Ec/imidazole/cc-pvdz/slurm-500149.out

+ INPUT=imidazole
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 34329 -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/imidazole/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 34329 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 34329 -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 34329 -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 34329 -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 34329 -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 34329 -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 34329 -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 34329 -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/imidazole/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ ./localize.sh imidazole.ang /tmpdir/veril/qp2/data/basis/cc-pvdz imidazole

Orbital localization

Method : Boys_er
Separation type : Sigma/pi
Max number of iterations : 1000000
cc : 1e-05
epsilon : 1.
charge : 0
Rotation pre angle : 0.001

Criterion max_angle norm_angle average_angle

Orbital lists:
Core: [1,2,3,4,5,]
Occupied: [6,7,8,9,10,11,12,13,14,15,16,17,18,]
Virtual: [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,]
Sigma occ: [6,7,8,9,10,11,12,13,15,16,]
Pi occ: [14,17,18,]
Sigma vir: [21,22,23,24,25,26,27,28,29,30,32,35,36,37,40,41,44,46,49,50,51,52,53,54,56,57,59,60,61,63,64,66,68,70,72,73,75,77,78,79,80,81,82,83,84,85,86,87,88,89,90,]
Pi vir: [19,20,31,33,34,38,39,42,43,45,47,48,55,58,62,65,67,69,71,74,76,]

