+ INPUT=pyrrole + source /users/p18005/veril/tmpdir/qp2/quantum_package.rc ++ QP_ROOT=/NOT/FOUND ++ case "$(ps -p $$ -ocomm=)" in +++ ps -p 14940 -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/pyrrole/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 14940 -ocomm= +++ [[ slurm_script == \z\s\h ]] ++ for SCRIPT in '*.rc' ++ source configure.rc +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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/pyrrole/cc-pvdz ++ [[ -z /tmpdir/veril/qp2 ]] + set -e + ./localize.sh pyrrole.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrrole 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: [19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,] Sigma occ: [6,7,8,9,10,11,12,13,15,16,] Pi occ: [14,17,18,] Sigma vir: [21,22,23,24,25,26,27,28,29,30,32,33,36,37,40,41,45,46,49,50,51,52,53,54,56,57,59,60,61,63,64,65,67,69,71,74,75,76,77,79,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,] Pi vir: [19,20,31,34,35,38,39,42,43,44,47,48,55,58,62,66,68,70,72,73,78,80,] 0 15.734434 0.784685 1.109893 0.002220 1 24.714188 0.784681 0.031012 0.000062 2 24.717382 -0.015376 0.022112 0.000044 3 24.720576 0.015374 0.004022 0.000008 4 24.720743 -0.002144 0.002643 0.000005 5 24.720806 -0.001344 0.001837 0.000004 6 24.720826 -0.001224 0.000616 0.000001 7 24.720830 -0.000338 0.000388 0.000001 8 24.720832 -0.000197 0.000270 0.000001 9 24.720832 0.000182 0.000078 0.000000 10 24.720832 -0.000047 0.000042 0.000000 11 24.720832 0.000030 0.000001 0.000000 12 24.720832 0.000001 0.000000 0.000000 0 9.288923 -0.784980 4.337223 0.004337 1 12.024815 -0.784819 4.039866 0.004040 2 17.836966 0.784080 3.761877 0.003762 3 19.579636 0.784406 3.679213 0.003679 4 20.655955 0.783893 3.495893 0.003496 5 22.413624 -0.781751 3.266796 0.003267 6 25.958245 -0.751786 3.045375 0.003045 7 29.273627 -0.746484 2.845037 0.002845 8 33.213056 0.659647 2.912842 0.002913 9 33.407121 -0.712579 2.725713 0.002726 10 35.049346 0.660965 2.562888 0.002563 11 38.873495 -0.581439 2.499028 0.002499 12 40.967375 0.625327 2.380084 0.002380 13 45.082029 0.549614 2.232090 0.002232 14 47.080675 0.539538 2.029487 0.002029 15 48.082752 -0.499989 1.882811 0.001883 16 49.020195 0.455532 1.747356 0.001747 17 49.601510 -0.416500 1.694543 0.001695 18 50.794703 0.444922 1.649162 0.001649 19 54.537675 -0.368407 1.529800 0.001530 20 54.994660 0.326716 1.445184 0.001445 21 55.452845 0.322179 1.344431 0.001344 22 56.168687 0.314562 1.263673 0.001264 23 58.423859 0.276615 1.236485 0.001236 24 60.644852 -0.285315 1.152653 0.001153 25 61.242456 0.275238 1.084202 0.001084 26 61.808364 0.247241 1.050482 0.001050 27 64.256995 -0.234562 0.973456 0.000973 28 65.076697 -0.212274 0.941375 0.000941 29 65.936701 -0.204769 0.884364 0.000884 30 66.278663 -0.200608 0.852015 0.000852 31 67.547194 -0.187814 0.825122 0.000825 32 69.242211 -0.186949 0.791182 0.000791 33 69.559842 0.170346 0.763026 0.000763 34 72.068662 -0.169040 0.718331 0.000718 35 72.715713 0.165776 0.673200 0.000673 36 74.871842 0.157298 0.632413 0.000632 37 75.548028 0.152731 0.586895 0.000587 38 76.287557 -0.135107 0.553413 0.000553 39 76.908572 -0.131494 0.515157 0.000515 40 78.095406 0.120878 0.488803 0.000489 41 78.406466 -0.112033 0.468875 0.000469 42 78.537222 0.110091 0.441598 0.000442 43 78.654505 0.103518 0.420109 0.000420 44 78.914547 0.100976 0.391629 0.000392 45 79.260982 -0.099290 0.367658 0.000368 46 79.566845 -0.092418 0.339785 0.000340 47 79.620418 -0.088623 0.312750 0.000313 48 79.944817 0.087746 0.288770 0.000289 49 80.023118 0.084446 0.258186 0.000258 50 80.072440 