446.8956
37 -295.5297321005 0.625E-03 0.9208718196 0.0248528816 6499.1267
39 -295.5296334617 0.596E-03 0.9203583981 0.0248293464 6600.1116
40 -295.5296852867 0.584E-03 0.9209719995 0.0248327252 6697.9716
41 -295.5295162917 0.594E-03 0.9200776109 0.0247983464 6876.2716
42 -295.5294252885 0.587E-03 0.9195408052 0.0247820243 7079.9242
43 -295.5292203551 0.611E-03 0.9183227809 0.0247450317 7196.6576
44 -295.5292736893 0.599E-03 0.9186492527 0.0247566290 7238.9467
45 -295.5292349024 0.587E-03 0.9186821113 0.0247419105 7356.0197
47 -295.5291019690 0.574E-03 0.9182707425 0.0247068929 7541.5533
48 -295.5290757667 0.562E-03 0.9179617188 0.0247044881 7604.8757
49 -295.5291433172 0.555E-03 0.9183313684 0.0247196899 7640.2117
50 -295.5291722500 0.544E-03 0.9182652599 0.0247293530 7790.3466
51 -295.5292019687 0.534E-03 0.9182496347 0.0247390696 7905.1529
52 -295.5291984512 0.524E-03 0.9182899499 0.0247378208 7969.2106
53 -295.5292118409 0.514E-03 0.9185562628 0.0247380631 7983.9384
54 -295.5292332387 0.505E-03 0.9186776682 0.0247420321 8093.0478
55 -295.5290643107 0.524E-03 0.9173463416 0.0247206004 8191.7809
58 -295.5291288877 0.500E-03 0.9178422064 0.0247321714 8352.5796
60 -295.5292136127 0.515E-03 0.9187709035 0.0247365199 8420.5616
61 -295.5292451707 0.507E-03 0.9189188890 0.0247448235 8469.5386
63 -295.5293684056 0.490E-03 0.9197886259 0.0247649549 8646.4657
67 -295.5293567706 0.464E-03 0.9201241469 0.0247554010 8745.9148
68 -295.5294115130 0.460E-03 0.9204095365 0.0247651197 8805.9766
69 -295.5294995040 0.462E-03 0.9209528371 0.0247791070 8932.6238
70 -295.5295550774 0.449E-03 0.9212209848 0.0247897967 9003.6187
71 -295.5294960296 0.446E-03 0.9206957248 0.0247842575 9037.3207
72 -295.5294563562 0.442E-03 0.9204290907 0.0247781966 9147.0469
74 -295.5294118640 0.433E-03 0.9198285489 0.0247772843 9275.4820
75 -295.5293811684 0.428E-03 0.9196724012 0.0247719657 9283.3659
77 -295.5293642088 0.420E-03 0.9192918467 0.0247746597 9467.0007
78 -295.5293262672 0.416E-03 0.9190210305 0.0247688664 9609.3226
80 -295.5293716453 0.404E-03 0.9191137498 0.0247807340 9704.1228
81 -295.5293675958 0.399E-03 0.9190781721 0.0247804930 9717.4405
82 -295.5293508119 0.394E-03 0.9192199223 0.0247724406 9777.2357
83 -295.5293262436 0.390E-03 0.9189911093 0.0247688958 9846.0747
84 -295.5292910775 0.387E-03 0.9188037022 0.0247623244 9895.8966
85 -295.5292834545 0.383E-03 0.9187033570 0.0247618235 9942.0900
86 -295.5292879022 0.378E-03 0.9188027381 0.0247616914 10052.8486
87 -295.5292675558 0.374E-03 0.9186543741 0.0247579501 10153.8507
89 -295.5293157233 0.370E-03 0.9189985848 0.0247656719 10220.1526
91 -295.5292919626 0.380E-03 0.9186698903 0.0247684292 10367.0714
93 -295.5292613009 0.373E-03 0.9181787839 0.0247695953 10406.7013
95 -295.5292585173 0.366E-03 0.9182853546 0.0247673669 10441.4864
96 -295.5292872481 0.364E-03 0.9186941677 0.0247676604 10586.1216
97 -295.5292351183 0.364E-03 0.9184750445 0.0247558869 10630.9017
100 -295.5292324794 0.354E-03 0.9182884291 0.0247584120 10656.3606
101 -295.5292327711 0.351E-03 0.9183624340 0.0247577889 10750.7293
103 -295.5292092937 0.345E-03 0.9181099048 0.0247561117 10892.9517
104 -295.5292082177 0.342E-03 0.9179787840 0.0247587887 10965.8456
105 -295.5292644334 0.343E-03 0.9182782351 0.0247685848 11134.6796
110 -295.5293056915 0.331E-03 0.9189156170 0.0247659004 11189.9956
111 -295.5293207376 0.328E-03 0.9189360514 0.0247701964 11235.8901
112 -295.5293272906 0.326E-03 0.9189171257 0.0247720522 11309.0567
113 -295.5293835101 0.328E-03 0.9192631051 0.0247821095 11350.0826
114 -295.5293807256 0.325E-03 0.9193280346 0.0247803255 11377.0967
115 -295.5293451489 0.324E-03 0.9190765308 0.0247746797 11457.1689
118 -295.5292733095 0.318E-03 0.9185866648 0.0247638332 11498.1838
119 -295.5292441307 0.317E-03 0.9183093218 0.0247610314 11548.3857
120 -295.5292535804 0.314E-03 0.9183189146 0.0247633385 11695.2216
122 -295.5292600568 0.309E-03 0.9184206169 0.0247631593 11729.1843
123 -295.5292456090 0.307E-03 0.9182263942 0.0247624025 11838.5112
124 -295.5291862686 0.311E-03 0.9177852103 0.0247541553 11961.8817
126 -295.5292034170 0.306E-03 0.9178428439 0.0247576917 12111.7518
128 -295.5291904111 0.301E-03 0.9176746167 0.0247579556 12136.5942
129 -295.5291893024 0.302E-03 0.9178450903 0.0247531910 12137.9247
131 -295.5291500440 0.300E-03 0.9176597482 0.0247452657 12244.1336
132 -295.5291553480 0.298E-03 0.9177886734 0.0247439840 12277.8989
133 -295.5291531621 0.296E-03 0.9176734319 0.0247452275 12321.9724
134 -295.5291423108 0.294E-03 0.9176422108 0.0247426562 12335.3860
136 -295.5291330921 0.290E-03 0.9176982624 0.0247387048 12394.8918
137 -295.5291500689 0.288E-03 0.9178538480 0.0247404660 12487.4211
138 -295.5291789818 0.288E-03 0.9181049479 0.0247441577 12523.0331
139 -295.5291744526 0.286E-03 0.9180368860 0.0247439599 12531.4839
140 -295.5291948295 0.284E-03 0.9182059276 0.0247471198 12541.1413
141 -295.5291054866 0.277E-03 0.9175465639 0.0247339560 12559.5145
142 -295.5290854171 0.276E-03 0.9173837579 0.0247309917 12613.3303
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.885880 GB ] [ VIRT MEM : 16.568336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30874.024946 s ] [ CPU TIME: 2167813.215180 s ] <<<<< ..
* Number of generators 10485274
.. >>>>> [ RES MEM : 10.885880 GB ] [ VIRT MEM : 16.568336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30874.048123 s ] [ CPU TIME: 2167813.237531 s ] <<<<< ..
* Number of selectors 10485274
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.38431783
# PT2 -0.14476759 0.00027624
# rPT2 -0.14127375 0.00026957
#
# E+PT2 -295.52908542 0.00027624
# E+rPT2 -295.52559158 0.00026957
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.068525191629725E-003
E = -295.384317826032
Variance = 0.917383757948706
PT norm = 0.157260903329268
PT2 = -0.144767591114639
rPT2 = -0.141273751145383
E+PT2 = -295.529085417147 +/- 2.762354379110775E-004
E+rPT2 = -295.525591577178 +/- 2.695687357406009E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674810953
Ven = -1115.44978190875
Vee = 312.309058188368
Vecp = 0.000000000000000E+000
T = 294.898731083397
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1419 -295.66581278
-0.1432 -295.56736564
-0.1440 -295.58479765
-0.1463 -295.58448430
-0.1505 -295.58175912
-0.1591 -295.58307571
-0.1862 -295.57131149
=========== ===================
Wall time: 8:34:58

219
tetrazine/cc-pvdz/tetrazine.natorb.out Normal file
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@ -0,0 +1,219 @@
Date: 16/11/2020 17:49:56
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : tetrazine
Task server running : tcp://172.28.1.42:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.008991 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050118 s ] [ CPU TIME: 0.022676 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052499 s ] [ CPU TIME: 0.023231 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070189 s ] [ CPU TIME: 0.024430 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070806 s ] [ CPU TIME: 0.024866 s ] <<<<< ..
* mo_num 94
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166609 s ] [ CPU TIME: 2.213111 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193917 s ] [ CPU TIME: 3.957184 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 2
Read psi_det
* Number of unique beta determinants 1291354
* Number of unique alpha determinants 1338708
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.211037 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.823984 s ] [ CPU TIME: 3063.948095 s ] <<<<< ..