0 23.885684 0.033826 0.004539 0.000010
1 23.885748 -0.001405 0.004082 0.000009
2 23.885770 -0.001291 0.003652 0.000008
3 23.885791 -0.001253 0.003193 0.000007
4 23.885843 -0.001220 0.002687 0.000006
5 23.885889 -0.001131 0.002159 0.000005
6 23.885906 -0.001095 0.001504 0.000003
7 23.885925 -0.000761 0.001051 0.000002
8 23.885929 -0.000560 0.000691 0.000001
9 23.885938 -0.000489 0.000003 0.000000
10 23.885938 0.000002 0.000001 0.000000
0 4.931866 0.784264 5.004990 0.005268
1 5.684130 -0.785174 4.772021 0.005023
2 7.529591 -0.785290 4.424412 0.004657
3 10.081636 0.783558 4.420696 0.004653
4 14.995532 -0.768288 3.973696 0.004183
5 17.695337 0.747746 3.791709 0.003991
6 19.627443 -0.748223 3.343547 0.003520
7 24.251501 -0.745246 3.159018 0.003325
8 26.356946 0.679954 2.972188 0.003129
9 27.625922 -0.629015 3.231696 0.003402
10 29.213948 -0.781738 3.265472 0.003437
11 31.049282 0.781402 3.296735 0.003470
12 33.139309 0.735968 2.907414 0.003060
13 34.453507 0.702920 2.815484 0.002964
14 35.011326 -0.769164 2.564205 0.002699
15 38.183693 -0.692308 2.266692 0.002386
16 41.068241 0.694411 2.220599 0.002337
17 42.882258 0.745512 2.001692 0.002107
18 43.719894 -0.575318 1.852767 0.001950
19 45.161844 -0.547737 1.737027 0.001828
20 47.578012 0.487215 1.748708 0.001841
21 48.350884 -0.636438 1.546699 0.001628
22 48.923441 0.388181 1.422430 0.001497
23 50.779812 -0.263502 1.364440 0.001436
24 51.426195 0.260052 1.328933 0.001399
25 54.200204 -0.266723 1.265572 0.001332
26 55.242896 0.228340 1.190194 0.001253
27 57.613452 0.229355 1.143099 0.001203
28 58.581658 -0.222564 1.154460 0.001215
29 58.853209 0.284931 1.077122 0.001134
30 61.012619 0.217581 1.039195 0.001094
31 61.333217 0.209217 1.020900 0.001075
32 62.187922 -0.217322 0.964433 0.001015
33 62.494330 0.200623 0.920255 0.000969
34 65.046026 -0.194200 0.864216 0.000910
35 65.742052 -0.184078 0.823052 0.000866
36 65.941510 0.185153 0.781237 0.000822
37 66.385331 0.208092 0.725897 0.000764
38 67.654908 -0.182258 0.680529 0.000716
39 68.251473 0.166777 0.636982 0.000671
40 69.149882 0.159529 0.589983 0.000621
41 70.115711 0.149782 0.543398 0.000572
42 70.358483 -0.147614 0.489301 0.000515
43 70.991583 -0.135234 0.439409 0.000463
44 71.406787 -0.107463 0.414981 0.000437
45 71.469008 -0.103331 0.382299 0.000402
46 71.608270 0.108226 0.351390 0.000370
47 71.937273 0.097441 0.325290 0.000342
48 72.676893 0.091514 0.296529 0.000312
49 72.867544 -0.072274 0.285309 0.000300
50 72.891660 -0.073316 0.268941 0.000283
51 72.951626 0.070921 0.251349 0.000265
52 73.081865 0.064205 0.233984 0.000246
53 73.207273 -0.058904 0.219517 0.000231
54 73.414629 -0.054774 0.205503 0.000216
55 73.431956 -0.051069 0.193184 0.000203
56 73.504148 0.050915 0.180635 0.000190
57 73.517123 0.041774 0.169578 0.000179
58 73.657096 0.040468 0.159415 0.000168
59 73.671959 0.037866 0.150437 0.000158
60 73.687803 0.036455 0.141207 0.000149
61 73.711797 0.030692 0.135837 0.000143
62 73.731940 0.029372 0.129525 0.000136
63 73.752438 0.029220 0.123193 0.000130
64 73.786735 -0.028063 0.116964 0.000123
65 73.808145 0.027078 0.109922 0.000116
66 73.831514 -0.026896 0.102979 0.000108
67 73.867877 -0.025018 0.096110 0.000101
68 73.871366 0.023389 0.092525 0.000097
69 73.874268 0.023926 0.086948 0.000092
70 73.887744 -0.020726 0.082283 0.000087
71 73.890837 0.020503 0.076843 0.000081
72 73.899973 -0.019830 0.072429 0.000076
73 73.903676 -0.018307 0.067578 0.000071
74 73.913094 -0.017143 0.062705 0.000066
75 73.916287 0.016926 0.057696 0.000061
76 73.919484 -0.016896 0.052353 0.000055
77 73.922196 -0.015215 0.047454 0.000050
78 73.930150 -0.014815 0.042460 0.000045
79 73.941455 0.011971 0.039034 0.000041
80 73.948289 0.011519 0.035968 0.000038
81 73.955321 -0.011089 0.032310 0.000034
82 73.959151 0.010142 0.028930 0.000030
83 73.964936 -0.010021 0.025131 0.000026
84 73.965329 -0.008958 0.022344 0.000024
85 73.965978 -0.007793 0.019467 0.000020
86 73.970822 -0.007388 0.016435 0.000017
87 73.970966 0.004750 0.015370 0.000016
88 73.971849 0.004375 0.013924 0.000015
89 73.972502 0.004178 0.012703 0.000013
90 73.972710 -0.004171 0.011228 0.000012
91 73.972814 -0.003728 0.010045 0.000011
92 73.973143 0.003609 0.008674 0.000009
93 73.973200 0.003342 0.007458 0.000008
94 73.973399 -0.002312 0.006648 0.000007
95 73.973547 -0.001854 0.006140 0.000006
96 73.973566 0.001677 0.005728 0.000006
97 73.973637 -0.001490 0.005381 0.000006
98 73.973690 0.001483 0.004910 0.000005
99 73.973698 -0.001287 0.004635 0.000005
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1632 570.446216 0.038302 0.838032 0.000173
1633 570.492917 0.038514 0.837787 0.000173
1634 570.493065 0.045997 0.835300 0.000172
1635 570.622890 -0.039011 0.833220 0.000172
1636 570.816669 -0.038333 0.841641 0.000174
1637 570.816996 0.090262 0.832197 0.000172
1638 570.912711 -0.038492 0.844920 0.000174
1639 570.913066 0.104575 0.831682 0.000172
1640 571.047895 0.039651 0.838797 0.000173
1641 571.047940 0.085463 0.829783 0.000171
1642 571.105817 -0.041380 1.085849 0.000224
1643 571.106376 0.497318 0.827231 0.000171
1644 571.282664 -0.045702 1.123502 0.000232
1645 571.287203 0.538392 0.826723 0.000171
1646 571.425840 0.038193 0.825017 0.000170
1647 571.461004 0.038168 0.824849 0.000170
1648 571.461473 0.043833 0.822161 0.000170
1649 571.545845 -0.038533 0.821673 0.000170
1650 571.554737 -0.038156 0.823898 0.000170
1651 571.555090 0.069475 0.818309 0.000169
1652 571.585955 -0.038045 0.816720 0.000169
1653 571.586075 0.038353 0.815037 0.000168
1654 571.646456 -0.037927 0.814631 0.000168
1655 571.646894 0.045911 0.812618 0.000168
1656 571.755225 -0.037801 0.814508 0.000168
1657 571.755312 -0.053128 0.810883 0.000167
1658 571.762902 -0.040350 0.811301 0.000167
1659 571.831396 -0.038354 0.809698 0.000167
1660 571.836441 -0.037992 0.808821 0.000167
1661 571.862079 0.037910 0.809076 0.000167
1662 571.862873 0.050299 0.806473 0.000166
1663 571.879021 -0.039174 0.804012 0.000166
1664 571.927378 -0.037784 0.801951 0.000166
1665 571.964878 0.037334 0.800063 0.000165
1666 572.008475 -0.037292 0.800219 0.000165
1667 572.035501 0.037199 0.798729 0.000165
1668 572.124200 0.037192 0.796587 0.000164
1669 572.235052 0.037115 0.797734 0.000165
1670 572.235162 -0.042292 0.795627 0.000164
1671 572.238561 0.037602 0.794386 0.000164
1672 572.267872 -0.036975 0.804514 0.000166
1673 572.268295 0.103780 0.790482 0.000163
1674 572.336645 -0.037473 0.789389 0.000163
1675 572.338823 0.037900 0.787511 0.000163
1676 572.388125 -0.037082 0.786578 0.000162
1677 572.632594 -0.036920 0.785103 0.000162
1678 572.663543 -0.036543 0.783449 0.000162
1679 572.727824 0.037576 0.781925 0.000161
1680 572.750638 0.037365 0.779988 0.000161
1681 572.797036 0.036524 0.778235 0.000161
1682 572.799073 0.036489 0.776633 0.000160
1683 572.873591 0.036360 0.775302 0.000160
1684 572.884963 0.036506 0.774562 0.000160
1685 572.912044 0.037569 0.773559 0.000160
1686 572.914179 0.039841 0.771252 0.000159
1687 572.925270 0.036289 0.769484 0.000159
1688 573.102852 -0.036283 0.769801 0.000159