0.071141 0.236541 0.000237 51 80.196955 0.058586 0.222955 0.000223 52 80.312955 0.055266 0.210226 0.000210 53 80.346164 0.054729 0.195968 0.000196 54 80.463091 -0.052642 0.183258 0.000183 55 80.558234 -0.050535 0.167543 0.000168 56 80.576527 -0.049786 0.153371 0.000153 57 80.703540 0.038312 0.142237 0.000142 58 80.836613 -0.038201 0.131571 0.000132 59 80.852886 0.037949 0.120536 0.000121 60 80.863001 0.030489 0.112553 0.000113 61 80.868054 -0.026087 0.106803 0.000107 62 80.874684 0.024906 0.100281 0.000100 63 80.901004 -0.024797 0.094017 0.000094 64 80.922514 0.023980 0.087714 0.000088 65 80.944184 -0.022350 0.081697 0.000082 66 80.971358 0.021279 0.075694 0.000076 67 80.976815 0.021441 0.069282 0.000069 68 81.000299 0.020864 0.062598 0.000063 69 81.014868 0.015580 0.058522 0.000059 70 81.020207 0.014729 0.054562 0.000055 71 81.026268 0.013916 0.050860 0.000051 72 81.030691 0.013407 0.047186 0.000047 73 81.035214 0.013057 0.043250 0.000043 74 81.037032 0.012898 0.039097 0.000039 75 81.051010 0.012043 0.035162 0.000035 76 81.057116 -0.011846 0.031265 0.000031 77 81.060648 0.011657 0.026239 0.000026 78 81.068105 0.008795 0.023014 0.000023 79 81.069252 -0.006654 0.021195 0.000021 80 81.069755 0.006866 0.018836 0.000019 81 81.070020 -0.006152 0.016848 0.000017 82 81.071440 0.005747 0.014732 0.000015 83 81.072966 0.004194 0.013510 0.000014 84 81.073563 0.003992 0.012367 0.000012 85 81.074352 0.003605 0.011379 0.000011 86 81.074467 -0.003192 0.010431 0.000010 87 81.074576 -0.003117 0.009540 0.000010 88 81.074901 -0.002931 0.008575 0.000009 89 81.074967 -0.002359 0.007791 0.000008 90 81.075006 0.001920 0.007301 0.000007 91 81.075225 -0.001897 0.006787 0.000007 92 81.075247 0.001731 0.006385 0.000006 93 81.075278 0.001664 0.005941 0.000006 94 81.075376 -0.001637 0.005469 0.000005 95 81.075469 0.001559 0.005037 0.000005 96 81.075551 0.001393 0.004658 0.000005 97 81.075690 -0.001265 0.004286 0.000004 98 81.075701 0.001196 0.003954 0.000004 99 81.075759 -0.001169 0.003608 0.000004 100 81.075772 -0.001115 0.003282 0.000003 101 81.075806 0.001036 0.002898 0.000003 102 81.075815 0.000878 0.002612 0.000003 103 81.075842 -0.000852 0.002325 0.000002 104 81.075883 -0.000829 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1.303042 0.000237 1817 659.001629 -0.069585 1.299128 0.000236 1818 659.094624 0.053220 1.298089 0.000236 1819 659.195878 0.053023 1.296438 0.000236 1820 659.364172 0.053020 1.295752 0.000236 1821 659.418830 -0.052844 1.293835 0.000235 1822 659.477089 0.052825 1.291742 0.000235 1823 659.541674 0.053307 1.289805 0.000235 1824 659.596163 0.052206 1.286225 0.000234 1825 659.601141 0.051982 1.283808 0.000233 1826 659.775782 -0.051650 1.282326 0.000233 1827 660.062592 -0.051638 1.279960 0.000233 1828 660.154050 0.051601 1.277623 0.000232 1829 660.288038 0.051553 1.275406 0.000232 1830 660.342399 0.051415 1.274500 0.000232 1831 660.548364 0.051392 1.273294 0.000232 1832 661.165989 -0.051232 1.270762 0.000231 1833 661.273398 -0.051205 1.268749 0.000231 1834 661.432119 -0.051181 1.267278 0.000230 1835 661.445700 -0.054065 1.264993 0.000230 1836 661.545736 0.051326 1.263807 0.000230 1837 661.546234 0.059152 1.261220 0.000229 1838 661.593896 -0.054475 1.257866 0.000229 1839 661.614012 -0.052495 1.257014 0.000229 1840 661.744850 -0.051097 1.255131 0.000228 1841 661.846405 0.051038 1.253167 0.000228 1842 662.158989 -0.051028 1.251336 0.000228 1843 662.373873 0.051005 1.249646 0.000227 1844 662.382932 -0.057340 1.245934 0.000227 1845 662.568333 0.050988 1.243377 0.000226 1846 662.855214 -0.050930 1.244380 0.000226 1847 662.856113 