* Number of active MOs 88
* Number of core MOs 6
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5 6
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
.. >>>>> [ RES MEM : 2.211243 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.827989 s ] [ CPU TIME: 3064.233793 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000
7 1.9894181570 13.9894181570
8 1.9879473294 15.9773654864
9 1.9865593365 17.9639248229
10 1.9827637923 19.9466886151
11 1.9824762962 21.9291649113
12 1.9817645978 23.9109295091
13 1.9786351579 25.8895646670
14 1.9770092781 27.8665739451
15 1.9766159986 29.8431899437
16 1.9730299386 31.8162198823
17 1.9718285538 33.7880484362
18 1.9714072770 35.7594557132
19 1.9659806986 37.7254364118
20 1.9277487655 39.6531851773
21 1.9193281482 41.5725133255
22 0.0861482901 41.6586616156
23 0.0531747565 41.7118363721
24 0.0267567693 41.7385931415
25 0.0208227609 41.7594159024
26 0.0201208928 41.7795367952
27 0.0183635777 41.7979003729
28 0.0163861415 41.8142865143
29 0.0151843934 41.8294709078
30 0.0121182095 41.8415891172
31 0.0114450060 41.8530341232
32 0.0095453491 41.8625794723
33 0.0075123736 41.8700918458
34 0.0074599400 41.8775517858
35 0.0066391439 41.8841909297
36 0.0060228510 41.8902137807
37 0.0057065831 41.8959203638
38 0.0056813121 41.9016016759
39 0.0049351294 41.9065368053
40 0.0048325927 41.9113693980
41 0.0043565088 41.9157259068
42 0.0042729276 41.9199988344
43 0.0041521970 41.9241510314
44 0.0039921746 41.9281432059
45 0.0039846779 41.9321278838
46 0.0038785708 41.9360064546
47 0.0038263509 41.9398328055
48 0.0037968812 41.9436296867
49 0.0037885517 41.9474182384
50 0.0037524425 41.9511706809
51 0.0037221563 41.9548928371
52 0.0033326435 41.9582254806
53 0.0029542527 41.9611797333
54 0.0026469920 41.9638267253
55 0.0023817987 41.9662085240
56 0.0021886269 41.9683971509
57 0.0019976589 41.9703948097
58 0.0019201509 41.9723149607
59 0.0018605716 41.9741755323
60 0.0017615931 41.9759371254
61 0.0017414087 41.9776785341
62 0.0015830458 41.9792615799
63 0.0015805622 41.9808421421
64 0.0014157397 41.9822578818
65 0.0013566096 41.9836144914
66 0.0012212515 41.9848357429
67 0.0011692645 41.9860050074
68 0.0010989966 41.9871040040
69 0.0010407463 41.9881447503
70 0.0010222960 41.9891670463
71 0.0009791423 41.9901461886
72 0.0009382590 41.9910844476
73 0.0008612036 41.9919456512
74 0.0008263819 41.9927720331
75 0.0007871432 41.9935591763
76 0.0007462911 41.9943054674
77 0.0007062925 41.9950117599
78 0.0006174906 41.9956292505
79 0.0005288458 41.9961580962
80 0.0004859691 41.9966440653
81 0.0004521635 41.9970962288
82 0.0004350971 41.9975313259
83 0.0003778767 41.9979092026
84 0.0003472370 41.9982564396
85 0.0003034233 41.9985598629
86 0.0002882683 41.9988481312
87 0.0001946514 41.9990427826
88 0.0001881468 41.9992309294
89 0.0001657421 41.9993966715
90 0.0001648233 41.9995614948
91 0.0001417577 41.9997032525
92 0.0001201733 41.9998234258
93 0.0000982742 41.9999217000
94 0.0000783000 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.852294 s ] [ CPU TIME: 3065.954407 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.853388 s ] [ CPU TIME: 3066.031876 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:31

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17629
thiophene/cc-pvdz/slurm-496706.out
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717
thiophene/cc-pvdz/thiophene.nofci.out
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@ -4110,3 +4110,720 @@ Iter Energy S^2 Residual
61 -552.0276826486 0.369E-03 0.5275418207 0.0215669324 8029.0939
62 -552.0276477094 0.365E-03 0.5273240821 0.0215616962 8125.0739
65 -552.0277364917 0.367E-03 0.5277721115 0.0215787963 8159.7725
67 -552.0277893206 0.357E-03 0.5280966539 0.0215873874 8293.3950
68 -552.0277613155 0.353E-03 0.5280894373 0.0215774849 8384.2107
69 -552.0277644196 0.348E-03 0.5282293516 0.0215730216 8386.1497
71 -552.0277764799 0.339E-03 0.5285357110 0.0215690052 8474.4259
72 -552.0277600182 0.334E-03 0.5284832901 0.0215653665 8490.1070
73 -552.0277365493 0.331E-03 0.5282440616 0.0215656847 8512.5970
74 -552.0277101708 0.327E-03 0.5280891727 0.0215611019 8573.1521
75 -552.0276495793 0.328E-03 0.5277370453 0.0215498490 8667.0939
76 -552.0276449263 0.324E-03 0.5276895226 0.0215493467 8704.2801
77 -552.0276344823 0.320E-03 0.5275907004 0.0215480855 8782.0932
78 -552.0276703765 0.310E-03 0.5277658764 0.0215551440 8795.2264
79 -552.0276646276 0.306E-03 0.5277273962 0.0215540338 8812.9809
80 -552.0276231793 0.305E-03 0.5275227454 0.0215447400 8966.9561
82 -552.0275993683 0.299E-03 0.5274496262 0.0215377896 9002.9719
84 -552.0275542455 0.296E-03 0.5271189322 0.0215330345 9048.8537
85 -552.0275219112 0.294E-03 0.5269334958 0.0215267634 9056.0019
86 -552.0275755271 0.295E-03 0.5271571420 0.0215386990 9184.5464
87 -552.0275485616 0.293E-03 0.5270239324 0.0215332173 9250.5296
91 -552.0275554402 0.286E-03 0.5269966208 0.0215365083 9402.1843
92 -552.0276041978 0.287E-03 0.5271864772 0.0215481296 9470.2177
93 -552.0276160891 0.293E-03 0.5271808907 0.0215536980 9475.3405
94 -552.0275500379 0.297E-03 0.5268318360 0.0215406400 9482.1609
95 -552.0275990091 0.298E-03 0.5270788668 0.0215515270 9524.9544
96 -552.0276611015 0.302E-03 0.5274118421 0.0215637449 9549.0113
97 -552.0276469371 0.299E-03 0.5274219534 0.0215581651 9624.8554
98 -552.0276383888 0.296E-03 0.5273279019 0.0215583129 9656.6070
100 -552.0276118072 0.291E-03 0.5271543482 0.0215537772 9658.4639
101 -552.0276853194 0.294E-03 0.5276217369 0.0215658765 9723.0310
103 -552.0276910746 0.292E-03 0.5276171754 0.0215679462 9757.4370
104 -552.0276762172 0.289E-03 0.5275171848 0.0215654706 9870.1790
107 -552.0276186608 0.284E-03 0.5271863088 0.0215557713 9915.8437
109 -552.0276816475 0.285E-03 0.5274105387 0.0215725405 9974.4096
110 -552.0276733361 0.282E-03 0.5273277490 0.0215729628 9984.0369
111 -552.0276255750 0.274E-03 0.5269682903 0.0215675471 10069.1754
113 -552.0276504556 0.279E-03 0.5270311199 0.0215750951 10207.3518
114 -552.0276765024 0.278E-03 0.5271022273 0.0215825031 10219.7709
117 -552.0276668738 0.271E-03 0.5271599067 0.0215765933 10226.9229
118 -552.0276740679 0.269E-03 0.5271900740 0.0215784038 10239.6937
119 -552.0276825313 0.267E-03 0.5271738892 0.0215821520 10342.6624
120 -552.0276655767 0.265E-03 0.5270919225 0.0215786521 10347.8034
122 -552.0276348615 0.263E-03 0.5269602112 0.0215721974 10396.5709
123 -552.0276512784 0.257E-03 0.5270071291 0.0215777422 10530.8716
126 -552.0276432650 0.251E-03 0.5269421492 0.0215763618 10544.9669
127 -552.0276335419 0.249E-03 0.5269352995 0.0215729310 10584.6344
128 -552.0276541139 0.248E-03 0.5270438828 0.0215764465 10607.2933
131 -552.0276725755 0.243E-03 0.5271809082 0.0215787718 10686.3303
132 -552.0276559382 0.241E-03 0.5270733708 0.0215768406 10725.2057
134 -552.0276744679 0.238E-03 0.5272136505 0.0215791842 10743.9570
135 -552.0276612171 0.236E-03 0.5271926208 0.0215749616 10764.6440
136 -552.0276811976 0.235E-03 0.5273229698 0.0215777636 10802.2550
137 -552.0276828595 0.234E-03 0.5272980974 0.0215792507 10824.3489
138 -552.0276918203 0.232E-03 0.5273337110 0.0215816285 10838.6513
139 -552.0276943819 0.231E-03 0.5273397068 0.0215819649 10853.7459
140 -552.0277128195 0.230E-03 0.5274482123 0.0215854458 10887.9928
142 -552.0276565107 0.229E-03 0.5272582759 0.0215701711 10923.4839
143 -552.0276384393 0.228E-03 0.5271393600 0.0215678579 10941.5916
144 -552.0276588716 0.227E-03 0.5272091927 0.0215733358 10995.3919
146 -552.0276593574 0.224E-03 0.5272227752 0.0215729972 11052.6086
147 -552.0276251559 0.225E-03 0.5270040674 0.0215674938 11067.1996
148 -552.0276308618 0.221E-03 0.5270878737 0.0215665871 11068.9029
149 -552.0276213674 0.220E-03 0.5269954561 0.0215660384 11122.6096
150 -552.0276228150 0.218E-03 0.5270147870 0.0215657324 11143.1763
151 -552.0275855013 0.220E-03 0.5268339360 0.0215581225 11152.3142
152 -552.0275914793 0.219E-03 0.5268342396 0.0215604510 11235.6862
153 -552.0275890068 0.217E-03 0.5268502144 0.0215591571 11266.6146
154 -552.0276037647 0.216E-03 0.5269530213 0.0215612189 11282.6209
155 -552.0275964847 0.214E-03 0.5269202582 0.0215596535 11350.0259
156 -552.0276137719 0.213E-03 0.5270253364 0.0215625297 11378.1364
157 -552.0276000721 0.212E-03 0.5269641472 0.0215592984 11419.1660
158 -552.0276122698 0.211E-03 0.5270432336 0.0215611122 11436.3585
159 -552.0276418966 0.212E-03 0.5272436492 0.0215651857 11438.8561
160 -552.0276588328 0.211E-03 0.5273511316 0.0215679331 11476.7355
163 -552.0276738993 0.208E-03 0.5275265082 0.0215672087 11554.9150
164 -552.0276860463 0.207E-03 0.5276026306 0.0215694210 11586.3584
168 -552.0277541074 0.201E-03 0.5281084347 0.0215771450 11588.7485
169 -552.0277367065 0.201E-03 0.5279979293 0.0215742363 11616.8592
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.353943 GB ] [ VIRT MEM : 17.579639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29587.196010 s ] [ CPU TIME: 2057946.434216 s ] <<<<< ..