1689 573.114799 0.036187 0.768335 0.000159
1690 573.202365 0.036178 0.766805 0.000158
1691 573.278581 -0.036165 0.766679 0.000158
1692 573.278752 -0.040332 0.764621 0.000158
1693 573.290266 0.035860 0.763228 0.000158
1694 573.324995 0.036829 0.761579 0.000157
1695 573.413850 0.035829 0.760102 0.000157
1696 573.471492 -0.035796 0.758071 0.000156
1697 573.560209 -0.035736 0.757503 0.000156
1698 573.584960 0.035689 0.755941 0.000156
1699 573.589520 0.035670 0.754821 0.000156
1700 573.645204 0.035632 0.756560 0.000156
1701 573.645545 -0.055615 0.752155 0.000155
1702 573.693552 -0.035625 0.750535 0.000155
1703 573.693654 0.035618 0.748784 0.000155
1704 573.722434 -0.035579 0.746190 0.000154
1705 573.760298 0.035456 0.744366 0.000154
1706 573.795900 -0.035430 0.742058 0.000153
1707 573.805082 -0.035392 0.740417 0.000153
1708 573.891381 0.035347 0.739082 0.000153
1709 574.021678 -0.035546 0.743701 0.000153
1710 574.022053 0.064513 0.737657 0.000152
1711 574.119968 0.035691 0.735950 0.000152
1712 574.130599 -0.035263 0.734018 0.000152
1713 574.180078 -0.035232 0.732616 0.000151
1714 574.193307 0.035015 0.731284 0.000151
1715 574.262864 -0.034831 0.730490 0.000151
1716 574.374020 -0.034821 0.728786 0.000150
1717 574.425427 0.035360 0.727523 0.000150
1718 574.561095 -0.034789 0.727950 0.000150
1719 574.561308 0.043238 0.725208 0.000150
1720 574.599675 -0.034728 0.723949 0.000149
1721 574.614974 0.034721 0.722631 0.000149
1722 574.634049 -0.034686 0.721158 0.000149
1723 574.707933 0.034538 0.719746 0.000149
1724 574.712584 -0.034837 0.719284 0.000148
1725 574.741423 0.034468 0.717829 0.000148
1726 574.778913 -0.034377 0.717323 0.000148
1727 574.809090 -0.033962 0.715672 0.000148
1728 574.820635 -0.033901 0.714404 0.000147
1729 574.886769 0.033925 0.713037 0.000147
1730 574.945384 0.033825 0.711425 0.000147
1731 575.086402 0.033756 0.709838 0.000147
1732 575.227793 -0.033746 0.710188 0.000147
1733 575.227941 0.044881 0.707527 0.000146
1734 575.292320 0.033998 0.707099 0.000146
1735 575.322955 -0.033539 0.705372 0.000146
1736 575.358775 0.033459 0.704956 0.000146
1737 575.366717 -0.033419 0.703312 0.000145
1738 575.399960 0.033767 0.701922 0.000145
1739 575.417016 -0.033518 0.700315 0.000145
1740 575.498042 -0.033298 0.700283 0.000145
1741 575.517587 -0.033147 0.699008 0.000144
1742 575.588953 0.033132 0.697380 0.000144
1743 575.590784 -0.034609 0.694895 0.000143
1744 575.674354 -0.033108 0.696530 0.000144
1745 575.674669 0.057149 0.692290 0.000143
1746 575.685381 0.033042 0.691340 0.000143
1747 575.757649 0.032946 0.689371 0.000142
1748 575.770698 -0.033985 0.687641 0.000142
1749 575.775107 -0.032719 0.684990 0.000141
1750 575.775174 -0.032683 0.683319 0.000141
1751 575.778667 0.032682 0.683157 0.000141
1752 575.779603 0.034533 0.681660 0.000141
1753 575.819381 0.032668 0.680358 0.000140
1754 575.819505 -0.037244 0.678274 0.000140
1755 575.821365 0.032959 0.677066 0.000140
1756 575.885305 0.032656 0.675755 0.000139
1757 575.944358 0.032935 0.673855 0.000139
1758 575.959710 -0.032596 0.672306 0.000139
1759 576.003357 -0.032429 0.670686 0.000138
1760 576.087552 0.032494 0.669012 0.000138
1761 576.091948 -0.033589 0.668170 0.000138
1762 576.112997 0.032385 0.665554 0.000137
1763 576.117403 0.032303 0.663781 0.000137
1764 576.240665 0.032193 0.661701 0.000137
1765 576.247417 -0.032158 0.660798 0.000136
1766 576.252521 0.035831 0.660100 0.000136
1767 576.307330 0.032110 0.659123 0.000136
1768 576.355591 0.032544 0.657235 0.000136
1769 576.368544 -0.031977 0.656241 0.000135
1770 576.404507 0.031965 0.654342 0.000135
1771 576.431611 0.031961 0.653443 0.000135
1772 576.439266 0.032878 0.650703 0.000134
1773 576.455527 0.031857 0.649447 0.000134
1774 576.485955 -0.031568 0.648043 0.000134
1775 576.587011 -0.031380 0.655626 0.000135
1776 576.587346 0.076519 0.646933 0.000134
1777 576.588851 -0.031344 0.644794 0.000133
1778 576.640799 -0.031331 0.643393 0.000133
1779 576.659990 0.031310 0.642342 0.000133
1780 576.700940 0.031179 0.641971 0.000133
1781 576.702998 -0.032526 0.641163 0.000132
1782 576.776443 -0.031169 0.639522 0.000132
1783 576.843251 0.030954 0.638391 0.000132
1784 576.885552 0.031193 0.636802 0.000131
1785 576.889400 0.030850 0.635928 0.000131
1786 576.889497 0.030591 0.634564 0.000131
1787 576.908126 -0.030382 0.632778 0.000131
1788 576.940154 -0.030533 0.631297 0.000130
1789 576.999868 0.030806 0.629658 0.000130
1790 577.017615 0.030255 0.627860 0.000130
1791 577.145525 0.030157 0.635921 0.000131
1792 577.145828 0.073918 0.626979 0.000129
1793 577.335962 -0.030805 0.625522 0.000129
1794 577.381914 -0.030301 0.624189 0.000129
1795 577.420906 0.029890 0.623173 0.000129
1796 577.469271 0.029856 0.621961 0.000128
1797 577.541018 0.030021 0.620839 0.000128
1798 577.543687 0.031424 0.618734 0.000128
1799 577.703308 0.029769 0.617236 0.000127
1800 577.722602 -0.030926 0.615249 0.000127
1801 577.757620 0.029684 0.613915 0.000127
1802 577.763772 -0.029225 0.612929 0.000127
1803 577.798646 0.029152 0.611618 0.000126
1804 577.844130 0.029107 0.610577 0.000126
1805 577.853713 -0.029717 0.608900 0.000126
1806 577.887442 0.029077 0.608330 0.000126
1807 577.887533 0.032325 0.606495 0.000125
1808 577.932124 -0.029026 0.605074 0.000125
1809 577.941515 -0.028890 0.604396 0.000125
1810 578.026965 -0.028880 0.603942 0.000125
1811 578.061131 -0.029035 0.602951 0.000124
1812 578.071204 0.028817 0.602848 0.000124
1813 578.084167 0.029046 0.600839 0.000124
1814 578.088517 0.029167 0.600025 0.000124
1815 578.138347 0.028537 0.599096 0.000124
1816 578.150211 0.028183 0.600668 0.000124
1817 578.150392 0.044252 0.597204 0.000123
1818 578.160102 0.028336 0.595862 0.000123
1819 578.320776 -0.028164 0.596907 0.000123
1820 578.320994 0.040829 0.593876 0.000123
1821 578.325521 0.028046 0.592579 0.000122
1822 578.410145 -0.027975 0.591757 0.000122
1823 578.455219 0.027920 0.590567 0.000122
1824 578.480921 -0.027882 0.589632 0.000122
1825 578.574371 -0.027821 0.589050 0.000122
1826 578.574937 -0.033875 0.587617 0.000121
1827 578.576909 -0.027796 0.585626 0.000121
1828 578.599673 0.027589 0.584706 0.000121
1829 578.614073 0.028075 0.583544 0.000120
1830 578.644398 0.027587 0.582500 0.000120
1831 578.671859 -0.027803 0.581511 0.000120
1832 578.701622 0.028504 0.580703 0.000120
1833 578.706348 0.027771 0.579878 0.000120
1834 578.708981 -0.028035 0.578769 0.000119
1835 578.723683 -0.027529 0.577292 0.000119
1836 578.828030 -0.027447 0.576026 0.000119
1837 578.857899 -0.027413 0.575029 0.000119
1838 578.861382 -0.027340 0.574497 0.000119
1839 578.870763 0.028280 0.573344 0.000118
1840 578.889210 0.027706 0.572338 0.000118
1841 578.917229 0.027306 0.572046 0.000118
1842 578.917421 -0.030671 0.570563 0.000118
1843 578.958774 0.027083 0.569103 0.000117
1844 578.959261 -0.030888 0.567348 0.000117
1845 578.962413 -0.026997 0.566649 0.000117
1846 579.045630 0.026905 0.565420 0.000117
1847 579.088396 0.026855 0.564018 0.000116
1848 579.153243 -0.026849 0.563159 0.000116
1849 579.173513 0.026808 0.562285 0.000116