0.069342 1.240763 0.000226 1848 662.912491 0.050914 1.239738 0.000225 1849 663.050788 0.050788 1.239453 0.000225 1850 663.099672 0.050660 1.237237 0.000225 1851 663.283952 -0.050510 1.238451 0.000225 1852 663.284279 0.077912 1.233644 0.000224 1853 663.456651 -0.051680 1.241060 0.000226 1854 663.457294 0.107208 1.232001 0.000224 1855 663.572899 -0.050277 1.229946 0.000224 1856 663.585732 -0.059513 1.226008 0.000223 1857 663.643322 -0.050762 1.224517 0.000223 1858 664.136904 -0.049951 1.224305 0.000223 1859 664.320567 0.049878 1.222769 0.000222 1860 664.517237 -0.049808 1.221735 0.000222 1861 664.517805 0.054766 1.219044 0.000222 1862 664.716413 -0.049625 1.217101 0.000221 1863 664.865085 -0.049567 1.215360 0.000221 1864 665.035867 -0.049479 1.212767 0.000221 1865 665.076580 0.049416 1.210751 0.000220 1866 665.101692 -0.049828 1.208993 0.000220 1867 665.185616 0.049388 1.208088 0.000220 1868 665.192374 0.052995 1.207160 0.000219 1869 665.258430 -0.049393 1.205789 0.000219 1870 665.353853 0.049601 1.203883 0.000219 1871 665.501179 -0.049256 1.202139 0.000219 1872 665.516957 0.050464 1.199472 0.000218 1873 665.566480 0.049054 1.198005 0.000218 1874 665.616554 0.048994 1.195520 0.000217 1875 665.708633 -0.048674 1.192799 0.000217 1876 665.720248 -0.048665 1.191541 0.000217 1877 665.725651 0.052761 1.189898 0.000216 1878 665.740637 -0.048272 1.187158 0.000216 1879 665.844586 -0.048220 1.184665 0.000215 1880 665.930590 0.048215 1.182413 0.000215 1881 666.041871 -0.048144 1.180896 0.000215 1882 666.163795 -0.048351 1.179095 0.000214 1883 666.237686 -0.048012 1.178303 0.000214 1884 666.261512 0.047733 1.175924 0.000214 1885 666.302643 0.047706 1.174999 0.000214 1886 666.306198 0.050392 1.174009 0.000213 1887 666.329828 0.047653 1.172244 0.000213 1888 666.368134 -0.050874 1.170573 0.000213 1889 666.500161 -0.047374 1.170730 0.000213 1890 666.500948 0.064356 1.167919 0.000212 1891 666.607758 0.047240 1.168101 0.000212 1892 666.849158 -0.046878 1.165232 0.000212 1893 666.930524 0.046846 1.164286 0.000212 1894 666.986835 -0.048826 1.162874 0.000211 1895 667.028570 -0.048350 1.160666 0.000211 1896 667.066841 0.047359 1.158503 0.000211 1897 667.099405 -0.046939 1.158598 0.000211 1898 667.156135 -0.046777 1.157420 0.000210 1899 667.323449 0.046719 1.158874 0.000211 1900 667.324315 0.066778 1.155395 0.000210 1901 667.391935 -0.046490 1.154359 0.000210 1902 667.457111 0.046331 1.152137 0.000209 1903 667.480669 0.048073 1.150118 0.000209 1904 667.488387 -0.049036 1.148622 0.000209 1905 667.508630 0.048084 1.147018 0.000209 1906 667.528315 0.046760 1.147171 0.000209 1907 667.528898 0.058322 1.145166 0.000208 1908 667.532730 0.052921 1.143491 0.000208 1909 667.566005 0.046301 1.141183 0.000207 1910 667.714790 -0.046249 1.140474 0.000207 1911 667.809441 0.046131 1.138638 0.000207 1912 667.857791 0.046108 1.136392 0.000207 1913 667.880690 -0.046096 1.135540 0.000206 1914 667.883258 -0.048219 1.133459 0.000206 1915 667.901112 -0.045954 1.132193 0.000206 1916 668.077601 0.045829 1.131507 0.000206 1917 668.113430 0.045776 1.128389 0.000205 1918 668.389706 0.046256 1.126476 0.000205 1919 668.398475 -0.045638 1.124458 0.000204 1920 668.426927 -0.047170 1.122559 0.000204 1921 668.662616 -0.045548 1.121960 0.000204 1922 668.746062 -0.045374 1.120095 0.000204 1923 668.868751 0.045775 1.118492 0.000203 1924 668.881100 -0.045324 1.117185 0.000203 1925 668.891198 0.045516 1.117268 0.000203 1926 668.894170 0.045350 1.114067 0.000203 1927 669.002166 0.045414 1.112804 0.000202 1928 669.079043 -0.045291 1.111945 0.000202 1929 669.079464 -0.045205 1.109784 