* Number of generators 10479004
.. >>>>> [ RES MEM : 12.353943 GB ] [ VIRT MEM : 17.579639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29587.218046 s ] [ CPU TIME: 2057946.456138 s ] <<<<< ..
* Number of selectors 10479004
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8553288429693744
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92361180
# PT2 -0.10412491 0.00020076
# rPT2 -0.10192594 0.00019652
#
# E+PT2 -552.02773671 0.00020076
# E+rPT2 -552.02553773 0.00019652
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 8.045274754328070E-003
E = -551.923611797266
Variance = 0.527997929336352
PT norm = 0.146881708566390
PT2 = -0.104124909281173
rPT2 = -0.101925935071678
E+PT2 = -552.027736706547 +/- 2.007578706373757E-004
E+rPT2 = -552.025537732337 +/- 1.965181418065671E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59184502148
Vee = 404.126181897170
Vecp = 0.000000000000000E+000
T = 551.841400383921
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1029 -552.07573515
-0.1042 -552.04669167
-0.1054 -552.03830900
-0.1076 -552.04284710
-0.1121 -552.04364703
-0.1204 -552.04872963
-0.1382 -552.04717514
=========== ===================
* Number of unique beta determinants 1651246
* Number of unique alpha determinants 1710965
.. >>>>> [ RES MEM : 13.492935 GB ] [ VIRT MEM : 21.724510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31694.454274 s ] [ CPU TIME: 2203342.236451 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 32.86708074063063
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9236117977 0.008045 0.444E-03
2 -551.9255641049 0.008879 0.183E-04
3 -551.9255954528 0.008912 0.461E-05
4 -551.9255999173 0.008927 0.122E-06
5 -551.9256002845 0.008923 0.277E-07
6 -551.9256003326 0.008920 0.610E-08
7 -551.9256003488 0.008917 0.156E-08
8 -551.9256003533 0.008916 0.284E-09
9 -551.9256003539 0.008916 0.428E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 32.857674 GB ] [ VIRT MEM : 45.773350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50550.469137 s ] [ CPU TIME: 3508394.610644 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.326565 GB ] [ VIRT MEM : 21.552139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50552.377368 s ] [ CPU TIME: 3508402.471910 s ] <<<<< ..
* Energy of state 1 -551.9256003539376
* S^2 of state 1 0.8915654531209578E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.841282 GB ] [ VIRT MEM : 18.075943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50829.617391 s ] [ CPU TIME: 3511882.527276 s ] <<<<< ..
* Number of generators 20956538
.. >>>>> [ RES MEM : 12.841282 GB ] [ VIRT MEM : 18.075943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50829.662941 s ] [ CPU TIME: 3511885.799459 s ] <<<<< ..
* Number of selectors 20956538
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9256003539376
.. >>>>> [ RES MEM : 16.438103 GB ] [ VIRT MEM : 21.673443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50845.745668 s ] [ CPU TIME: 3512588.498147 s ] <<<<< ..
* Number of generators 20956538
.. >>>>> [ RES MEM : 16.438103 GB ] [ VIRT MEM : 21.673443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50845.789148 s ] [ CPU TIME: 3512588.541463 s ] <<<<< ..
* Number of selectors 20956538
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 22076941
* Number of fragmented tasks 16967
* Number of threads for PT2 72
* Memory (Gb) 29.08899375520647
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0257912697 0.190E-02 0.5078055131 0.0207411092 2509.7940
4 -552.0269401605 0.187E-02 0.5151813509 0.0209202287 3010.1519
5 -552.0266762485 0.144E-02 0.5148580289 0.0208329509 3384.8309
6 -552.0265360337 0.116E-02 0.5136966511 0.0208265361 3968.4743
7 -552.0268435814 0.103E-02 0.5160494583 0.0208595067 4346.4878
8 -552.0268682854 0.888E-03 0.5161734188 0.0208628234 4850.3151
9 -552.0266984881 0.782E-03 0.5146265032 0.0208610817 5310.4192
10 -552.0269264900 0.735E-03 0.5147436988 0.0209513119 5506.2679
12 -552.0275194173 0.733E-03 0.5185999055 0.0210338520 5910.2339
13 -552.0275752214 0.699E-03 0.5189089758 0.0210477657 6132.8890
14 -552.0274164878 0.666E-03 0.5180179102 0.0210160161 6569.4652
15 -552.0274815369 0.623E-03 0.5186173432 0.0210286873 6826.4518
16 -552.0274064024 0.587E-03 0.5176091918 0.0210372926 7004.5486
18 -552.0275083020 0.500E-03 0.5187279580 0.0210265573 7192.0728
19 -552.0276049628 0.483E-03 0.5189531221 0.0210567509 7673.5727
20 -552.0275818015 0.458E-03 0.5182778864 0.0210761547 8067.2504
21 -552.0275699917 0.413E-03 0.5178537220 0.0210928195 8071.6594
22 -552.0276049041 0.395E-03 0.5181683786 0.0210943011 8358.1391
24 -552.0274636410 0.395E-03 0.5172782070 0.0210729308 8659.5657
25 -552.0275496108 0.389E-03 0.5178307778 0.0210863206 8914.0962
27 -552.0275495656 0.372E-03 0.5183315948 0.0210722025 9267.8565
28 -552.0275287701 0.359E-03 0.5179536741 0.0210765481 9656.8101
29 -552.0274885872 0.349E-03 0.5179760613 0.0210616499 9983.4519
30 -552.0275570600 0.343E-03 0.5185229373 0.0210700228 10367.1871
31 -552.0275783438 0.333E-03 0.5188378174 0.0210679129 10392.7019
32 -552.0275916419 0.322E-03 0.5187998944 0.0210725493 10814.1587
33 -552.0275258468 0.320E-03 0.5183913475 0.0210614008 11011.6174
34 -552.0275246368 0.311E-03 0.5181745622 0.0210707853 11294.4566
35 -552.0275309701 0.302E-03 0.5181626129 0.0210730032 11439.2409
36 -552.0275364230 0.294E-03 0.5181993614 0.0210751005 11658.9099
38 -552.0276947518 0.302E-03 0.5189126394 0.0211109056 11742.6211
39 -552.0276765585 0.295E-03 0.5189915907 0.0211004319 11891.8338
40 -552.0276964981 0.288E-03 0.5189718926 0.0211087057 12143.9589
41 -552.0275227258 0.319E-03 0.5180475892 0.0210738020 12362.7289
42 -552.0274988701 0.312E-03 0.5179612011 0.0210659368 12607.0920
43 -552.0275573302 0.310E-03 0.5183034784 0.0210757552 12955.4759
46 -552.0276319482 0.284E-03 0.5187306600 0.0210880307 13128.4240
47 -552.0276498268 0.279E-03 0.5188772087 0.0210894596 13359.7595
48 -552.0276809379 0.282E-03 0.5189732801 0.0210994095 13429.6251
49 -552.0277082603 0.278E-03 0.5192663270 0.0210989311 13586.0180
50 -552.0277650299 0.278E-03 0.5194595861 0.0211138677 13796.8399
51 -552.0276984279 0.263E-03 0.5189672961 0.0211067066 13936.6730
53 -552.0276826498 0.253E-03 0.5188163286 0.0211049244 13949.5769
54 -552.0276311171 0.253E-03 0.5184761300 0.0210976233 14216.5974
56 -552.0275850658 0.251E-03 0.5184188342 0.0210813958 14233.1372
57 -552.0275647546 0.248E-03 0.5184122548 0.0210744911 14242.9870
58 -552.0274857875 0.256E-03 0.5179529926 0.0210607890 14425.6561
60 -552.0273849784 0.261E-03 0.5172143266 0.0210494579 14527.7107
61 -552.0273775947 0.257E-03 0.5172193699 0.0210476926 14616.0341
63 -552.0274407176 0.257E-03 0.5174948294 0.0210622581 14862.3790
64 -552.0274379362 0.253E-03 0.5174860899 0.0210609748 14986.1030
67 -552.0274361930 0.238E-03 0.5174289100 0.0210631993 15046.8690
68 -552.0274495050 0.235E-03 0.5175406286 0.0210637952 15225.8839
70 -552.0275152950 0.233E-03 0.5177681457 0.0210796406 15336.2704
72 -552.0274038339 0.237E-03 0.5171825295 0.0210574825 15403.2000
73 -552.0274034072 0.234E-03 0.5171627938 0.0210578550 15439.6119
74 -552.0274345875 0.233E-03 0.5173573846 0.0210628650 15671.0740
76 -552.0274253006 0.236E-03 0.5173501285 0.0210598116 15890.2780
77 -552.0274197649 0.233E-03 0.5173505907 0.0210578087 15897.2200
78 -552.0273713385 0.233E-03 0.5169584567 0.0210539185 16001.6810
80 -552.0274036417 0.228E-03 0.5172064884 0.0210581735 16214.1649
82 -552.0273759440 0.224E-03 0.5169882381 0.0210557391 16361.9419
83 -552.0273893423 0.221E-03 0.5170473442 0.0210584328 16422.8570
85 -552.0273156072 0.215E-03 0.5166611352 0.0210441972 16600.3670
87 -552.0273637565 0.214E-03 0.5169651587 0.0210519675 16754.7655
89 -552.0274130834 0.217E-03 0.5171555068 0.0210648217 16843.5580
91 -552.0274455727 0.217E-03 0.5174693018 0.0210665183 17070.2140