1850 579.224197 -0.026787 0.561526 0.000116
1851 579.227288 0.027787 0.560663 0.000116
1852 579.297752 -0.026743 0.559551 0.000115
1853 579.313511 -0.026613 0.558831 0.000115
1854 579.329231 0.026459 0.557583 0.000115
1855 579.339891 -0.026358 0.556379 0.000115
1856 579.347088 -0.026263 0.555783 0.000115
1857 579.364552 0.026909 0.555863 0.000115
1858 579.366428 0.026862 0.554227 0.000114
1859 579.393504 0.026193 0.553083 0.000114
1860 579.432658 0.026045 0.551832 0.000114
1861 579.452535 0.026034 0.550355 0.000114
1862 579.453572 -0.025992 0.550059 0.000114
1863 579.466943 0.025976 0.549704 0.000113
1864 579.487628 -0.025840 0.548537 0.000113
1865 579.505184 0.025665 0.548195 0.000113
1866 579.517791 0.025659 0.547272 0.000113
1867 579.525174 0.025600 0.545743 0.000113
1868 579.548553 -0.025540 0.544492 0.000112
1869 579.616118 -0.025521 0.544582 0.000112
1870 579.616222 0.028035 0.543304 0.000112
1871 579.659079 0.025514 0.542107 0.000112
1872 579.659307 -0.026103 0.540861 0.000112
1873 579.749487 -0.025514 0.539914 0.000111
1874 579.787993 -0.025484 0.537975 0.000111
1875 579.804257 0.025266 0.536864 0.000111
1876 579.901597 -0.025149 0.535861 0.000111
1877 579.993572 -0.025905 0.534279 0.000110
1878 580.076925 0.025053 0.535325 0.000110
1879 580.077103 0.043718 0.531397 0.000110
1880 580.086147 0.025146 0.531318 0.000110
1881 580.093618 -0.025031 0.530010 0.000109
1882 580.115261 0.024858 0.529001 0.000109
1883 580.118870 -0.024800 0.528726 0.000109
1884 580.118994 0.026816 0.527505 0.000109
1885 580.200176 -0.024619 0.526073 0.000109
1886 580.235193 0.024607 0.524590 0.000108
1887 580.261330 0.024585 0.523388 0.000108
1888 580.309802 -0.024726 0.522438 0.000108
1889 580.320248 0.024585 0.522151 0.000108
1890 580.344389 0.024505 0.521563 0.000108
1891 580.344508 0.024467 0.520461 0.000107
1892 580.356568 0.024449 0.519625 0.000107
1893 580.372015 -0.024447 0.518389 0.000107
1894 580.388576 -0.024365 0.517565 0.000107
1895 580.389042 -0.024825 0.516357 0.000107
1896 580.454724 -0.024331 0.514367 0.000106
1897 580.476864 -0.024223 0.513162 0.000106
1898 580.481969 0.024266 0.512508 0.000106
1899 580.482938 0.024117 0.513094 0.000106
1900 580.483043 -0.033441 0.510859 0.000105
1901 580.489587 0.024431 0.509780 0.000105
1902 580.501459 0.024058 0.509014 0.000105
1903 580.554789 0.024029 0.508005 0.000105
1904 580.569090 -0.023966 0.506793 0.000105
1905 580.591057 -0.023924 0.506126 0.000104
1906 580.613061 0.023922 0.505254 0.000104
1907 580.642601 -0.023942 0.504297 0.000104
1908 580.653483 -0.023918 0.503262 0.000104
1909 580.676278 0.023914 0.502133 0.000104
1910 580.676345 -0.025222 0.501018 0.000103
1911 580.680844 -0.023864 0.502157 0.000104
1912 580.680979 0.033451 0.499825 0.000103
1913 580.755821 0.023814 0.498025 0.000103
1914 580.771857 -0.023761 0.497281 0.000103
1915 580.796728 -0.023697 0.496758 0.000103
1916 580.796871 0.023694 0.495891 0.000102
1917 580.796912 -0.023573 0.494742 0.000102
1918 580.801391 -0.023568 0.493845 0.000102
1919 580.830782 -0.023543 0.493714 0.000102
1920 580.830835 0.024004 0.492614 0.000102
1921 580.856931 -0.023489 0.491010 0.000101
1922 580.864441 -0.023731 0.489312 0.000101
1923 580.895082 0.023388 0.488512 0.000101
1924 580.907519 -0.023368 0.487418 0.000101
1925 580.968182 0.023256 0.486755 0.000100
1926 580.975712 -0.023025 0.485704 0.000100
1927 580.980501 0.022960 0.485027 0.000100
1928 580.984907 0.023383 0.484010 0.000100
1929 580.985818 -0.025546 0.483046 0.000100
1930 580.987711 -0.022959 0.482087 0.000100
1931 581.028520 0.022878 0.481436 0.000099
1932 581.059661 0.022853 0.480581 0.000099
1933 581.066706 -0.023530 0.479429 0.000099
1934 581.111726 0.022753 0.477889 0.000099
1935 581.160622 -0.022737 0.477438 0.000099
1936 581.193730 -0.022672 0.476364 0.000098
1937 581.195397 -0.022601 0.477453 0.000099
1938 581.195565 -0.032389 0.475295 0.000098
1939 581.204227 0.023268 0.474877 0.000098
1940 581.205290 0.022577 0.474363 0.000098
1941 581.206380 0.022930 0.473410 0.000098
1942 581.219768 -0.022424 0.473089 0.000098
1943 581.241602 0.022363 0.471842 0.000097
1944 581.246412 0.022343 0.471696 0.000097
1945 581.248621 0.022341 0.471277 0.000097
1946 581.253342 0.022281 0.470743 0.000097
1947 581.253491 0.027284 0.469185 0.000097
1948 581.271946 -0.022373 0.468331 0.000097
1949 581.328685 -0.022163 0.467572 0.000097
1950 581.345930 0.022149 0.466330 0.000096
1951 581.363596 -0.022118 0.466952 0.000096
1952 581.363745 0.034905 0.464663 0.000096
1953 581.372868 0.022170 0.463690 0.000096
1954 581.414640 -0.022080 0.462569 0.000095
1955 581.429815 0.022073 0.462071 0.000095
1956 581.444022 -0.022083 0.460496 0.000095
1957 581.455880 -0.022028 0.460384 0.000095
1958 581.488278 -0.021921 0.459723 0.000095
1959 581.488325 0.024554 0.458339 0.000095
1960 581.508101 -0.021780 0.457460 0.000094
1961 581.509858 -0.021748 0.456148 0.000094
1962 581.532543 -0.021639 0.455398 0.000094
1963 581.556039 0.021635 0.455843 0.000094
1964 581.556157 0.031161 0.453678 0.000094
1965 581.590843 -0.021580 0.452572 0.000093
1966 581.605546 0.021567 0.451705 0.000093
1967 581.624030 -0.021564 0.450599 0.000093
1968 581.657367 0.021483 0.449499 0.000093
1969 581.678032 0.021481 0.448570 0.000093
1970 581.723900 0.021386 0.447400 0.000092
1971 581.759758 -0.021382 0.446072 0.000092
1972 581.770232 0.021273 0.445117 0.000092
1973 581.788829 0.021358 0.443847 0.000092
1974 581.816531 0.021342 0.442977 0.000091
1975 581.818711 -0.021227 0.442133 0.000091
1976 581.840180 -0.021200 0.441546 0.000091
1977 581.852878 -0.021103 0.440677 0.000091
1978 581.858749 -0.021104 0.439763 0.000091
1979 581.886459 0.021044 0.438427 0.000090
1980 581.887346 -0.020974 0.437937 0.000090
1981 581.902453 0.020928 0.436934 0.000090
1982 581.903779 0.021004 0.438690 0.000091
1983 581.903930 0.032652 0.436392 0.000090
1984 581.918960 0.020866 0.435297 0.000090
1985 581.952242 0.020818 0.434499 0.000090
1986 582.003188 0.020777 0.433868 0.000090
1987 582.029151 -0.020754 0.433044 0.000089
1988 582.036890 0.020681 0.431699 0.000089
1989 582.066097 -0.020944 0.430797 0.000089
1990 582.089742 -0.020656 0.430009 0.000089
1991 582.090518 0.021405 0.429314 0.000089
1992 582.111861 0.020648 0.428309 0.000088
1993 582.126074 -0.020542 0.427428 0.000088
1994 582.135416 -0.020521 0.426950 0.000088
1995 582.197710 -0.020464 0.426360 0.000088
1996 582.199048 -0.020626 0.431962 0.000089
1997 582.199421 -0.053443 0.425398 0.000088
1998 582.207161 0.020439 0.424235 0.000088
1999 582.253321 0.020427 0.423408 0.000087
2000 582.295792 -0.020606 0.422488 0.000087
2001 582.298032 -0.020197 0.421751 0.000087
2002 582.299305 -0.020179 0.420626 0.000087
2003 582.325978 -0.020106 0.419836 0.000087
2004 582.333830 0.020206 0.418977 0.000086
2005 582.349760 -0.020029 0.418352 0.000086
2006 582.371786 -0.020221 0.417331 0.000086
2007 582.376137 0.020315 0.416163 0.000086
2008 582.376728 -0.020412 0.415295 0.000086
2009 582.387892 -0.020213 0.414304 0.000086
2010 582.410138 -0.019965 0.413171 0.000085