0.000202 1930 669.298114 0.045191 1.108004 0.000201 1931 669.396371 0.045385 1.106534 0.000201 1932 669.420495 -0.046887 1.104501 0.000201 1933 669.549530 0.045323 1.102165 0.000200 1934 669.706465 0.045145 1.100693 0.000200 1935 669.768635 -0.045008 1.099447 0.000200 1936 670.002999 -0.044883 1.097976 0.000200 1937 670.034379 0.045297 1.097110 0.000199 1938 670.037268 0.051611 1.094874 0.000199 1939 670.161574 -0.044749 1.092221 0.000199 1940 670.170022 -0.045450 1.091803 0.000199 1941 670.170497 -0.051344 1.089518 0.000198 1942 670.293206 0.044599 1.086239 0.000197 1943 670.660355 -0.044567 1.083806 0.000197 1944 671.024330 0.044337 1.087313 0.000198 1945 671.025422 -0.079488 1.081594 0.000197 1946 671.228549 -0.044282 1.080072 0.000196 1947 671.350626 -0.044675 1.077558 0.000196 1948 671.395850 -0.044201 1.075741 0.000196 1949 671.398920 0.047880 1.073489 0.000195 1950 671.437078 0.044193 1.071081 0.000195 1951 671.690093 0.043976 1.071617 0.000195 1952 671.690754 -0.057400 1.068286 0.000194 1953 671.846003 -0.043915 1.065271 0.000194 1954 671.956740 -0.043912 1.062297 0.000193 1955 672.019132 -0.043831 1.060232 0.000193 1956 672.082247 0.043826 1.060008 0.000193 1957 672.087160 0.047089 1.058508 0.000192 1958 672.153979 -0.044199 1.056944 0.000192 1959 672.348308 -0.043721 1.056473 0.000192 1960 672.352659 0.051456 1.054445 0.000192 1961 672.402877 0.044216 1.053709 0.000192 1962 672.480350 0.044179 1.051496 0.000191 1963 672.574323 -0.043630 1.049853 0.000191 1964 672.682912 0.043597 1.048146 0.000191 1965 672.685618 0.044988 1.047096 0.000190 1966 672.704165 0.045828 1.047939 0.000191 1967 672.704627 0.053057 1.045564 0.000190 1968 672.806736 -0.043365 1.045558 0.000190 1969 672.806929 0.044029 1.043787 0.000190 1970 672.931652 0.044323 1.044236 0.000190 1971 673.091069 -0.043195 1.042864 0.000190 1972 673.101161 -0.043155 1.041197 0.000189 1973 673.141298 -0.043039 1.040031 0.000189 1974 673.145817 0.045029 1.037990 0.000189 1975 673.207769 0.042809 1.037295 0.000189 1976 673.232258 0.047230 1.035407 0.000188 1977 673.281052 -0.043858 1.035191 0.000188 1978 673.299342 -0.043112 1.033386 0.000188 1979 673.346309 -0.043874 1.032004 0.000188 1980 673.519526 -0.042471 1.031411 0.000188 1981 673.617191 -0.042462 1.028528 0.000187 1982 673.624273 0.042402 1.027404 0.000187 1983 673.652613 -0.042568 1.026407 0.000187 1984 673.702695 0.042611 1.023939 0.000186 1985 673.749126 0.042347 1.022201 0.000186 1986 673.888429 0.042195 1.020119 0.000185 1987 673.958131 0.042184 1.018975 0.000185 1988 674.059997 -0.041905 1.016957 0.000185 1989 674.060324 0.041821 1.015153 0.000185 1990 674.082450 0.041734 1.014545 0.000184 1991 674.110597 -0.042948 1.012678 0.000184 1992 674.113169 -0.042937 1.012285 0.000184 1993 674.113396 -0.045562 1.010323 0.000184 1994 674.168262 -0.041725 1.009404 0.000184 1995 674.192588 -0.043080 1.007914 0.000183 1996 674.200055 0.042534 1.007970 0.000183 1997 674.414688 0.041671 1.007038 0.000183 1998 674.450144 0.041531 1.004276 0.000183 1999 674.494770 -0.041456 1.002399 0.000182 2000 674.556462 -0.041308 1.001046 0.000182 2001 674.559050 0.041427 0.999481 0.000182 2002 674.614559 0.041273 0.996881 0.000181 2003 674.750747 0.041167 0.996032 0.000181 2004 674.755007 -0.043815 0.994238 0.000181 2005 674.911320 0.041018 0.992891 0.000181 2006 674.992790 0.040957 0.990967 0.000180 2007 675.101033 0.040942 0.988648 0.000180 2008 675.216031 0.041872 0.987974 0.000180 2009 675.216437 -0.040630 0.986347 0.000179 2010 675.359495 0.040545 0.984683 0.000179 2011 675.467974 -0.040441 0.983065 0.000179 2012 