+ INPUT=pyrimidine + source /users/p18005/veril/tmpdir/qp2/quantum_package.rc ++ QP_ROOT=/NOT/FOUND ++ case "$(ps -p $$ -ocomm=)" in +++ ps -p 62560 -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/pyrimidine/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 62560 -ocomm= +++ [[ slurm_script == \z\s\h ]] ++ for SCRIPT in '*.rc' ++ source configure.rc +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 62560 -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 62560 -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 62560 -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 62560 -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 62560 -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 62560 -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 62560 -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/pyrimidine/cc-pvdz ++ [[ -z /tmpdir/veril/qp2 ]] + set -e + ./localize.sh pyrimidine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrimidine 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: [1,2,3,4,5,6,] Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,] Virtual: [22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,] Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,] Pi occ: [19,20,21,] Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,40,44,45,47,49,51,52,57,58,60,61,62,63,64,65,66,67,70,71,72,73,76,77,78,79,82,83,87,88,89,91,92,93,94,95,96,97,98,99,100,101,102,103,104,] Pi vir: [22,23,24,39,41,42,43,46,48,50,53,54,55,56,59,68,69,74,75,80,81,84,85,86,90,] 0 28.956935 0.784615 1.109929 0.001682 1 39.188715 0.784609 0.026579 0.000040 2 39.191268 -0.013627 0.018305 0.000028 3 39.193424 -0.012521 0.004639 0.000007 4 39.193674 -0.002170 0.003479 0.000005 5 39.193742 -0.001291 0.002960 0.000004 6 39.193819 -0.001236 0.002389 0.000004 7 39.193836 -0.001150 0.001751 0.000003 8 39.193874 -0.001029 0.000973 0.000001 9 39.193884 0.000500 0.000669 0.000001 10 39.193885 -0.000358 0.000437 0.000001 11 39.193887 0.000204 0.000329 0.000000 12 39.193887 -0.000154 0.000247 0.000000 13 39.193887 0.000153 0.000119 0.000000 14 39.193888 -0.000084 0.000003 0.000000 15 39.193888 0.000001 0.000002 0.000000 0 5.234946 -0.785142 6.131247 0.004645 1 10.080507 0.785106 5.409808 0.004098 2 15.009367 0.783853 4.927596 0.003733 3 16.582467 0.783249 4.674926 0.003542 4 21.595764 -0.783162 4.778111 0.003620 5 26.429830 -0.773696 4.762295 0.003608 6 31.280061 0.771974 4.523864 0.003427 7 32.782240 0.768919 4.190621 0.003175 8 34.285806 0.768616 3.828563 0.002900 9 35.967238 -0.676732 3.749660 0.002841 10 37.651938 -0.674503 3.643317 0.002760 11 39.568665 -0.631846 3.777108 0.002861 12 41.151557 0.765734 3.813018 0.002889 13 41.721222 -0.711401 3.448142 0.002612 14 42.062028 -0.703590 3.205597 0.002428 15 45.942278 0.687268 3.058957 0.002317 16 47.923118 0.622221 2.844519 0.002155 17 48.707063 0.702904 2.687172 0.002036 18 54.904225 -0.555744 2.285866 0.001732 19 59.798066 0.432534 2.232658 0.001691 20 61.063039 -0.676986 2.075013 0.001572 21 61.867834 0.418349 2.009388 0.001522 22 62.527210 -0.404548 1.912596 0.001449 23 62.911207 0.374532 1.818818 0.001378 24 68.719000 0.357723 1.641408 0.001243 25 71.375071 -0.329715 1.559101 0.001181 26 76.582127 0.311547 1.458648 0.001105 27 78.623515 -0.288846 1.373036 0.001040 28 82.525018 -0.279772 1.294397 0.000981 29 85.225491 -0.249760 1.242302 0.000941 30 89.257241 -0.239465 1.191382 0.000903 31 90.600419 -0.223782 1.159971 0.000879 