93 -552.0273708644 0.219E-03 0.5170629682 0.0210518671 17255.6720
94 -552.0273701539 0.212E-03 0.5170512167 0.0210523053 17339.7760
97 -552.0273300082 0.211E-03 0.5168849435 0.0210431874 17386.3559
98 -552.0273201320 0.209E-03 0.5168043137 0.0210428063 17548.9842
100 -552.0273523746 0.211E-03 0.5170071214 0.0210479740 17660.3860
101 -552.0273730858 0.211E-03 0.5172596367 0.0210469305 17699.4759
103 -552.0273777196 0.219E-03 0.5172430855 0.0210497504 17805.7840
105 -552.0274360023 0.218E-03 0.5175287091 0.0210618509 17870.4849
106 -552.0274424095 0.216E-03 0.5175906725 0.0210621602 17981.4030
109 -552.0274039501 0.215E-03 0.5174234556 0.0210532398 18111.5240
110 -552.0274044139 0.213E-03 0.5174558034 0.0210523606 18255.6970
112 -552.0273888344 0.211E-03 0.5173516708 0.0210496451 18281.1942
114 -552.0274409515 0.216E-03 0.5175891786 0.0210622105 18446.5260
115 -552.0274264424 0.215E-03 0.5174465215 0.0210617892 18463.8050
116 -552.0273996898 0.214E-03 0.5173248348 0.0210556023 18549.5870
117 -552.0273809647 0.213E-03 0.5172153439 0.0210520877 18620.6570
118 -552.0273775886 0.212E-03 0.5172194940 0.0210506001 18655.6125
119 -552.0273969839 0.211E-03 0.5172692602 0.0210561136 18763.1354
121 -552.0274096091 0.210E-03 0.5174110285 0.0210563307 18924.9281
123 -552.0274479640 0.210E-03 0.5176287901 0.0210633053 18935.9062
124 -552.0274026740 0.209E-03 0.5173038768 0.0210573129 19020.5023
125 -552.0273825497 0.209E-03 0.5171915480 0.0210534570 19105.5550
126 -552.0273580925 0.208E-03 0.5170377976 0.0210494645 19216.2009
127 -552.0273600070 0.207E-03 0.5170255695 0.0210504570 19223.9600
128 -552.0273555689 0.205E-03 0.5170068950 0.0210494490 19323.5399
131 -552.0273450262 0.201E-03 0.5170235746 0.0210450468 19392.8579
132 -552.0273477450 0.199E-03 0.5170442487 0.0210452165 19452.7971
135 -552.0273388600 0.198E-03 0.5169691319 0.0210438729 19474.7826
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.811554 GB ] [ VIRT MEM : 23.358006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70396.452742 s ] [ CPU TIME: 4905847.547086 s ] <<<<< ..
* Number of generators 20956538
.. >>>>> [ RES MEM : 17.811554 GB ] [ VIRT MEM : 23.358006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70396.497052 s ] [ CPU TIME: 4905847.590665 s ] <<<<< ..
* Number of selectors 20956538
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8585116994384473
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92560035
# PT2 -0.10173851 0.00019801
# rPT2 -0.09964166 0.00019393
#
# E+PT2 -552.02733886 0.00019801
# E+rPT2 -552.02524201 0.00019393
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 8.915654531209578E-003
E = -551.925600353938
Variance = 0.516969131945910
PT norm = 0.145065064219184
PT2 = -0.101738506047793
rPT2 = -9.964165963126032E-002
E+PT2 = -552.027338859985 +/- 1.980083381768440E-004
E+rPT2 = -552.025242013569 +/- 1.939273555629004E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59217035096
Vee = 404.121330169745
Vecp = 0.000000000000000E+000
T = 551.844588884155
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1019 -552.01234256
-0.1029 -552.02717734
-0.1042 -552.03067444
-0.1054 -552.03097866
-0.1076 -552.03652958
-0.1121 -552.04022589
-0.1204 -552.04650155
=========== ===================
* Number of unique beta determinants 2769799
* Number of unique alpha determinants 2837610
.. >>>>> [ RES MEM : 23.741192 GB ] [ VIRT MEM : 34.017242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79109.230568 s ] [ CPU TIME: 5499159.674361 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41938486
* Number of threads for diagonalization 72
* Memory(Gb) 64.00182540342212
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9255999489 0.008916 0.715E-03
2 -551.9286934954 0.010116 0.422E-04
3 -551.9287551979 0.010150 0.923E-05
4 -551.9287652584 0.010170 0.278E-06
5 -551.9287661341 0.010156 0.848E-07
6 -551.9287662812 0.010140 0.176E-07
7 -551.9287663289 0.010128 0.460E-08
8 -551.9287663406 0.010122 0.100E-08
9 -551.9287663430 0.010121 0.224E-09
10 -551.9287663435 0.010120 0.389E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 64.361443 GB ] [ VIRT MEM : 82.130783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165453.394217 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.428623 GB ] [ VIRT MEM : 33.698147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165457.325859 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -551.9287663435483
* S^2 of state 1 0.1012003300073003E-01
* Saved determinants 41938486
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.311676 GB ] [ VIRT MEM : 27.700031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165997.961213 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41894212
.. >>>>> [ RES MEM : 22.311676 GB ] [ VIRT MEM : 27.700031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165998.051878 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41894212
* Number of comb teeth 100
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9287663435483
.. >>>>> [ RES MEM : 29.809574 GB ] [ VIRT MEM : 35.201836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166032.627345 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41894212
.. >>>>> [ RES MEM : 29.809574 GB ] [ VIRT MEM : 35.201836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166032.714329 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41894212
* Number of comb teeth 100
* pt2_n_tasks_max 950
* Number of tasks 43015575
* Number of fragmented tasks 17127
* Number of threads for PT2 72
* Memory (Gb) 31.21820655927062
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -552.0270436320 0.215E-02 0.5021411364 0.0202610947 4293.5614
4 -552.0270298081 0.136E-02 0.5026486003 0.0202333805 5241.8422
5 -552.0271133284 0.103E-02 0.5020248332 0.0202851162 6084.9592
6 -552.0273198591 0.901E-03 0.5042715573 0.0202715699 7034.6029
7 -552.0275606132 0.795E-03 0.5048066007 0.0203528509 7736.7888
8 -552.0272462797 0.808E-03 0.5029196071 0.0202933824 8575.2451
9 -552.0274794895 0.768E-03 0.5048781622 0.0203059389 9467.2996
10 -552.0280298044 0.888E-03 0.5083424873 0.0203820366 9698.8385
11 -552.0278543627 0.821E-03 0.5074625770 0.0203524218 9877.9807
12 -552.0279900127 0.761E-03 0.5075477929 0.0204045404 10502.1357
13 -552.0280755420 0.707E-03 0.5070152606 0.0204601964 10841.1323
14 -552.0279804846 0.660E-03 0.5064107046 0.0204431935 11558.9647
15 -552.0280562772 0.619E-03 0.5069802939 0.0204495421 12117.3359
16 -552.0280926823 0.579E-03 0.5076532352 0.0204366700 12264.0247
17 -552.0280977100 0.552E-03 0.5076716888 0.0204359208 12596.7439
18 -552.0279727703 0.535E-03 0.5067876527 0.0204220084 12897.9792
19 -552.0276728367 0.590E-03 0.5050542876 0.0203722912 13596.7264
20 -552.0276582621 0.560E-03 0.5052340695 0.0203609544 14347.5520
21 -552.0276499671 0.555E-03 0.5048406046 0.0203750022 14592.6424
22 -552.0278843010 0.579E-03 0.5067523499 0.0203981883 14735.6358
23 -552.0278994035 0.553E-03 0.5068542828 0.0204007288 14923.7716
24 -552.0279740089 0.540E-03 0.5073433077 0.0204089620 15353.7629
25 -552.0281008476 0.533E-03 0.5079797945 0.0204354019 15663.2229
26 -552.0280401658 0.515E-03 0.5075682000 0.0204322278 15782.7355
27 -552.0279584263 0.503E-03 0.5069238581 0.0204218598 16463.4159
28 -552.0278718823 0.492E-03 0.5060707410 0.0204185380 17089.0519
29 -552.0277886141 0.459E-03 0.5055764516 0.0204022285 17705.6727
30 -552.0278659010 0.450E-03 0.5060516521 0.0204125685 18287.9223
31 -552.0277435295 0.453E-03 0.5051964575 0.0203986987 18420.7487
32 -552.0276986080 0.440E-03 0.5049238387 0.0203901460 19025.5460
33 -552.0277355284 0.435E-03 0.5051277795 0.0203963608 19283.8708
34 -552.0276955220 0.424E-03 0.5049141381 0.0203883805 19900.0973
35 -552.0277749653 0.419E-03 0.5053961876 0.0203997973 20072.9446
36 -552.0276967408 0.409E-03 0.5051515770 0.0203777642 20283.6081