675.568025 -0.040426 0.982577 0.000179 2013 675.603820 -0.041109 0.981577 0.000178 2014 675.693326 0.040717 0.980604 0.000178 2015 675.750025 0.040673 0.978467 0.000178 2016 675.751778 0.042700 0.976705 0.000178 2017 675.792423 0.040311 0.974439 0.000177 2018 675.865323 0.040178 0.972867 0.000177 2019 675.899348 -0.040083 0.971312 0.000177 2020 676.022513 -0.039867 0.970252 0.000176 2021 676.023624 -0.046046 0.967502 0.000176 2022 676.035778 -0.040875 0.966202 0.000176 2023 676.037874 0.043001 0.965525 0.000176 2024 676.099835 -0.040609 0.963319 0.000175 2025 676.133726 -0.039801 0.961742 0.000175 2026 676.257141 -0.039798 0.960741 0.000175 2027 676.286566 -0.039682 0.959242 0.000174 2028 676.343884 0.039670 0.956961 0.000174 2029 676.401216 0.039693 0.954747 0.000174 2030 676.493290 -0.039663 0.954463 0.000174 2031 676.654855 -0.039638 0.953742 0.000173 2032 676.787937 -0.039490 0.950607 0.000173 2033 677.039423 -0.039482 0.948588 0.000172 2034 677.103699 0.039445 0.950783 0.000173 2035 677.104386 0.060280 0.947383 0.000172 2036 677.230632 0.039445 0.946065 0.000172 2037 677.271467 -0.039258 0.945601 0.000172 2038 677.282231 0.040472 0.943960 0.000172 2039 677.321177 0.039544 0.942244 0.000171 2040 677.436486 0.039087 0.942427 0.000171 2041 677.436994 0.047757 0.939970 0.000171 2042 677.525368 -0.039074 0.938976 0.000171 2043 677.539362 -0.040754 0.938669 0.000171 2044 677.566004 0.039023 0.937207 0.000170 2045 677.614897 -0.039015 0.935693 0.000170 2046 677.707951 -0.038926 0.934467 0.000170 2047 677.848422 -0.038850 0.933504 0.000170 2048 677.863034 0.040090 0.931517 0.000169 2049 677.947566 -0.039723 0.929754 0.000169 2050 678.006364 -0.039644 0.928169 0.000169 2051 678.075056 -0.038814 0.926829 0.000169 2052 678.204316 0.038695 0.924939 0.000168 2053 678.284506 -0.038635 0.923405 0.000168 2054 678.295600 -0.038966 0.921252 0.000168 2055 678.331184 -0.038551 0.919934 0.000167 2056 678.369504 -0.038781 0.920063 0.000167 2057 678.371035 0.040854 0.918070 0.000167 2058 678.436401 -0.038285 0.916097 0.000167 2059 678.445944 -0.038228 0.914816 0.000166 2060 678.611860 -0.038181 0.913731 0.000166 2061 678.636369 -0.037949 0.912818 0.000166 2062 678.684740 -0.037925 0.910919 0.000166 2063 678.703281 -0.037753 0.910134 0.000165 2064 678.754594 0.037733 0.908457 0.000165 2065 678.809459 0.037711 0.906966 0.000165 2066 679.056284 -0.037423 0.905660 0.000165 2067 679.084454 0.037330 0.904538 0.000164 2068 679.146514 0.037286 0.903031 0.000164 2069 679.148255 -0.037268 0.901688 0.000164 2070 679.240132 -0.037218 0.902840 0.000164 2071 679.240570 0.056312 0.899346 0.000164 2072 679.408010 -0.037020 0.897607 0.000163 2073 679.475378 0.036981 0.898349 0.000163 2074 679.475680 0.051865 0.895408 0.000163 2075 679.506527 -0.036974 0.893805 0.000163 2076 679.541506 -0.036942 0.892729 0.000162 2077 679.567574 0.036887 0.891412 0.000162 2078 679.661092 0.036849 0.890307 0.000162 2079 679.811748 -0.036657 0.887587 0.000161 2080 679.916225 -0.036655 0.885799 0.000161 2081 679.991359 0.036550 0.884673 0.000161 2082 680.053087 0.036480 0.883900 0.000161 2083 680.104057 0.037198 0.882779 0.000161 2084 680.109283 -0.037534 0.881898 0.000160 2085 680.157243 -0.036774 0.880982 0.000160 2086 680.169629 -0.037992 0.880172 0.000160 2087 680.247724 0.036466 0.879411 0.000160 2088 680.247988 -0.040158 0.877769 0.000160 2089 680.333550 -0.036436 0.878214 0.000160 2090 680.333710 0.045153 0.876008 0.000159 2091 680.392685 0.036423 0.875683 0.000159 2092 680.393370 0.046295 0.873851 0.000159 2093 680.461703 -0.036412 0.873819 0.000159 2094 680.462063 -0.042887 0.871937 0.000159 2095 680.508438 -0.036143 0.870434 0.000158 2096 680.609237 0.036109 0.868812 0.000158 2097 680.611973 -0.037701 0.867469 0.000158 2098 680.618922 -0.037013 0.865122 0.000157 2099 680.639644 0.036126 0.863087 0.000157 2100 680.724625 0.036615 0.861061 0.000157 2101 680.818584 0.036100 0.864093 0.000157 2102 680.819098 -0.066036 0.859343 0.000156 2103 680.920027 0.036038 0.857791 0.000156 2104 680.939618 0.035984 0.856845 0.000156 2105 680.963079 0.035893 0.855025 0.000155 2106 681.057758 -0.036483 0.853341 0.000155 2107 681.084845 0.035678 0.851834 0.000155 2108 681.154935 -0.035641 0.850639 0.000155 2109 681.189660 0.035752 0.849958 0.000155 2110 681.454026 0.035593 0.850609 0.000155 2111 681.454264 -0.044584 0.848066 0.000154 2112 681.618829 -0.035559 0.846300 0.000154 2113 681.731562 0.035378 0.844650 0.000154 2114 681.818861 0.035192 0.843811 0.000153 2115 681.819081 -0.035958 0.842157 0.000153 2116 681.992439 -0.035169 0.841180 0.000153 2117 681.994989 -0.035130 0.839995 0.000153 2118 682.102141 0.034837 0.838507 0.000152 2119 682.286546 0.034759 0.837236 0.000152 2120 682.522811 0.034790 0.835733 0.000152 2121 682.547197 -0.034747 0.834686 0.000152 2122 682.560187 -0.035587 0.833410 0.000152 2123 682.571494 0.034608 0.832343 0.000151 2124 682.596219 -0.034608 0.830882 0.000151 2125 682.612501 -0.035327 0.830247 0.000151 2126 682.612768 -0.034530 0.828789 0.000151 2127 682.648114 0.034522 0.827389 0.000150 2128 682.692686 -0.034483 0.825897 0.000150 2129 682.693063 -0.034446 0.824237 0.000150 2130 682.700479 -0.034315 0.822394 0.000150 2131 682.703894 -0.036460 0.821815 0.000149 2132 682.777676 0.034422 0.820196 0.000149 2133 682.810035 -0.034510 0.819082 0.000149 2134 682.862960 -0.034690 0.817872 0.000149 2135 682.885512 0.034599 0.816762 0.000149 2136 682.965329 -0.034779 0.815231 0.000148 2137 683.052537 0.034280 0.814997 0.000148 2138 683.137347 0.034258 0.813476 0.000148 2139 683.140419 0.034244 0.812079 0.000148 2140 683.210587 -0.034135 0.809517 0.000147 2141 683.252673 0.033862 0.808904 0.000147 2142 683.296382 -0.033697 0.807999 0.000147 2143 683.350354 -0.033508 0.807842 0.000147 2144 683.350663 -0.037139 0.805991 0.000147 2145 683.362668 -0.033477 0.804894 0.000146 2146 683.406411 -0.033449 0.803943 0.000146 2147 683.408965 0.034423 0.802863 0.000146 2148 683.411334 0.035853 0.802036 0.000146 2149 683.461078 0.034154 0.800340 0.000146 2150 683.461221 -0.033179 0.799111 0.000145 2151 683.583040 -0.033133 0.798118 0.000145 2152 683.596419 -0.033133 0.796700 0.000145 2153 683.630657 0.033126 0.795424 0.000145 2154 683.632533 -0.033125 0.794676 0.000144 2155 683.730821 0.033073 0.793029 0.000144 2156 683.740158 0.033047 0.791661 0.000144 2157 683.796327 -0.033038 0.790370 0.000144 2158 683.844473 0.033599 0.788995 0.000143 2159 683.846827 -0.033021 0.788838 0.000143 2160 683.846995 0.038422 0.787086 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6703 699.501171 0.000010 0.000227 0.000000 6704 699.501171 0.000010 0.000227 0.000000 6705 699.501171 0.000010 0.000226 0.000000 6706 699.501171 0.000010 0.000226 0.000000 6707 699.501171 -0.000011 0.000226 0.000000 6708 699.501171 -0.000011 0.000227 0.000000 6709 699.501171 0.000016 0.000226 0.000000 6710 699.501171 -0.000011 0.000226 0.000000 6711 699.501171 -0.000012 0.000225 0.000000 6712 699.501171 -0.000010 0.000225 0.000000 6713 699.501171 0.000010 0.000225 0.000000 6714 699.501171 -0.000011 0.000224 0.000000 6715 699.501171 0.000010 0.000224 0.000000 6716 699.501171 0.000010 0.000224 0.000000 6717 699.501171 0.000011 0.000224 