2011 582.411413 0.019878 0.412472 0.000085
2012 582.415342 -0.019982 0.411708 0.000085
2013 582.479010 0.019765 0.410792 0.000085
2014 582.502170 0.019766 0.409813 0.000085
2015 582.558790 0.019765 0.410054 0.000085
2016 582.558846 0.021077 0.409063 0.000084
2017 582.599678 -0.019745 0.408045 0.000084
2018 582.615344 -0.019713 0.406875 0.000084
2019 582.617246 -0.021065 0.405680 0.000084
2020 582.618328 -0.019640 0.404754 0.000084
2021 582.633676 0.019571 0.403771 0.000083
2022 582.647953 -0.019486 0.402731 0.000083
2023 582.659833 -0.019548 0.401932 0.000083
2024 582.674731 0.019434 0.401470 0.000083
2025 582.683171 0.019431 0.400516 0.000083
2026 582.723456 0.019424 0.399722 0.000083
2027 582.724028 -0.019350 0.398749 0.000082
2028 582.774380 -0.019346 0.397816 0.000082
2029 582.781988 0.019323 0.396937 0.000082
2030 582.782622 -0.020222 0.396593 0.000082
2031 582.804565 -0.019281 0.395626 0.000082
2032 582.805554 0.019213 0.393776 0.000081
2033 582.809341 0.019195 0.392892 0.000081
2034 582.823553 -0.019160 0.392130 0.000081
2035 582.825714 -0.019044 0.391476 0.000081
2036 582.845347 0.018982 0.390569 0.000081
2037 582.857184 0.018980 0.389626 0.000080
2038 582.869650 -0.018976 0.388548 0.000080
2039 582.919825 0.018916 0.387628 0.000080
2040 582.942115 0.018833 0.387106 0.000080
2041 582.947693 0.018782 0.386148 0.000080
2042 582.948274 -0.018849 0.385270 0.000080
2043 582.967707 -0.018739 0.384449 0.000079
2044 582.995133 -0.018989 0.383664 0.000079
2045 583.002047 0.018734 0.383376 0.000079
2046 583.019369 -0.019027 0.382415 0.000079
2047 583.045774 0.018710 0.381272 0.000079
2048 583.055006 -0.018706 0.380727 0.000079
2049 583.074359 0.018590 0.380020 0.000078
2050 583.083155 -0.018524 0.378971 0.000078
2051 583.083846 0.018506 0.378478 0.000078
2052 583.104567 0.018414 0.377353 0.000078
2053 583.105731 0.018405 0.376386 0.000078
2054 583.121943 -0.018354 0.375258 0.000077
2055 583.126496 0.018349 0.374190 0.000077
2056 583.147700 -0.018320 0.373123 0.000077
2057 583.166148 -0.018266 0.372333 0.000077
2058 583.179474 -0.018167 0.371721 0.000077
2059 583.186754 0.018139 0.370913 0.000077
2060 583.226777 -0.018038 0.369772 0.000076
2061 583.252735 -0.018025 0.369697 0.000076
2062 583.252778 0.018976 0.368728 0.000076
2063 583.253426 0.017994 0.368152 0.000076
2064 583.270710 -0.017939 0.367273 0.000076
2065 583.293741 -0.017919 0.366434 0.000076
2066 583.313352 0.017862 0.366001 0.000076
2067 583.322051 -0.017845 0.365972 0.000076
2068 583.335782 -0.017781 0.365003 0.000075
2069 583.360632 -0.017766 0.364386 0.000075
2070 583.396897 -0.017739 0.363620 0.000075
2071 583.398080 0.017619 0.362771 0.000075
2072 583.410216 -0.017603 0.361850 0.000075
2073 583.424167 0.017512 0.360752 0.000074
2074 583.426729 -0.017489 0.360605 0.000074
2075 583.427181 0.017885 0.359687 0.000074
2076 583.442127 -0.017666 0.358731 0.000074
2077 583.465772 -0.017469 0.357616 0.000074
2078 583.468053 -0.017421 0.356642 0.000074
2079 583.497110 0.017403 0.355722 0.000073
2080 583.504126 -0.017392 0.355214 0.000073
2081 583.515398 -0.017373 0.354174 0.000073
2082 583.531080 -0.017460 0.353258 0.000073
2083 583.537639 0.017290 0.352744 0.000073
2084 583.569808 -0.017257 0.352635 0.000073
2085 583.569853 0.022090 0.351257 0.000072
2086 583.580047 -0.017209 0.350531 0.000072
2087 583.600284 0.017191 0.349775 0.000072
2088 583.605814 0.017369 0.349036 0.000072
2089 583.627441 0.017153 0.348191 0.000072
2090 583.633825 0.017123 0.347262 0.000072
2091 583.649370 -0.017122 0.346379 0.000071
2092 583.656719 0.017093 0.345606 0.000071
2093 583.668815 -0.017211 0.344682 0.000071
2094 583.684449 0.017029 0.344331 0.000071
2095 583.685614 -0.016977 0.343384 0.000071
2096 583.687201 0.016891 0.342867 0.000071
2097 583.687669 -0.017500 0.342289 0.000071
2098 583.741199 -0.016757 0.341160 0.000070
2099 583.749644 -0.016735 0.340284 0.000070
2100 583.754008 0.016728 0.339373 0.000070
2101 583.754038 0.017398 0.338537 0.000070
2102 583.757655 -0.017213 0.337988 0.000070
2103 583.781827 0.016688 0.336995 0.000070
2104 583.809834 0.016637 0.336156 0.000069
2105 583.851578 0.016627 0.335410 0.000069
2106 583.855224 -0.016538 0.334923 0.000069
2107 583.884200 -0.016506 0.334124 0.000069
2108 583.926759 0.016409 0.333403 0.000069
2109 583.934251 -0.016359 0.332894 0.000069
2110 583.937190 0.016349 0.332080 0.000069
2111 583.939932 -0.016204 0.331619 0.000068
2112 583.946156 0.016208 0.330838 0.000068
2113 583.951361 -0.016174 0.330031 0.000068
2114 583.965031 -0.016146 0.329239 0.000068
2115 583.967430 -0.016107 0.328578 0.000068
2116 583.967474 0.015973 0.328118 0.000068
2117 583.968347 -0.018279 0.331242 0.000068
2118 583.968574 0.034998 0.327921 0.000068
2119 583.969126 0.017857 0.328473 0.000068
2120 583.969198 -0.021066 0.327361 0.000068
2121 583.998823 -0.016428 0.326576 0.000067
2122 584.000593 0.016007 0.325788 0.000067
2123 584.017892 0.015939 0.324909 0.000067
2124 584.049640 0.015943 0.324214 0.000067
2125 584.061119 0.015934 0.323498 0.000067
2126 584.073507 0.015974 0.322677 0.000067
2127 584.075937 0.015933 0.321865 0.000066
2128 584.076024 0.015883 0.320849 0.000066
2129 584.079896 0.015791 0.319984 0.000066
2130 584.092731 0.015761 0.319268 0.000066
2131 584.104188 0.015734 0.318378 0.000066
2132 584.111516 -0.015873 0.317472 0.000066
2133 584.114909 -0.015682 0.316759 0.000065
2134 584.134560 0.015580 0.316096 0.000065
2135 584.139834 -0.015503 0.315367 0.000065
2136 584.155444 -0.015491 0.314629 0.000065
2137 584.156002 -0.015486 0.313615 0.000065
2138 584.160995 -0.015461 0.312689 0.000065
2139 584.179785 -0.015425 0.312275 0.000064
2140 584.182340 0.015420 0.311441 0.000064
2141 584.203423 -0.015360 0.310737 0.000064
2142 584.210960 -0.015351 0.310034 0.000064
2143 584.213382 -0.015299 0.309258 0.000064
2144 584.220396 0.015249 0.308423 0.000064
2145 584.227560 -0.015184 0.307940 0.000064
2146 584.235124 0.015145 0.307147 0.000063
2147 584.237366 -0.015358 0.306176 0.000063
2148 584.282639 -0.015079 0.305404 0.000063
2149 584.288415 -0.015049 0.305223 0.000063
2150 584.293742 0.015029 0.304741 0.000063
2151 584.302113 0.015005 0.304365 0.000063
2152 584.304445 -0.014984 0.303509 0.000063
2153 584.308370 -0.015455 0.302698 0.000062
2154 584.313412 -0.014980 0.301744 0.000062
2155 584.322760 -0.014975 0.300916 0.000062
2156 584.327118 -0.014934 0.299976 0.000062
2157 584.335271 0.014893 0.298974 0.000062
2158 584.340992 -0.014890 0.298302 0.000062
2159 584.350928 -0.014932 0.297955 0.000061
2160 584.355170 -0.014838 0.297182 0.000061
2161 584.360549 -0.015060 0.296418 0.000061
2162 584.360584 0.014834 0.295901 0.000061
2163 584.361207 0.015898 0.298161 0.000062
2164 584.361363 0.029879 0.295392 0.000061
2165 584.368370 -0.014786 0.294629 0.000061
2166 584.369842 -0.014945 0.294579 0.000061
2167 584.369875 0.015331 0.293847 0.000061
2168 584.378349 -0.014760 0.293325 0.000061
2169 584.387175 0.014760 0.292627 0.000060
2170 584.398541 0.014951 0.291973 0.000060