37 -552.0277633332 0.404E-03 0.5056693882 0.0203886138 20524.6740
38 -552.0277635792 0.393E-03 0.5054927188 0.0203950328 20766.4732
40 -552.0277464625 0.379E-03 0.5053608336 0.0203930584 20960.2061
41 -552.0279385908 0.400E-03 0.5064578526 0.0204250900 21510.9499
42 -552.0279162903 0.391E-03 0.5064200493 0.0204185099 22046.1263
43 -552.0278777014 0.383E-03 0.5061343393 0.0204126282 22512.0740
44 -552.0277833109 0.386E-03 0.5055494367 0.0203973575 22761.5682
45 -552.0277489319 0.371E-03 0.5053143167 0.0203939821 22817.6772
46 -552.0277801997 0.364E-03 0.5053641751 0.0204068608 23016.2049
47 -552.0277818421 0.356E-03 0.5052837357 0.0204114082 23427.5322
48 -552.0277347638 0.347E-03 0.5050737885 0.0203986546 23658.1113
49 -552.0277307602 0.340E-03 0.5051434600 0.0203951433 23747.9837
50 -552.0277472023 0.334E-03 0.5051771343 0.0203993826 24083.2172
51 -552.0278930970 0.351E-03 0.5059615595 0.0204259979 24459.1489
52 -552.0278830428 0.344E-03 0.5059940938 0.0204208772 24497.3899
53 -552.0278566693 0.338E-03 0.5058019913 0.0204179058 24659.3982
54 -552.0279287369 0.330E-03 0.5061285055 0.0204337473 24809.6412
55 -552.0278848949 0.327E-03 0.5059829785 0.0204217174 24892.6756
56 -552.0278593117 0.322E-03 0.5058662488 0.0204156899 25234.9070
58 -552.0279019015 0.314E-03 0.5061292220 0.0204219291 25367.6884
59 -552.0279763836 0.309E-03 0.5065531934 0.0204351936 25596.8728
61 -552.0280340078 0.301E-03 0.5067671568 0.0204501459 25744.7581
62 -552.0280666828 0.298E-03 0.5068856153 0.0204582377 25867.4810
63 -552.0280573397 0.294E-03 0.5068367986 0.0204562769 26174.3162
64 -552.0281135082 0.294E-03 0.5071389728 0.0204659260 26348.0460
65 -552.0280495128 0.297E-03 0.5067386834 0.0204556991 26378.3358
67 -552.0281114930 0.294E-03 0.5069515740 0.0204711881 26614.1310
68 -552.0280893784 0.290E-03 0.5068975145 0.0204650728 26740.0079
69 -552.0281668868 0.296E-03 0.5072396618 0.0204826821 26844.9239
70 -552.0281489046 0.293E-03 0.5070629424 0.0204819684 26999.2805
71 -552.0280842957 0.296E-03 0.5069008873 0.0204616923 27153.4473
72 -552.0281708993 0.305E-03 0.5073357198 0.0204793269 27272.0016
73 -552.0282526336 0.311E-03 0.5079034822 0.0204905280 27510.2518
74 -552.0282584548 0.307E-03 0.5079869303 0.0204903801 27726.6355
75 -552.0282472195 0.303E-03 0.5078341024 0.0204911741 27908.8564
76 -552.0282318181 0.300E-03 0.5078865772 0.0204838669 27943.2689
77 -552.0282141736 0.296E-03 0.5077228483 0.0204830526 28068.1093
78 -552.0283234212 0.289E-03 0.5083913129 0.0205005122 28215.4251
79 -552.0283169693 0.285E-03 0.5084892188 0.0204952300 28422.9629
80 -552.0282625292 0.287E-03 0.5081387091 0.0204867276 28579.9541
81 -552.0282526122 0.284E-03 0.5081621855 0.0204822820 28873.2322
83 -552.0282684546 0.271E-03 0.5082237917 0.0204861510 29014.1900
85 -552.0282952430 0.266E-03 0.5083454327 0.0204920584 29175.1881
86 -552.0283116272 0.263E-03 0.5084355496 0.0204950273 29295.7890
87 -552.0283397440 0.261E-03 0.5086051269 0.0204992960 29550.6099
88 -552.0283044655 0.261E-03 0.5084825874 0.0204906785 29642.1229
89 -552.0282844724 0.259E-03 0.5083593067 0.0204869663 29654.8357
90 -552.0283063470 0.257E-03 0.5085584561 0.0204888388 29845.9190
91 -552.0282428239 0.262E-03 0.5082568992 0.0204753593 29979.3830
92 -552.0282576361 0.258E-03 0.5084023511 0.0204755917 30139.7812
93 -552.0282662338 0.255E-03 0.5084474558 0.0204773449 30272.0170
94 -552.0282423435 0.253E-03 0.5083107434 0.0204733238 30462.5624
95 -552.0281938748 0.255E-03 0.5080916345 0.0204627135 30472.6089
96 -552.0281734464 0.253E-03 0.5079960340 0.0204588529 30514.3885
97 -552.0281929096 0.252E-03 0.5081368351 0.0204614684 30672.8079
98 -552.0282002520 0.249E-03 0.5081772739 0.0204626544 30901.2330
100 -552.0282128935 0.246E-03 0.5081881299 0.0204662988 30939.6612
101 -552.0282011547 0.244E-03 0.5081385226 0.0204635623 31147.2047
103 -552.0282386414 0.245E-03 0.5083744038 0.0204692245 31210.9861
104 -552.0282251031 0.243E-03 0.5082625614 0.0204676031 31428.6569
105 -552.0282285537 0.240E-03 0.5083077491 0.0204670521 31652.7302
106 -552.0282474608 0.239E-03 0.5083815061 0.0204714960 31674.7750
107 -552.0282142323 0.239E-03 0.5081174741 0.0204679586 31891.2377
109 -552.0282237502 0.235E-03 0.5082335170 0.0204675657 32045.9102
111 -552.0281772545 0.234E-03 0.5079636464 0.0204592371 32123.5422
112 -552.0281574735 0.233E-03 0.5078771487 0.0204546371 32417.0673
114 -552.0281600293 0.229E-03 0.5077901573 0.0204583948 32509.7793
115 -552.0281810960 0.228E-03 0.5079062293 0.0204622827 32686.0532
116 -552.0281737499 0.226E-03 0.5078883851 0.0204600738 32758.9794
118 -552.0281724710 0.223E-03 0.5079526938 0.0204571738 32762.3079
119 -552.0281776769 0.221E-03 0.5079591143 0.0204583531 32875.1813
120 -552.0282037057 0.221E-03 0.5081297548 0.0204620550 33020.2592
121 -552.0281924917 0.219E-03 0.5080983257 0.0204590341 33144.4479
122 -552.0281809000 0.218E-03 0.5080481052 0.0204562026 33184.3141
123 -552.0281824592 0.216E-03 0.5079550091 0.0204600386 33373.2575
124 -552.0281744231 0.214E-03 0.5078803592 0.0204594185 33499.2851
125 -552.0281717397 0.212E-03 0.5078534965 0.0204592693 33610.4620
126 -552.0281812852 0.211E-03 0.5078805598 0.0204616862 33768.4021
127 -552.0281772422 0.209E-03 0.5078776610 0.0204603794 33791.2901
128 -552.0281714214 0.208E-03 0.5077908996 0.0204613522 33915.5046
129 -552.0281743021 0.206E-03 0.5078288486 0.0204608204 33947.9755
131 -552.0281928051 0.204E-03 0.5078863924 0.0204655253 34068.0091
132 -552.0282141218 0.203E-03 0.5079875845 0.0204699529 34090.8523
133 -552.0281934988 0.203E-03 0.5078295807 0.0204674741 34156.8852
134 -552.0281917259 0.202E-03 0.5079064017 0.0204639764 34243.7167
135 -552.0281543308 0.204E-03 0.5076994091 0.0204568712 34262.4513
136 -552.0281277390 0.204E-03 0.5075493595 0.0204519819 34390.8396
137 -552.0281281660 0.202E-03 0.5075377787 0.0204521486 34539.6791
138 -552.0281166932 0.201E-03 0.5074457551 0.0204510973 34607.6399
139 -552.0281246211 0.200E-03 0.5074531607 0.0204537545 34689.4404
141 -552.0281681417 0.200E-03 0.5076537319 0.0204628403 34748.6885
142 -552.0281425615 0.195E-03 0.5075156014 0.0204580214 34815.9432
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.887245 GB ] [ VIRT MEM : 35.620293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201125.019111 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41894212
.. >>>>> [ RES MEM : 29.887245 GB ] [ VIRT MEM : 35.620293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201125.112261 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41894212
* Number of comb teeth 100
* pt2_n_tasks_max 950
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8618957178131542
Summary at N_det = 41938486
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.92876634
# PT2 -0.09937622 0.00019471
# rPT2 -0.09738394 0.00019081
#
# E+PT2 -552.02814256 0.00019471
# E+rPT2 -552.02615028 0.00019081
# ============ =============================
N_det = 41938486
N_states = 1
* State 1
< S^2 > = 1.012003300073003E-002
E = -551.928766343548
Variance = 0.507515601372279
PT norm = 0.143031539935135
PT2 = -9.937621795551042E-002
rPT2 = -9.738393532111565E-002
E+PT2 = -552.028142561504 +/- 1.947125813574325E-004
E+rPT2 = -552.026150278869 +/- 1.908090066137221E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650943125
Ven = -1710.59196589553
Vee = 404.113036937942
Vecp = 0.000000000000000E+000
T = 551.849511670918
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0996 -552.06532709
-0.1019 -552.03903086
-0.1029 -552.04084469
-0.1042 -552.03972229
-0.1054 -552.03803748
-0.1076 -552.03971145
-0.1121 -552.04121878
=========== ===================
* Number of unique beta determinants 4264523
* Number of unique alpha determinants 4286302
.. >>>>> [ RES MEM : 44.342007 GB ] [ VIRT MEM : 57.028294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237243.453934 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83777822