0.000000 6718 699.501171 0.000010 0.000223 0.000000 6719 699.501171 -0.000010 0.000223 0.000000 6720 699.501171 0.000010 0.000223 0.000000 6721 699.501171 -0.000010 0.000223 0.000000 6722 699.501171 -0.000011 0.000222 0.000000 6723 699.501171 0.000011 0.000222 0.000000 6724 699.501172 -0.000010 0.000222 0.000000 6725 699.501172 -0.000010 0.000221 0.000000 6726 699.501172 -0.000010 0.000221 0.000000 6727 699.501172 -0.000010 0.000221 0.000000 6728 699.501172 -0.000010 0.000220 0.000000 6729 699.501172 0.000010 0.000220 0.000000 6730 699.501172 0.000010 0.000219 0.000000 6731 699.501172 0.000010 0.000219 0.000000 6732 699.501172 -0.000010 0.000218 0.000000 6733 699.501172 -0.000010 0.000219 0.000000 Number of molecular orbitals : 95 Number of pi orbitals : 25 Number of occupied pi orbitals : 3 Number of virtual pi orbitals : 22 Number of sigma orbitals : 70 Number of occupied sigma orbitals : 10 Number of virtual sigma orbitals : 55 All MOs before the localization Average : 13.0547459522; Median : 12.1418787799; Variance : 40.098486279; Standard deviation : 6.33233655762 All MOs after the localization Average : 3.68047546945; Median : 2.94273643863; Variance : 6.0779455849; Standard deviation : 2.46534897832 Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization = -- 1 -- -- 2 -- -- 3 -- -- 4 -- 1 0.0704648 0.0704648 0.0704657 0.0704657 2 4.58919 1.91037 0.0976529 0.0976522 3 4.58911 1.91076 0.0976522 0.0976529 4 1.91037 4.58911 0.0976686 0.0976679 5 1.91076 4.58919 0.0976679 0.0976686 6 6.24795 6.05252 2.07916 1.40549 7 9.70115 6.16728 2.22111 1.44726 8 10.6918 6.24795 2.2805 1.44727 9 12.9784 6.53504 1.84878 1.46791 10 12.8664 6.5928 2.07889 1.46793 11 10.8534 7.10208 2.23045 1.56958 12 9.85498 7.2358 2.23261 1.56962 13 9.28542 7.32873 1.85829 1.5961 14 6.16728 7.36701 2.28205 1.59613 15 7.59337 7.53437 1.85848 1.60989 16 7.2358 7.59337 4.14561 1.60992 17 8.20882 7.73379 6.11291 1.6125 18 9.16874 8.20882 6.11291 1.61278 19 8.27287 8.27287 8.57793 1.63106 20 7.53437 8.59031 3.52167 1.63107 21 6.53504 8.87226 5.59904 1.84878 22 6.05252 8.9191 8.40155 1.85137 23 7.36701 9.16874 3.47064 1.85139 24 7.32873 9.28542 8.57798 1.85829 25 9.57891 9.53624 2.28451 1.85848 26 13.6387 9.57891 3.4707 1.86933 27 7.73379 9.61964 4.9956 1.86933 28 14.5338 9.65484 3.5216 1.88371 29 13.9326 9.70115 2.28446 1.92597 30 12.1215 9.70782 3.31828 1.92604 31 7.10208 9.7815 4.99561 2.07889 32 9.53624 9.85498 3.2852 2.07916 33 11.1781 9.96894 3.31828 2.10371 34 12.1706 10.0306 3.28522 2.10371 35 10.031 10.031 8.40154 2.18524 36 9.65484 10.0706 1.85139 2.18527 37 9.70782 10.6679 1.85137 2.22111 38 8.9191 10.6918 1.86933 2.22336 39 6.5928 10.7518 1.88371 2.23045 40 12.9132 10.8534 1.86933 2.23261 41 10.0306 10.9955 4.4837 2.2805 42 8.59031 11.1781 8.95349 2.28205 43 9.61964 11.3783 6.54617 2.28446 44 10.6679 11.66 6.5178 2.28451 45 9.7815 11.7139 1.92597 2.32688 46 9.96894 11.998 6.51798 2.9243 47 12.3155 12.1215 7.78835 2.9243 48 11.998 12.1419 4.3502 2.94274 49 12.3083 12.1706 1.46793 2.94279 50 10.9955 12.2467 6.71483 2.95832 51 15.8155 12.3013 1.60992 2.95833 52 13.8179 12.3083 1.59613 2.97391 53 13.7472 12.3155 2.22336 2.97396 54 11.66 12.8464 4.34621 3.2852 55 8.87226 12.8664 6.54634 3.28522 56 12.2467 12.9132 2.94279 3.31828 57 16.9417 12.9784 6.62187 3.31828 58 10.0706 12.9823 1.40549 3.47064 59 11.3783 13.6387 2.97391 3.4707 60 11.7139 13.7472 1.46791 3.5216 61 15.2745 13.7586 8.95381 3.52167 62 14.5307 13.8179 6.62186 4.14561 63 10.7518 13.9326 1.5961 4.34621 64 12.9823 14.3034 2.10371 4.34625 65 12.3013 14.5307 2.9243 4.34985 66 