2171 584.403521 0.014728 0.291138 0.000060
2172 584.416692 0.014714 0.290592 0.000060
2173 584.416717 0.016379 0.289710 0.000060
2174 584.420008 -0.014600 0.289021 0.000060
2175 584.433929 0.014556 0.288266 0.000059
2176 584.434944 -0.014544 0.287834 0.000059
2177 584.435462 0.014458 0.287861 0.000059
2178 584.435526 -0.016061 0.286790 0.000059
2179 584.444155 0.014456 0.286089 0.000059
2180 584.444267 -0.014445 0.285236 0.000059
2181 584.450952 -0.014398 0.284489 0.000059
2182 584.463758 0.014390 0.283579 0.000059
2183 584.464034 0.014374 0.282924 0.000058
2184 584.465790 -0.014328 0.282404 0.000058
2185 584.469776 0.014211 0.281628 0.000058
2186 584.491996 -0.014210 0.280858 0.000058
2187 584.514830 0.014202 0.280248 0.000058
2188 584.533410 0.014159 0.279584 0.000058
2189 584.533730 -0.014135 0.279296 0.000058
2190 584.534168 -0.016059 0.278439 0.000057
2191 584.535379 -0.014102 0.279110 0.000058
2192 584.535429 -0.023371 0.277101 0.000057
2193 584.551598 -0.014083 0.276445 0.000057
2194 584.565979 -0.014076 0.275679 0.000057
2195 584.586492 0.013999 0.274889 0.000057
2196 584.587231 -0.013980 0.273817 0.000057
2197 584.589769 0.013942 0.273271 0.000056
2198 584.592107 -0.013833 0.272755 0.000056
2199 584.596235 0.013829 0.272073 0.000056
2200 584.605777 0.013785 0.271441 0.000056
2201 584.612165 -0.013774 0.270740 0.000056
2202 584.617930 -0.013874 0.270104 0.000056
2203 584.637686 -0.013769 0.269536 0.000056
2204 584.658953 0.013719 0.268837 0.000055
2205 584.668093 0.013669 0.268273 0.000055
2206 584.680509 -0.013866 0.267667 0.000055
2207 584.688208 -0.014183 0.266936 0.000055
2208 584.692737 0.013593 0.266378 0.000055
2209 584.693842 0.013566 0.266189 0.000055
2210 584.693884 -0.014079 0.265413 0.000055
2211 584.697639 -0.013593 0.264842 0.000055
2212 584.697992 -0.014639 0.264376 0.000055
2213 584.698268 -0.013831 0.263628 0.000054
2214 584.719850 0.013480 0.262964 0.000054
2215 584.721867 -0.013479 0.262532 0.000054
2216 584.725663 -0.013476 0.262026 0.000054
2217 584.726318 -0.013605 0.261580 0.000054
2218 584.731005 -0.013463 0.261028 0.000054
2219 584.731159 -0.013355 0.260324 0.000054
2220 584.736929 0.013343 0.259578 0.000054
2221 584.740161 0.013288 0.259036 0.000053
2222 584.754377 0.013281 0.258384 0.000053
2223 584.755126 -0.013254 0.257606 0.000053
2224 584.770118 -0.013235 0.257056 0.000053
2225 584.780032 -0.013201 0.256853 0.000053
2226 584.783623 0.013137 0.256476 0.000053
2227 584.785205 -0.013220 0.255991 0.000053
2228 584.797074 0.013127 0.255199 0.000053
2229 584.803247 -0.013121 0.254628 0.000053
2230 584.811425 -0.013098 0.253886 0.000052
2231 584.836335 0.013071 0.252830 0.000052
2232 584.837295 -0.012881 0.252172 0.000052
2233 584.844881 0.012818 0.251546 0.000052
2234 584.852527 0.012806 0.250933 0.000052
2235 584.860991 0.012728 0.250221 0.000052
2236 584.861335 0.013098 0.249351 0.000051
2237 584.869260 0.012704 0.248435 0.000051
2238 584.873692 0.012615 0.247628 0.000051
2239 584.874379 -0.012614 0.247084 0.000051
2240 584.875173 0.012568 0.246681 0.000051
2241 584.878546 0.012511 0.246118 0.000051
2242 584.883007 0.012473 0.245506 0.000051
2243 584.885566 -0.012472 0.244875 0.000051
2244 584.886177 -0.012457 0.244687 0.000051
2245 584.886651 -0.012503 0.244285 0.000050
2246 584.896871 -0.012457 0.244422 0.000050
2247 584.896897 0.016209 0.243346 0.000050
2248 584.914906 -0.012438 0.242682 0.000050
2249 584.917582 0.012369 0.242061 0.000050
2250 584.918349 -0.012330 0.241516 0.000050
2251 584.925001 -0.012319 0.240887 0.000050
2252 584.926342 -0.012358 0.242011 0.000050
2253 584.926432 0.022059 0.240266 0.000050
2254 584.949587 0.012320 0.239841 0.000050
2255 584.952906 -0.012311 0.239174 0.000049
2256 584.954058 -0.012279 0.238673 0.000049
2257 584.958554 -0.012201 0.237842 0.000049
2258 584.963575 -0.012490 0.237178 0.000049
2259 584.979931 0.012175 0.236601 0.000049
2260 584.985958 -0.012168 0.235963 0.000049
2261 584.996764 -0.012092 0.235323 0.000049
2262 584.999512 0.011995 0.234779 0.000048
2263 585.000125 -0.011995 0.233964 0.000048
2264 585.004089 -0.011991 0.233274 0.000048
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2268 585.025003 -0.011951 0.230975 0.000048
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2270 585.060954 -0.011883 0.229706 0.000047
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2274 585.074671 -0.011748 0.227505 0.000047
2275 585.074938 0.011654 0.229762 0.000047
2276 585.075042 0.025202 0.227335 0.000047
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2302 585.185753 -0.010815 0.214939 0.000044
2303 585.186217 -0.010806 0.214427 0.000044
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5456 586.169087 0.000014 0.000281 0.000000
5457 586.169087 0.000014 0.000281 0.000000
5458 586.169087 0.000015 0.000280 0.000000
5459 586.169087 -0.000014 0.000280 0.000000
5460 586.169087 -0.000014 0.000279 0.000000
5461 586.169087 -0.000014 0.000278 0.000000
5462 586.169087 0.000014 0.000277 0.000000
5463 586.169087 0.000014 0.000277 0.000000
5464 586.169087 0.000014 0.000276 0.000000
5465 586.169087 -0.000014 0.000276 0.000000
5466 586.169087 0.000014 0.000275 0.000000
5467 586.169087 0.000014 0.000274 0.000000
5468 586.169087 0.000014 0.000273 0.000000
5469 586.169087 0.000014 0.000273 0.000000
5470 586.169087 0.000014 0.000272 0.000000
5471 586.169087 0.000014 0.000272 0.000000
5472 586.169087 0.000014 0.000271 0.000000
5473 586.169087 -0.000014 0.000271 0.000000
5474 586.169087 0.000014 0.000270 0.000000
5475 586.169087 0.000014 0.000270 0.000000
5476 586.169087 -0.000014 0.000269 0.000000
5477 586.169087 -0.000014 0.000269 0.000000
5478 586.169087 -0.000013 0.000269 0.000000
5479 586.169087 -0.000018 0.000268 0.000000
5480 586.169087 0.000015 0.000268 0.000000
5481 586.169087 0.000014 0.000271 0.000000
5482 586.169087 0.000035 0.000267 0.000000
5483 586.169087 -0.000013 0.000267 0.000000
5484 586.169087 0.000013 0.000266 0.000000
5485 586.169087 -0.000013 0.000265 0.000000
5486 586.169087 0.000013 0.000265 0.000000
5487 586.169087 0.000013 0.000264 0.000000
5488 586.169087 0.000013 0.000265 0.000000
5489 586.169087 -0.000015 0.000264 0.000000
5490 586.169087 -0.000014 0.000263 0.000000
5491 586.169087 -0.000013 0.000263 0.000000
5492 586.169087 0.000013 0.000263 0.000000
5493 586.169087 0.000014 0.000263 0.000000
5494 586.169087 0.000013 0.000263 0.000000
5495 586.169087 -0.000013 0.000263 0.000000
5496 586.169087 -0.000013 0.000262 0.000000
5497 586.169087 -0.000013 0.000262 0.000000
5498 586.169087 0.000013 0.000261 0.000000
5499 586.169087 0.000013 0.000260 0.000000
5500 586.169087 0.000013 0.000260 0.000000
5501 586.169087 0.000013 0.000259 0.000000
5502 586.169087 -0.000013 0.000259 0.000000
5503 586.169087 0.000013 0.000259 0.000000
5504 586.169087 -0.000014 0.000258 0.000000
5505 586.169087 0.000013 0.000258 0.000000
5506 586.169087 -0.000013 0.000257 0.000000
5507 586.169087 -0.000013 0.000257 0.000000
5508 586.169087 -0.000013 0.000256 0.000000
5509 586.169087 -0.000013 0.000256 0.000000