* Number of threads for diagonalization 72
* Memory(Gb) 123.7689538262784
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9285033167 0.010324 0.151E-02
2 -551.9347443222 0.012012 0.138E-03
3 -551.9349137271 0.012083 0.234E-04

21985
triazine/cc-pvdz/slurm-496708.out
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File diff suppressed because it is too large Load Diff

443
triazine/cc-pvdz/triazine.fci.out
View File

@ -3816,3 +3816,446 @@ Iter Energy S^2 Residual
60 -279.5904561282 0.443E-03 0.8857250549 0.0248235249 5057.5087
61 -279.5903882523 0.441E-03 0.8852495906 0.0248113428 5070.0314
62 -279.5903965117 0.434E-03 0.8854318422 0.0248098372 5071.5981
63 -279.5904099948 0.427E-03 0.8855838533 0.0248119743 5188.3921
64 -279.5904030165 0.420E-03 0.8857099680 0.0248082711 5250.5363
67 -279.5903362655 0.408E-03 0.8852843071 0.0247983603 5318.7794
69 -279.5903601717 0.397E-03 0.8851460330 0.0248069730 5458.8682
71 -279.5901100375 0.375E-03 0.8837171308 0.0247592856 5561.8943
74 -279.5902071143 0.373E-03 0.8840525684 0.0247817843 5657.5983
76 -279.5902507450 0.364E-03 0.8841512712 0.0247942412 5715.9278
77 -279.5902516126 0.359E-03 0.8843193069 0.0247902043 5780.4784
78 -279.5902972859 0.358E-03 0.8845316026 0.0247990703 5864.4625
79 -279.5903423833 0.356E-03 0.8848187175 0.0248064645 5901.3154
80 -279.5904033864 0.357E-03 0.8850393489 0.0248220899 5961.2052
81 -279.5904288576 0.353E-03 0.8851425490 0.0248279297 5975.7003
82 -279.5904328915 0.349E-03 0.8852527754 0.0248255077 6018.4071
83 -279.5904038899 0.346E-03 0.8851406584 0.0248186708 6058.0274
84 -279.5903962049 0.342E-03 0.8850635919 0.0248182038 6117.7594
85 -279.5904373522 0.331E-03 0.8851317410 0.0248325614 6157.2906
86 -279.5904310604 0.327E-03 0.8850545309 0.0248321718 6223.7393
87 -279.5904763725 0.326E-03 0.8856213340 0.0248345510 6292.8973
88 -279.5905073591 0.324E-03 0.8857770333 0.0248405096 6325.9505
89 -279.5905412923 0.322E-03 0.8860284040 0.0248448397 6339.4933
91 -279.5904895157 0.317E-03 0.8856279094 0.0248369145 6504.6145
93 -279.5905068264 0.313E-03 0.8857809200 0.0248397289 6553.4415
95 -279.5904583635 0.309E-03 0.8854513196 0.0248323964 6567.3694
96 -279.5904306425 0.307E-03 0.8852184313 0.0248287072 6629.6414
97 -279.5904149214 0.304E-03 0.8852568621 0.0248240133 6735.0283
100 -279.5905295573 0.313E-03 0.8862643130 0.0248344427 6745.3856
101 -279.5904811733 0.314E-03 0.8858907912 0.0248269395 6774.4433
103 -279.5904632820 0.313E-03 0.8859028587 0.0248219897 6910.9263
104 -279.5904405507 0.311E-03 0.8858176568 0.0248166776 6931.4999
105 -279.5905476018 0.326E-03 0.8864513826 0.0248359114 6985.7289
106 -279.5905628685 0.323E-03 0.8865669158 0.0248378184 6991.6415
107 -279.5905377399 0.321E-03 0.8865887114 0.0248292763 7050.4733
109 -279.5905412394 0.315E-03 0.8866547654 0.0248293099 7081.5636
111 -279.5905014265 0.317E-03 0.8865726150 0.0248203907 7161.0318
113 -279.5906012015 0.311E-03 0.8872237161 0.0248341539 7218.4833
114 -279.5905923683 0.308E-03 0.8871458261 0.0248336833 7366.9813
118 -279.5904700724 0.309E-03 0.8858626380 0.0248252649 7381.0764
119 -279.5904855427 0.307E-03 0.8859340003 0.0248280864 7398.7033
120 -279.5904789785 0.304E-03 0.8858738249 0.0248274839 7487.6143
121 -279.5904990362 0.302E-03 0.8859798397 0.0248312803 7504.5654
122 -279.5905062586 0.300E-03 0.8862026357 0.0248284648 7583.2198
123 -279.5904872224 0.298E-03 0.8860952270 0.0248242903 7630.5193
124 -279.5904940176 0.296E-03 0.8860298604 0.0248274080 7636.4509
125 -279.5905039499 0.294E-03 0.8861358345 0.0248279658 7796.9835
126 -279.5904790174 0.292E-03 0.8859826632 0.0248238219 7819.2203
127 -279.5905318235 0.295E-03 0.8864936034 0.0248297552 7821.3523
128 -279.5905659781 0.305E-03 0.8868394861 0.0248324554 7854.8649
129 -279.5906068346 0.305E-03 0.8871769656 0.0248369899 7865.8177
131 -279.5906316159 0.301E-03 0.8872925572 0.0248414161 7982.5084
133 -279.5906622253 0.297E-03 0.8876323509 0.0248436086 8005.6747
134 -279.5906390081 0.296E-03 0.8874430037 0.0248400692 8016.1020
135 -279.5906283561 0.294E-03 0.8874201808 0.0248371990 8080.0663
136 -279.5906073800 0.293E-03 0.8873093445 0.0248327823 8139.6093
137 -279.5906735376 0.282E-03 0.8877770548 0.0248419342 8173.6674
138 -279.5906700565 0.280E-03 0.8878410060 0.0248398866 8263.9753
139 -279.5907122320 0.281E-03 0.8880960058 0.0248477198 8268.6326
142 -279.5907414823 0.276E-03 0.8884208245 0.0248506655 8324.2250
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.261509 GB ] [ VIRT MEM : 13.679802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19434.544388 s ] [ CPU TIME: 1368875.668091 s ] <<<<< ..
* Number of generators 5242764
.. >>>>> [ RES MEM : 9.261509 GB ] [ VIRT MEM : 13.679802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19434.555973 s ] [ CPU TIME: 1368875.679589 s ] <<<<< ..
* Number of selectors 5242764
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8398845704480725
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44798583
# PT2 -0.14275566 0.00027596
# rPT2 -0.13929411 0.00026927
#
# E+PT2 -279.59074148 0.00027596
# E+rPT2 -279.58727993 0.00026927
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.199707323998547E-003
E = -279.447985825390
Variance = 0.888420824519280
PT norm = 0.157640938466732
PT2 = -0.142755656941959
rPT2 = -0.139294105717347
E+PT2 = -279.590741482332 +/- 2.759646714811254E-004
E+rPT2 = -279.587279931107 +/- 2.692730568230576E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.24924325676
Vee = 305.712711953089
Vecp = 0.000000000000000E+000
T = 278.980818924015
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1401 -279.69602202
-0.1413 -279.63541130
-0.1428 -279.68286650
-0.1496 -279.64699672
-0.1753 -279.63127125
-0.2261 -279.62275454
-0.2901 -279.62045059
=========== ===================
* Number of unique beta determinants 1175131
* Number of unique alpha determinants 1204721
.. >>>>> [ RES MEM : 10.120934 GB ] [ VIRT MEM : 16.633240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20217.579968 s ] [ CPU TIME: 1423296.370860 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.46530739217997
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4479858257 0.004200 0.293E-03
2 -279.4494263543 0.004731 0.797E-05
3 -279.4494361621 0.004751 0.126E-05
4 -279.4494382917 0.004782 0.172E-06
5 -279.4494389007 0.004812 0.498E-07
6 -279.4494390156 0.004815 0.825E-08
7 -279.4494390332 0.004814 0.111E-08
8 -279.4494390364 0.004813 0.208E-09
9 -279.4494390369 0.004813 0.252E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.718079 GB ] [ VIRT MEM : 28.580013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27150.174604 s ] [ CPU TIME: 1904820.759565 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.030693 GB ] [ VIRT MEM : 16.546795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27151.140585 s ] [ CPU TIME: 1904827.873465 s ] <<<<< ..
* Energy of state 1 -279.4494390369341
* S^2 of state 1 0.4812783435792697E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.776627 GB ] [ VIRT MEM : 13.203777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27292.763821 s ] [ CPU TIME: 1906602.303995 s ] <<<<< ..
* Number of generators 10485500
.. >>>>> [ RES MEM : 8.776627 GB ] [ VIRT MEM : 13.203777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27292.786938 s ] [ CPU TIME: 1906603.964815 s ] <<<<< ..
* Number of selectors 10485500
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.4494390369341
.. >>>>> [ RES MEM : 9.832813 GB ] [ VIRT MEM : 14.261723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27299.729621 s ] [ CPU TIME: 1906953.271578 s ] <<<<< ..
* Number of generators 10485500
.. >>>>> [ RES MEM : 9.832813 GB ] [ VIRT MEM : 14.261723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27299.751631 s ] [ CPU TIME: 1906953.293509 s ] <<<<< ..