12.1419 14.5338 7.78834 4.3502 67 14.3034 14.6152 1.60989 4.44426 68 13.7586 14.6646 2.94274 4.4837 69 17.2454 14.8578 2.9243 4.4838 70 15.6492 15.2415 1.92604 4.9956 71 15.2415 15.2745 1.56962 4.99561 72 18.0037 15.4864 4.44426 5.59904 73 14.8578 15.6492 4.34985 6.11291 74 14.6152 15.8155 2.32688 6.11291 75 15.9849 15.9849 1.6125 6.5178 76 18.353 16.9417 1.61278 6.51798 77 20.1052 17.2454 2.97396 6.54617 78 12.8464 17.7311 1.56958 6.54634 79 17.7311 17.9371 2.95832 6.62186 80 14.6646 18.0037 6.71471 6.62187 81 18.1319 18.1319 1.44727 6.71471 82 15.4864 18.353 1.63106 6.71483 83 19.7596 19.1531 4.4838 7.78834 84 19.1531 19.7596 2.95833 7.78835 85 17.9371 20.1052 1.63107 8.01798 86 24.1794 22.659 2.18524 8.04043 87 24.1968 24.0825 2.18527 8.04044 88 37.4868 24.1794 8.04044 8.08265 89 24.8439 24.1968 8.08267 8.08267 90 25.4572 24.8439 1.44726 8.40154 91 31.0796 25.4572 4.34625 8.40155 92 24.0825 25.954 8.04043 8.57793 93 29.552 29.552 8.08265 8.57798 94 25.954 31.0796 8.01798 8.95349 95 22.659 37.4868 2.10371 8.95381 Occupied orbitals : Number of molecular orbitals : 13 Occupied orbitals before localization Average : 9.29642757866; Median : 9.28542369835; Variance : 4.8816246651; Standard deviation : 2.2094398985 Occupied orbitals after localization Average : 2.87244295264; Median : 2.23044865058; Variance : 2.41087303673; Standard deviation : 1.55269863036 Core orbitals : Number of molecular orbitals : 5 Core orbitalses before localization : Average : 10.4971422673; Median : 10.6918317475; Variance : 7.62428821392; Standard deviation : 2.76121136712 Core orbitals after localization : Average : 2.10168894377; Median : 2.07915907014; Variance : 0.0278062942345; Standard deviation : 0.166752194092 Valence orbitals : Number of molecular orbitals : 8 Valence orbitals before localization : Average : 8.54598089826; Median : 8.68877768196; Variance : 2.338343221; Standard deviation : 1.52916422303 Valence rbitals after localization : Average : 3.35416420819; Median : 2.25733354451; Variance : 3.42749994408; Standard deviation : 1.85135084305 Virtual orbitals : Number of molecular orbitals : 82 Virtual orbitals before localization : Average : 13.6505769139; Median : 12.3118784336; Variance : 43.1844763138; Standard deviation : 6.57148965714 Virtual orbitals after localization : Average : 3.80857818553; Median : 2.9661198931; Variance : 6.57484997941; Standard deviation : 2.56414702765 + qp set_file pyrrole.localized + case $1 in + [[ -d pyrrole.localized ]] + ezfio set_file pyrrole.localized + case $1 in + shift + _ezfio_set_file pyrrole.localized + _require_first_argument pyrrole.localized + [[ -z pyrrole.localized ]] + return 0 + [[ ! -d pyrrole.localized ]] + export EZFIO_FILE=pyrrole.localized + EZFIO_FILE=pyrrole.localized + _ezfio_info 'Set file pyrrole.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 pyrrole.localized ]] + [[ ! -d pyrrole.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 pyrrole.localized ]] + [[ ! -d pyrrole.localized ]] + _require_first_argument determinants read_wf False + [[ -z determinants ]] + return 0 + _require_second_argument determinants read_wf False + [[ -z read_wf ]] + [[ -z False ]] + _ezfio_py set determinants read_wf + echo False + 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 pyrrole.localized ]] + [[ ! -d pyrrole.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 pyrrole.localized ]] + [[ ! -d pyrrole.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_$@' pyrrole.localized ++ qp_run fci pyrrole.localized 0.02 % in 1 seconds 50.00 % in 8 seconds 16.67 % in 8 seconds