5510 586.169087 0.000013 0.000255 0.000000
5511 586.169087 -0.000013 0.000254 0.000000
5512 586.169087 -0.000013 0.000254 0.000000
5513 586.169087 -0.000013 0.000253 0.000000
5514 586.169087 -0.000013 0.000254 0.000000
5515 586.169087 0.000013 0.000253 0.000000
5516 586.169087 0.000013 0.000253 0.000000
5517 586.169087 -0.000014 0.000253 0.000000
5518 586.169087 -0.000015 0.000252 0.000000
5519 586.169087 -0.000013 0.000252 0.000000
5520 586.169087 0.000013 0.000251 0.000000
5521 586.169087 0.000013 0.000250 0.000000
5522 586.169087 0.000013 0.000250 0.000000
5523 586.169087 -0.000013 0.000249 0.000000
5524 586.169087 -0.000013 0.000249 0.000000
5525 586.169087 0.000013 0.000248 0.000000
5526 586.169087 0.000013 0.000248 0.000000
5527 586.169087 0.000013 0.000247 0.000000
5528 586.169087 0.000013 0.000246 0.000000
5529 586.169087 -0.000013 0.000246 0.000000
5530 586.169087 0.000013 0.000246 0.000000
5531 586.169087 0.000018 0.000245 0.000000
5532 586.169087 0.000013 0.000245 0.000000
5533 586.169087 -0.000014 0.000245 0.000000
5534 586.169087 0.000013 0.000245 0.000000
5535 586.169087 -0.000012 0.000244 0.000000
5536 586.169087 -0.000012 0.000243 0.000000
5537 586.169087 -0.000012 0.000243 0.000000
5538 586.169087 -0.000012 0.000242 0.000000
5539 586.169087 -0.000012 0.000243 0.000000
5540 586.169088 0.000012 0.000242 0.000000
5541 586.169088 -0.000012 0.000242 0.000000
5542 586.169088 0.000012 0.000241 0.000000
5543 586.169088 -0.000012 0.000241 0.000000
5544 586.169088 0.000013 0.000242 0.000000
5545 586.169088 -0.000019 0.000241 0.000000
5546 586.169088 0.000012 0.000240 0.000000
5547 586.169088 -0.000012 0.000240 0.000000
5548 586.169088 -0.000012 0.000239 0.000000
5549 586.169088 -0.000012 0.000239 0.000000
5550 586.169088 -0.000012 0.000239 0.000000
5551 586.169088 0.000012 0.000240 0.000000
5552 586.169088 -0.000022 0.000238 0.000000
5553 586.169088 0.000012 0.000238 0.000000
5554 586.169088 -0.000012 0.000238 0.000000
5555 586.169088 -0.000012 0.000237 0.000000
5556 586.169088 0.000012 0.000236 0.000000
5557 586.169088 -0.000012 0.000236 0.000000
5558 586.169088 -0.000012 0.000235 0.000000
5559 586.169088 0.000012 0.000235 0.000000
5560 586.169088 0.000012 0.000234 0.000000
5561 586.169088 0.000012 0.000234 0.000000
5562 586.169088 -0.000012 0.000234 0.000000
5563 586.169088 -0.000012 0.000233 0.000000
5564 586.169088 0.000012 0.000233 0.000000
5565 586.169088 0.000012 0.000232 0.000000
5566 586.169088 -0.000013 0.000232 0.000000
5567 586.169088 0.000012 0.000231 0.000000
5568 586.169088 -0.000012 0.000232 0.000000
5569 586.169088 0.000018 0.000231 0.000000
5570 586.169088 -0.000012 0.000231 0.000000
5571 586.169088 0.000013 0.000230 0.000000
5572 586.169088 -0.000012 0.000230 0.000000
5573 586.169088 -0.000012 0.000230 0.000000
5574 586.169088 -0.000012 0.000230 0.000000
5575 586.169088 0.000012 0.000229 0.000000
5576 586.169088 -0.000012 0.000228 0.000000
5577 586.169088 0.000012 0.000228 0.000000
5578 586.169088 -0.000012 0.000228 0.000000
5579 586.169088 -0.000012 0.000227 0.000000
5580 586.169088 0.000012 0.000227 0.000000
5581 586.169088 -0.000012 0.000226 0.000000
5582 586.169088 -0.000013 0.000226 0.000000
5583 586.169088 0.000013 0.000225 0.000000
5584 586.169088 -0.000013 0.000225 0.000000
5585 586.169088 0.000012 0.000225 0.000000
5586 586.169088 0.000014 0.000224 0.000000
5587 586.169088 0.000012 0.000224 0.000000
5588 586.169088 0.000012 0.000223 0.000000
5589 586.169088 0.000012 0.000223 0.000000
5590 586.169088 -0.000012 0.000223 0.000000
5591 586.169088 0.000013 0.000224 0.000000
5592 586.169088 0.000016 0.000223 0.000000
5593 586.169088 0.000013 0.000223 0.000000
5594 586.169088 -0.000011 0.000222 0.000000
5595 586.169088 0.000012 0.000222 0.000000
5596 586.169088 0.000013 0.000221 0.000000
5597 586.169088 0.000012 0.000221 0.000000
5598 586.169088 0.000012 0.000221 0.000000
5599 586.169088 0.000013 0.000220 0.000000
5600 586.169088 0.000011 0.000219 0.000000
5601 586.169088 -0.000011 0.000219 0.000000
5602 586.169088 0.000011 0.000219 0.000000
5603 586.169088 0.000011 0.000218 0.000000
5604 586.169088 0.000011 0.000218 0.000000
5605 586.169088 0.000014 0.000217 0.000000
5606 586.169088 0.000011 0.000217 0.000000
5607 586.169088 0.000012 0.000216 0.000000
5608 586.169088 0.000011 0.000217 0.000000
5609 586.169088 0.000011 0.000216 0.000000
5610 586.169088 0.000011 0.000218 0.000000
5611 586.169088 0.000026 0.000215 0.000000
5612 586.169088 -0.000011 0.000215 0.000000
5613 586.169088 -0.000011 0.000214 0.000000
5614 586.169088 0.000011 0.000214 0.000000
5615 586.169088 -0.000011 0.000214 0.000000
5616 586.169088 0.000011 0.000213 0.000000
5617 586.169088 0.000011 0.000213 0.000000
5618 586.169088 0.000011 0.000212 0.000000
5619 586.169088 -0.000011 0.000212 0.000000
5620 586.169088 -0.000011 0.000211 0.000000
5621 586.169088 -0.000011 0.000211 0.000000
5622 586.169088 -0.000011 0.000211 0.000000
5623 586.169088 -0.000011 0.000210 0.000000
5624 586.169088 0.000011 0.000210 0.000000
5625 586.169088 0.000011 0.000210 0.000000
5626 586.169088 0.000011 0.000210 0.000000
5627 586.169088 0.000011 0.000209 0.000000
5628 586.169088 -0.000011 0.000209 0.000000
5629 586.169088 -0.000011 0.000208 0.000000
5630 586.169088 0.000011 0.000208 0.000000
5631 586.169088 0.000011 0.000207 0.000000
5632 586.169088 -0.000011 0.000207 0.000000
5633 586.169088 0.000011 0.000207 0.000000
5634 586.169088 0.000011 0.000206 0.000000
5635 586.169088 -0.000011 0.000206 0.000000
5636 586.169088 0.000011 0.000205 0.000000
5637 586.169088 0.000011 0.000205 0.000000
5638 586.169088 0.000011 0.000205 0.000000
5639 586.169088 -0.000011 0.000205 0.000000
5640 586.169088 -0.000011 0.000204 0.000000
5641 586.169088 -0.000011 0.000204 0.000000
5642 586.169088 -0.000011 0.000203 0.000000
5643 586.169088 -0.000010 0.000202 0.000000
5644 586.169088 0.000010 0.000202 0.000000
5645 586.169088 -0.000010 0.000202 0.000000
5646 586.169088 -0.000011 0.000201 0.000000
5647 586.169088 -0.000011 0.000202 0.000000
5648 586.169088 0.000011 0.000202 0.000000
5649 586.169088 0.000012 0.000201 0.000000
5650 586.169088 -0.000011 0.000201 0.000000
5651 586.169088 -0.000010 0.000200 0.000000
5652 586.169088 -0.000010 0.000200 0.000000
5653 586.169088 0.000011 0.000200 0.000000
5654 586.169088 -0.000010 0.000200 0.000000
5655 586.169088 0.000010 0.000200 0.000000
5656 586.169088 0.000011 0.000200 0.000000
5657 586.169088 -0.000010 0.000199 0.000000
5658 586.169088 0.000010 0.000199 0.000000
5659 586.169088 0.000010 0.000198 0.000000
5660 586.169088 0.000010 0.000198 0.000000
5661 586.169088 0.000010 0.000197 0.000000
5662 586.169088 0.000010 0.000197 0.000000
5663 586.169088 0.000010 0.000197 0.000000
5664 586.169088 0.000010 0.000198 0.000000
5665 586.169088 -0.000015 0.000197 0.000000
5666 586.169088 0.000011 0.000198 0.000000
5667 586.169088 0.000018 0.000197 0.000000
5668 586.169088 0.000010 0.000196 0.000000
5669 586.169088 -0.000010 0.000196 0.000000
5670 586.169088 0.000010 0.000195 0.000000