* Number of selectors 10485500
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 13086525
* Number of fragmented tasks 41803
* Number of threads for PT2 72
* Memory (Gb) 29.10717247799039
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5871693678 0.234E-02 0.8517700582 0.0241968833 1421.9964
4 -279.5883287533 0.201E-02 0.8631097220 0.0243080103 1697.6625
5 -279.5881088484 0.156E-02 0.8576287639 0.0243528578 2027.2470
6 -279.5887309833 0.142E-02 0.8612656396 0.0244378374 2367.7184
7 -279.5896287571 0.151E-02 0.8715449663 0.0244711940 2598.1935
8 -279.5903041081 0.148E-02 0.8778890808 0.0245401810 2936.5985
9 -279.5903712737 0.130E-02 0.8774783735 0.0245597085 3128.9125
10 -279.5903840659 0.116E-02 0.8768397026 0.0245752570 3294.7073
11 -279.5901567709 0.107E-02 0.8759256936 0.0245079634 3390.5689
12 -279.5904657196 0.103E-02 0.8782579977 0.0245364910 3708.1787
13 -279.5903120543 0.957E-03 0.8786083401 0.0244786984 3916.1925
14 -279.5910261285 0.115E-02 0.8839377242 0.0245659128 4151.1316
15 -279.5908475996 0.108E-02 0.8826090624 0.0245383457 4435.7256
16 -279.5908231365 0.101E-02 0.8822360078 0.0245405714 4456.6725
17 -279.5909132271 0.952E-03 0.8843541926 0.0245101477 4568.0970
18 -279.5909875082 0.900E-03 0.8851707967 0.0245156899 4881.9294
19 -279.5911070639 0.859E-03 0.8851983461 0.0245600896 5102.5282
20 -279.5909886652 0.779E-03 0.8847600584 0.0245333949 5383.3534
21 -279.5909852674 0.741E-03 0.8843305373 0.0245414235 5421.9166
22 -279.5907672209 0.739E-03 0.8822589899 0.0245252269 5687.3834
23 -279.5910094687 0.747E-03 0.8824539086 0.0246030987 5769.8008
24 -279.5911216334 0.724E-03 0.8834694945 0.0246174401 6048.9235
25 -279.5910589024 0.697E-03 0.8827404872 0.0246098710 6138.5844
26 -279.5914210921 0.763E-03 0.8852042198 0.0246657423 6240.5197
27 -279.5913301134 0.740E-03 0.8841465887 0.0246598914 6523.8940
28 -279.5915931267 0.760E-03 0.8848793956 0.0247325486 6752.5026
29 -279.5916481934 0.717E-03 0.8851116585 0.0247473071 6990.1655
30 -279.5914608220 0.718E-03 0.8835188437 0.0247265511 7243.9369
31 -279.5913714593 0.700E-03 0.8827537269 0.0247185312 7443.2373
32 -279.5912544052 0.688E-03 0.8817399370 0.0247037517 7617.9191
33 -279.5913241967 0.670E-03 0.8818303328 0.0247254178 7835.7108
34 -279.5911929270 0.663E-03 0.8804437968 0.0247184834 8066.0955
35 -279.5913462332 0.662E-03 0.8812816381 0.0247465846 8252.6695
36 -279.5912837372 0.647E-03 0.8810677140 0.0247332851 8443.2279
37 -279.5911486456 0.615E-03 0.8802234678 0.0247082742 8599.3466
38 -279.5910959828 0.601E-03 0.8797762311 0.0247042927 8626.1365
39 -279.5911372601 0.586E-03 0.8802930319 0.0247103993 8815.6394
40 -279.5911158778 0.572E-03 0.8802983960 0.0246999412 8905.5388
41 -279.5911767587 0.561E-03 0.8806015653 0.0247136560 9221.3987
42 -279.5911595248 0.548E-03 0.8807926325 0.0247030723 9416.1015
43 -279.5912356613 0.540E-03 0.8817760909 0.0247086258 9645.7829
44 -279.5911816590 0.530E-03 0.8813901631 0.0246965797 9653.2992
45 -279.5910751738 0.540E-03 0.8805036584 0.0246846416 9829.0211
46 -279.5910168872 0.531E-03 0.8798713173 0.0246829924 9900.3626
47 -279.5907783879 0.572E-03 0.8781171916 0.0246511015 10093.4968
48 -279.5908326273 0.563E-03 0.8788631703 0.0246557972 10213.4968
49 -279.5909473807 0.563E-03 0.8795719524 0.0246756241 10323.0526
50 -279.5911733355 0.596E-03 0.8809750922 0.0247129755 10530.4045
51 -279.5912583254 0.591E-03 0.8820346702 0.0247168883 10653.3252
52 -279.5913351092 0.572E-03 0.8824486333 0.0247303789 10773.1765
53 -279.5912025144 0.577E-03 0.8816737848 0.0247085024 10819.8201
54 -279.5911508797 0.568E-03 0.8810844072 0.0247088070 11068.5684
55 -279.5910463560 0.567E-03 0.8806258035 0.0246841103 11187.5651
56 -279.5909268615 0.570E-03 0.8797133519 0.0246716256 11254.9677
58 -279.5910634280 0.562E-03 0.8809012770 0.0246881092 11402.0744
59 -279.5910525675 0.553E-03 0.8807223859 0.0246895820 11418.5176
60 -279.5911690377 0.556E-03 0.8814840602 0.0247087691 11602.7763
61 -279.5911416207 0.547E-03 0.8812688807 0.0247037370 11702.7306
62 -279.5911993639 0.535E-03 0.8814773799 0.0247194936 11812.9413
63 -279.5912779516 0.532E-03 0.8820246301 0.0247285097 12012.8784
65 -279.5912355802 0.517E-03 0.8817701292 0.0247242610 12039.5891
67 -279.5911539270 0.506E-03 0.8811871544 0.0247098750 12155.0311
68 -279.5912280819 0.504E-03 0.8817359143 0.0247204271 12322.2315
69 -279.5912506932 0.497E-03 0.8817454801 0.0247292340 12428.9387
71 -279.5912298821 0.486E-03 0.8814988662 0.0247283147 12671.8035
72 -279.5912620838 0.480E-03 0.8819731544 0.0247285818 12728.0841
73 -279.5912110301 0.474E-03 0.8818115537 0.0247102926 12767.6635
74 -279.5913230913 0.481E-03 0.8825590477 0.0247261240 12963.4824
76 -279.5913972465 0.481E-03 0.8832446620 0.0247321775 13040.5084
77 -279.5914092753 0.475E-03 0.8834317667 0.0247303051 13273.7832
78 -279.5913788431 0.469E-03 0.8831568917 0.0247271470 13390.9084
79 -279.5912906631 0.472E-03 0.8825018668 0.0247142633 13471.3146
80 -279.5912350361 0.469E-03 0.8819541658 0.0247099653 13634.2855
81 -279.5911771777 0.467E-03 0.8814264716 0.0247034255 13742.5395
82 -279.5911774130 0.453E-03 0.8815472910 0.0246984168 13799.3965
84 -279.5911551093 0.444E-03 0.8813962726 0.0246946277 13928.0225
85 -279.5911500960 0.439E-03 0.8814383665 0.0246924822 14028.4567
86 -279.5911794556 0.435E-03 0.8816167649 0.0246974200 14233.2326
87 -279.5912202983 0.432E-03 0.8819075368 0.0247025155 14376.7985
88 -279.5911928419 0.428E-03 0.8817521576 0.0246965272 14404.6348
89 -279.5912080660 0.423E-03 0.8820172248 0.0246943952 14438.6634
90 -279.5912403027 0.420E-03 0.8822451738 0.0246985173 14451.5415
91 -279.5913046744 0.420E-03 0.8826458108 0.0247100296 14721.5030
92 -279.5913500636 0.418E-03 0.8830438385 0.0247138415 14792.4410
93 -279.5913305038 0.414E-03 0.8830397331 0.0247075321 14921.3262
94 -279.5913875821 0.413E-03 0.8836778469 0.0247108397 14937.8245
95 -279.5914566770 0.415E-03 0.8840352958 0.0247239414 14969.3125
96 -279.5914899700 0.412E-03 0.8844072818 0.0247250513 15146.8546
97 -279.5915084822 0.404E-03 0.8843450780 0.0247347560 15313.9359
100 -279.5915622834 0.400E-03 0.8846684803 0.0247445261 15448.8605
103 -279.5915258051 0.391E-03 0.8846148873 0.0247353737 15641.6118
104 -279.5915211648 0.387E-03 0.8846556388 0.0247329407 15775.9998
105 -279.5915039213 0.384E-03 0.8845202954 0.0247308150 15941.6516
107 -279.5914087968 0.389E-03 0.8837632610 0.0247181250 16056.0924
109 -279.5914007595 0.383E-03 0.8836569581 0.0247177327 16141.1475
110 -279.5913659352 0.381E-03 0.8832698640 0.0247156049 16166.3108
111 -279.5913299129 0.379E-03 0.8829888474 0.0247108260 16294.7949
112 -279.5912498385 0.378E-03 0.8824573707 0.0246962774 16350.9265
113 -279.5912856122 0.376E-03 0.8827348716 0.0247001599 16494.4480
114 -279.5913317615 0.375E-03 0.8829573231 0.0247082198 16655.8826
115 -279.5913873718 0.376E-03 0.8832628177 0.0247184107 16709.9002
117 -279.5912887504 0.376E-03 0.8827446876 0.0246987112 16748.1569
118 -279.5912953870 0.373E-03 0.8828546853 0.0246977343 16854.8902
120 -279.5912631120 0.371E-03 0.8827251668 0.0246897972 17082.5255
122 -279.5912293856 0.368E-03 0.8823409988 0.0246881718 17133.6155
123 -279.5912145208 0.365E-03 0.8822560745 0.0246852108 17332.2574
124 -279.5911774973 0.364E-03 0.8819716771 0.0246808577 17416.2249
125 -279.5911716494 0.361E-03 0.8819386065 0.0246789905 17604.7874
126 -279.5910937059 0.362E-03 0.8811953356 0.0246731507 17745.7666
127 -279.5911079824 0.360E-03 0.8813539506 0.0246729507 17821.1075
128 -279.5910968060 0.357E-03 0.8811801704 0.0246736889 17918.0515
131 -279.5910133645 0.358E-03 0.8805245350 0.0246626322 18130.7004
132 -279.5910215588 0.355E-03 0.8806913287 0.0246618554 18134.6684
133 -279.5910099179 0.353E-03 0.8806221353 0.0246602390 18149.3515
134 -279.5909985158 0.351E-03 0.8805938131 0.0246574769 18255.3090
135 -279.5910075438 0.348E-03 0.8806544527 0.0246582152 18261.7452
136 -279.5910408293 0.347E-03 0.8809111415 0.0246621039 18448.8239
137 -279.5910836646 0.338E-03 0.8812983909 0.0246655336 18570.6036
138 -279.5910958089 0.335E-03 0.8814513734 0.0246661509 18589.0345
139 -279.5910905059 0.333E-03 0.8814911177 0.0246641241 18699.5197
141 -279.5910763847 0.328E-03 0.8814035217 0.0246617031 18794.2062
142 -279.5911112191 0.328E-03 0.8817096958 0.0246661402 18881.0873
143 -279.5910832565 0.327E-03 0.8816325168 0.0246601418 18988.4318
144 -279.5910596218 0.325E-03 0.8814878591 0.0246554400 19060.7315
145 -279.5910558164 0.323E-03 0.8813603795 0.0246569804 19157.0711
146 -279.5910638465 0.321E-03 0.8815126415 0.0246560818 19201.8060
147 -279.5910906895 0.320E-03 0.8817398032 0.0246587752 19342.6295
148 -279.5910886672 0.318E-03 0.8817087634 0.0246585929 19360.7205
149 -279.5910949697 0.316E-03 0.8818213703 0.0246580076 19475.8604
150 -279.5910747759 0.314E-03 0.8816469261 0.0246555027 19519.0853
151 -279.5910636609 0.312E-03 0.8816658724 0.0246518170 19586.7559
152 -279.5910571481 0.310E-03 0.8816933738 0.0246490585 19731.7018
153 -279.5910940763 0.311E-03 0.8820228375 0.0246536700 19858.6505
154 -279.5910729035 0.302E-03 0.8818558503 0.0246505444 19936.2834
155 -279.5910753778 0.300E-03 0.8818665915 0.0246510219 20093.8108
156 -279.5910651819 0.298E-03 0.8818061629 0.0246489006 20119.4366
157 -279.5911036209 0.299E-03 0.8821163767 0.0246536100 20272.1106
158 -279.5910830205 0.298E-03 0.8819369538 0.0246511705 20304.6643
159 -279.5910686096 0.296E-03 0.8818192291 0.0246494930 20377.2302
160 -279.5910914267 0.295E-03 0.8819810875 0.0246526887 20488.2453
161 -279.5910710518 0.294E-03 0.8818273099 0.0246493680 20529.0216
163 -279.5910790606 0.291E-03 0.8819571929 0.0246502796 20638.3567
165 -279.5911220371 0.291E-03 0.8823317204 0.0246550109 20725.1791
167 -279.5911101601 0.290E-03 0.8822763901 0.0246521452 20859.6630
168 -279.5911879351 0.283E-03 0.8828229704 0.0246623103 20950.5597
169 -279.5911741274 0.282E-03 0.8826218300 0.0246626980 21063.4680
170 -279.5911951836 0.281E-03 0.8827172557 0.0246667369 21073.9594
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.499798 GB ] [ VIRT MEM : 17.267914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48412.720305 s ] [ CPU TIME: 3406749.094321 s ] <<<<< ..
* Number of generators 10485500
.. >>>>> [ RES MEM : 12.499798 GB ] [ VIRT MEM : 17.267914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48412.753652 s ] [ CPU TIME: 3406749.116593 s ] <<<<< ..
* Number of selectors 10485500
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.44943904
# PT2 -0.14175615 0.00028081
# rPT2 -0.13834366 0.00027405
#
# E+PT2 -279.59119518 0.00028081
# E+rPT2 -279.58778270 0.00027405
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.812783435792697E-003
E = -279.449439036934
Variance = 0.882717255682393
PT norm = 0.157056476678707
PT2 = -0.141756146673959
rPT2 = -0.138343660015184
E+PT2 = -279.591195183608 +/- 2.808116678057141E-004
E+rPT2 = -279.587782696949 +/- 2.740517064742360E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726554265
Ven = -1076.25011141367
Vee = 305.709150685457
Vecp = 0.000000000000000E+000
T = 278.983795137016
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1393 -279.66096359
-0.1401 -279.67682937
-0.1413 -279.64820764
-0.1428 -279.67704997
-0.1496 -279.64920073
-0.1753 -279.63230424
-0.2261 -279.62344443
=========== ===================
Wall time: 13:27:24

226
triazine/cc-pvdz/triazine.natorb.out Normal file
View File

@ -0,0 +1,226 @@
Date: 16/11/2020 22:42:25
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : triazine
Task server running : tcp://172.28.0.179:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.008995 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.997503 s ] [ CPU TIME: 0.024289 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.999296 s ] [ CPU TIME: 0.024940 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.022192 s ] [ CPU TIME: 0.025929 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.022769 s ] [ CPU TIME: 0.026380 s ] <<<<< ..
* mo_num 99
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011021 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.103879 s ] [ CPU TIME: 1.377754 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011021 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.136159 s ] [ CPU TIME: 3.469582 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 2
Read psi_det
* Number of unique beta determinants 1175131
* Number of unique alpha determinants 1204721
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.213055 GB ] [ VIRT MEM : 7.145599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.723897 s ] [ CPU TIME: 3848.718680 s ] <<<<< ..
* Number of active MOs 93
* Number of core MOs 6
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5 6
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
.. >>>>> [ RES MEM : 2.213234 GB ] [ VIRT MEM : 7.145599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.738562 s ] [ CPU TIME: 3849.759370 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000
7 1.9893601875 13.9893601875
8 1.9874116002 15.9767717876
9 1.9874099857 17.9641817733
10 1.9824631526 19.9466449259
11 1.9824490691 21.9290939949
12 1.9816045637 23.9106985586
13 1.9785268009 25.8892253595
14 1.9773329559 27.8665583155
15 1.9773241581 29.8438824735
16 1.9750838562 31.8189663298
17 1.9731380391 33.7921043689
18 1.9731128689 35.7652172378
19 1.9701993890 37.7354166268
20 1.9443916858 39.6798083127
21 1.9389132517 41.6187215643
22 0.0519265243 41.6706480886
23 0.0469445008 41.7175925894
24 0.0235162937 41.7411088830
25 0.0184267435 41.7595356265
26 0.0184122987 41.7779479252
27 0.0158030796 41.7937510048
28 0.0144376786 41.8081886834
29 0.0144265116 41.8226151950
30 0.0117982682 41.8344134632
31 0.0113985192 41.8458119825
32 0.0101737815 41.8559857639
33 0.0101715623 41.8661573262
34 0.0073889097 41.8735462358
35 0.0073842134 41.8809304493
36 0.0065227266 41.8874531759
37 0.0058924144 41.8933455903
38 0.0055995966 41.8989451869
39 0.0050219948 41.9039671817
40 0.0045485621 41.9085157438
41 0.0044671898 41.9129829336
42 0.0044611831 41.9174441167
43 0.0043760867 41.9218202034
44 0.0042499456 41.9260701490
45 0.0042497881 41.9303199371
46 0.0040159689 41.9343359060
47 0.0040135574 41.9383494634
48 0.0040128035 41.9423622669
49 0.0040065712 41.9463688381
50 0.0039358599 41.9503046980
51 0.0034631117 41.9537678097
52 0.0034623902 41.9572301999
53 0.0030116876 41.9602418875
54 0.0029861064 41.9632279939
55 0.0020320712 41.9652600651
56 0.0020151682 41.9672752333
57 0.0019412121 41.9692164455
58 0.0019388169 41.9711552623
59 0.0018853857 41.9730406480
60 0.0017130369 41.9747536849
61 0.0017119900 41.9764656749
62 0.0016685546 41.9781342295
63 0.0015001139 41.9796343434
64 0.0014902650 41.9811246085
65 0.0012003673 41.9823249757
66 0.0011992987 41.9835242744
67 0.0011231555 41.9846474299
68 0.0010925574 41.9857399874
69 0.0009742286 41.9867142160
70 0.0008531920 41.9875674080
71 0.0008531663 41.9884205742
72 0.0008193798 41.9892399540
73 0.0008191512 41.9900591052
74 0.0008179779 41.9908770831
75 0.0007631689 41.9916402520
76 0.0007611528 41.9924014048
77 0.0007603145 41.9931617193
78 0.0007353832 41.9938971025
79 0.0006290275 41.9945261299
80 0.0005383051 41.9950644350
81 0.0005209648 41.9955853999
82 0.0004420401 41.9960274399
83 0.0004418864 41.9964693264
84 0.0004240704 41.9968933968
85 0.0003823209 41.9972757177
86 0.0003822917 41.9976580095
87 0.0003578273 41.9980158368
88 0.0002984196 41.9983142564
89 0.0002689700 41.9985832264
90 0.0002687273 41.9988519537
91 0.0001814589 41.9990334126
92 0.0001807373 41.9992141499
93 0.0001458429 41.9993599928
94 0.0001360524 41.9994960453
95 0.0001355769 41.9996316221
96 0.0001159217 41.9997475438
97 0.0000914253 41.9998389691
98 0.0000911168 41.9999300859
99 0.0000699141 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.218227 GB ] [ VIRT MEM : 7.235775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.767033 s ] [ CPU TIME: 3851.773597 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.218227 GB ] [ VIRT MEM : 7.235775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.768049 s ] [ CPU TIME: 3851.845544 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:51

4817
triazine/cc-pvdz/triazine.nofci.out Normal file
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