Number of molecular orbitals : 90
Number of pi orbitals :  24
Number of occupied pi orbitals :  3
Number of virtual pi orbitals :  21
Number of sigma orbitals :  66
Number of occupied sigma orbitals :  10
Number of virtual sigma orbitals :  51

All MOs before the localization Average : 11.1933436384; Median : 10.0915099179; Variance : 36.2875829954; Standard deviation : 6.02391757874
All MOs after the localization Average : 3.52215650367; Median : 2.30821538279; Variance : 5.82652482925; Standard deviation : 2.41381955192

Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =



           -- 1 --   -- 2 --   -- 3 --   -- 4 --
       1   0.0704676 0.0704105 0.0704675 0.0704105
       2   0.0704105 0.0704676 0.0704105 0.0704675
       3   0.0976435 0.0976435 0.0976382 0.0976382
       4    0.105622  0.105622  0.097663 0.0976546
       5    0.105641  0.105641 0.0976546  0.097663
       6     6.18051    5.4992   1.88336    1.4022
       7     8.49786   5.68659   2.20459    1.4494
       8     9.78982    6.0451   1.81217   1.46225
       9     12.5905   6.06929   2.17301     1.482
      10     12.1443   6.18051   2.21747   1.56166
      11     9.23284   6.20978   1.83792   1.56978
      12     9.12037   6.70189   1.78049   1.58695
      13     7.90902   6.91325   1.95091   1.59615
      14     6.06929   7.30827    2.0206   1.60089
      15     7.59034   7.54092   2.21195   1.62639
      16     8.08978   7.59034   4.05984   1.62776
      17     7.30827   7.59089   4.92835   1.63411
      18     8.55341   7.60585   6.02089   1.78049
      19     7.60585   7.90902   8.78711   1.81217
      20     6.91325   7.92131   3.45227   1.83792
      21     6.20978   7.95517   5.52123   1.84565
      22      5.4992   8.01432   2.34449   1.85394
      23     5.68659   8.08978   8.49898   1.86417
      24      6.0451   8.24277   3.39249   1.87828
      25     10.4601   8.25348   1.87828   1.88336
      26     7.54092   8.34061   3.29707   1.93607
      27     11.4943   8.44269   2.23684   1.95091
      28     9.00893   8.49786   3.54251   1.96139
      29     8.34061   8.53334   4.78539    2.0206
      30     7.95517   8.55341   2.27194    2.0942
      31     6.70189   8.66699   2.25176   2.09663
      32     9.40539   8.72746   4.40009   2.10344
      33     8.53334   9.00893   5.44888   2.11342
      34     8.24277   9.04851   3.26701    2.1376
      35     10.3856     9.068   8.51768   2.14442
      36     8.66699   9.12037   1.84565   2.17301
      37     9.52702   9.23284   1.85394   2.18746
      38     7.59089   9.32902   1.86417   2.19014
      39     7.92131   9.40539   3.46786   2.20459
      40     11.3209   9.49315   4.11161   2.20664
      41     9.04851   9.52702   3.33877   2.21195
      42     8.44269   9.78745   2.10344   2.21747
      43     8.25348   9.78982   1.93607   2.23684
      44     8.01432   9.83435   2.20664   2.25176
      45     10.8415   10.0328   8.70495   2.27194
      46       9.068   10.1502   1.46225   2.34449
      47     11.7147   10.2113     1.482   2.88296
      48     9.78745   10.3439   1.63411   2.91633
      49     9.49315   10.3856    2.1376   2.92387
      50     12.0033   10.4172   2.91633    2.9264
      51     10.2113   10.4601   1.56166   2.95441
      52     11.4954   10.5208   2.11342   2.97846
      53     11.8579   10.8415    1.4494   3.26701
      54     9.32902    10.872   2.19014   3.29707
      55     8.72746   11.0257     6.759   3.33877
      56     11.2589   11.2589   2.09663   3.39249
      57     10.5208   11.3209   1.62776   3.45227
      58     10.0328   11.4943   2.92387   3.46786
      59     12.7232   11.4954   4.28843   3.54251
      60     10.4172   11.7147   6.73971   4.05984
      61     13.5087   11.8579   6.71969   4.11161
      62     13.3089   12.0033   1.96139   4.15328
      63     10.1502   12.1443   2.88296   4.28843
      64     11.0257   12.3924   6.68541   4.32191
      65      10.872   12.4505    2.9264   4.39983
      66     12.6155   12.5905   2.95441   4.40009
      67     13.2096   12.6155   5.20231   4.48904
      68     13.6182   12.7232    1.4022   4.68818
      69     10.3439   13.2096   1.60089   4.78539
      70     13.7037   13.3089   10.6403   4.92835
      71     9.83435   13.5087   6.61649   5.20231
      72     12.3924   13.6065   4.15328   5.44888
      73     16.9437   13.6182   2.14442   5.52123
      74     15.2971   13.6664   1.62639   6.02089
      75     13.6065   13.7037   1.56978   6.61649
      76     13.6664   14.3822   4.48904   6.68541
      77     17.2906   14.7395   6.74157   6.71969
      78     18.3305   15.2971   1.58695   6.73971
      79     12.4505   16.9437   4.39983   6.74157
      80     14.3822   17.2906   1.59615     6.759
      81     14.7395   18.3305   2.97846   8.03187
      82     20.7175   20.7175   8.25196   8.04818
      83     22.6601   20.7505   2.18746   8.06752
      84     20.7505    22.169   4.32191   8.17971
      85      22.169   22.6601   8.03187   8.25196
      86     34.5234    24.951   8.06752   8.49898
      87     27.1576   27.1576   4.68818   8.51768
      88      24.951   27.6128   8.17971   8.70495
      89     27.7461   27.7461   8.04818   8.78711
      90     27.6128   34.5234    2.0942   10.6403


Occupied orbitals :  Number of molecular orbitals : 13
Occupied orbitals before localization Average : 8.69817427521; Median : 8.4978559056; Variance : 3.84536790215; Standard deviation : 1.96096096395
Occupied orbitals after localization Average : 2.70011856016; Median : 2.17301133782; Variance : 1.90864745233; Standard deviation : 1.38153807488


Core orbitals :  Number of molecular orbitals : 5
Core orbitalses before localization :  Average : 9.84059223039; Median : 9.78982040165; Variance : 7.0176647287; Standard deviation : 2.64908752756
Core orbitals after localization :  Average : 2.05811839211; Median : 2.17301133782; Variance : 0.037769523586; Standard deviation : 0.194343828268


Valence orbitals :  Number of molecular orbitals : 8
Valence orbitals before localization :  Average : 7.98416305321; Median : 7.99939521743; Variance : 1.06709511263; Standard deviation : 1.03300295867
Valence rbitals after localization :  Average : 3.10136866518; Median : 2.11627202823; Variance : 2.77197958293; Standard deviation : 1.66492629955


Virtual orbitals :  Number of molecular orbitals : 77
Virtual orbitals before localization :  Average : 11.6146059985; Median : 10.4171753404; Variance : 40.6427577322; Standard deviation : 6.37516727092
Virtual orbitals after localization :  Average : 3.66094213049; Median : 2.9238708588; Variance : 6.38669876001; Standard deviation : 2.52719187242

+ qp set_file imidazole.localized
+ case $1 in
+ [[ -d imidazole.localized ]]
+ ezfio set_file imidazole.localized
+ case $1 in
+ shift
+ _ezfio_set_file imidazole.localized
+ _require_first_argument imidazole.localized
+ [[ -z imidazole.localized ]]
+ return 0
+ [[ ! -d imidazole.localized ]]
+ export EZFIO_FILE=imidazole.localized
+ EZFIO_FILE=imidazole.localized
+ _ezfio_info 'Set file imidazole.localized'
+ :
+ return 0
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z imidazole.localized ]]
+ [[ ! -d imidazole.localized ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ echo 1
+ _ezfio_py set determinants n_states
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp set determinants read_wf False
+ case $1 in
+ ezfio set determinants read_wf False
+ case $1 in
+ shift
+ _ezfio_set determinants read_wf False
+ _require_ezfio_file
+ [[ -z imidazole.localized ]]
+ [[ ! -d imidazole.localized ]]
+ _require_first_argument determinants read_wf False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf False
+ [[ -z read_wf ]]
+ [[ -z False ]]
+ echo False
+ _ezfio_py set determinants read_wf
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
+ return 0
+ qp set determinants s2_eig False
+ case $1 in
+ ezfio set determinants s2_eig False
+ case $1 in
+ shift
+ _ezfio_set determinants s2_eig False
+ _require_ezfio_file
+ [[ -z imidazole.localized ]]
+ [[ ! -d imidazole.localized ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ echo False
+ _ezfio_py set determinants s2_eig
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
+ return 0
+ qp set determinants n_det_max 1e8
+ case $1 in
+ ezfio set determinants n_det_max 1e8
+ case $1 in
+ shift
+ _ezfio_set determinants n_det_max 1e8
+ _require_ezfio_file
+ [[ -z imidazole.localized ]]
+ [[ ! -d imidazole.localized ]]
+ _require_first_argument determinants n_det_max 1e8
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_det_max 1e8
+ [[ -z n_det_max ]]
+ [[ -z 1e8 ]]
+ echo 1e8
+ _ezfio_py set determinants n_det_max
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
+ return 0
+ qp run fci
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' imidazole.localized
++ qp_run fci imidazole.localized
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