32 91.119720 0.237626 1.126314 0.000853 33 93.913902 -0.216614 1.086034 0.000823 34 94.942857 -0.201662 1.030283 0.000781 35 96.314559 -0.168678 0.992356 0.000752 36 96.607520 -0.168008 0.979999 0.000742 37 96.777311 0.169064 0.953719 0.000723 38 98.023682 0.162291 0.927087 0.000702 39 99.002577 -0.160497 0.889044 0.000674 40 99.546879 -0.154909 0.860548 0.000652 41 100.302970 -0.154547 0.828100 0.000627 42 100.969001 0.148261 0.801077 0.000607 43 102.260665 0.144254 0.776971 0.000589 44 102.757457 0.139971 0.743670 0.000563 45 103.526016 0.138077 0.715723 0.000542 46 104.206975 0.132310 0.694453 0.000526 47 104.299041 0.131402 0.667070 0.000505 48 104.623298 -0.119255 0.651045 0.000493 49 105.050390 0.118771 0.628987 0.000477 50 105.181091 -0.109240 0.608793 0.000461 51 105.478219 0.106864 0.597376 0.000453 52 105.598896 -0.107156 0.585035 0.000443 53 105.691109 0.099981 0.569604 0.000432 54 106.848637 0.100358 0.556976 0.000422 55 107.000263 -0.112961 0.532815 0.000404 56 107.041237 0.097395 0.517919 0.000392 57 107.103986 -0.098834 0.501852 0.000380 58 107.207578 0.100613 0.484055 0.000367 59 107.580345 0.095120 0.468037 0.000355 60 108.099016 -0.089369 0.452364 0.000343 61 108.362718 0.091671 0.433974 0.000329 62 108.551896 0.087774 0.416920 0.000316 63 108.798956 -0.080911 0.396380 0.000300 64 108.964627 -0.079648 0.380377 0.000288 65 109.027483 -0.076182 0.363120 0.000275 66 109.390299 -0.074285 0.346506 0.000263 67 109.548421 0.071211 0.331456 0.000251 68 109.727416 -0.071092 0.314212 0.000238 69 110.128785 0.065527 0.300598 0.000228 70 110.555603 0.064468 0.286658 0.000217 71 110.595947 0.061809 0.273624 0.000207 72 110.725665 -0.060318 0.259376 0.000196 73 110.761245 0.058460 0.247473 0.000187 74 110.773180 0.049688 0.238653 0.000181 75 110.941050 -0.048536 0.227626 0.000172 76 111.017891 -0.045361 0.220337 0.000167 77 111.040786 0.044516 0.211076 0.000160 78 111.051783 0.041842 0.198266 0.000150 79 111.188370 0.041271 0.189481 0.000144 80 111.279879 -0.040650 0.179173 0.000136 81 111.323531 0.039999 0.172834 0.000131 82 111.413802 -0.037244 0.162868 0.000123 83 111.418738 -0.031848 0.157329 0.000119 84 111.456165 0.031596 0.150605 0.000114 85 111.509335 -0.031052 0.144070 0.000109 86 111.519588 0.030179 0.138438 0.000105 87 111.530382 -0.031765 0.131036 0.000099 88 111.534045 0.027528 0.126178 0.000096 89 111.553065 -0.027330 0.120184 0.000091 90 111.600928 -0.026218 0.114256 0.000087 91 111.621536 0.025074 0.108634 0.000082 92 111.627954 0.023497 0.102914 0.000078 93 111.668489 0.022512 0.098235 0.000074 94 111.673173 0.021833 0.093295 0.000071 95 111.687066 0.020531 0.088749 0.000067 96 111.708293 -0.019224 0.084314 0.000064 97 111.717821 -0.019165 0.079335 0.000060 98 111.726169 0.018150 0.075615 0.000057 99 111.745425 0.016313 0.071740 0.000054 100 111.770752 0.015539 0.068308 0.000052 101 111.772279 -0.015285 0.065822 0.000050 102 111.778121 -0.014774 0.062142 0.000047 103 111.792908 0.014564 0.058510 0.000044 104 111.800173 -0.014150 0.055128 0.000042 105 111.805368 0.013053 0.052059 0.000039 106 111.810709 0.012919 0.048615 0.000037 107 111.818551 -0.011663 0.045852 0.000035 108 111.824321 -0.011467 0.043071 0.000033 109 111.834238 -0.010578 0.040491 0.000031 110 111.834770 0.010442 0.038102 0.000029 111 111.843524 0.009937 0.035421 0.000027 112 111.843836 -0.008055 0.033921 0.000026 113 111.844568 0.008020 0.031991 0.000024 114 111.851765 0.007698 0.030078 0.000023 115 111.854025 -0.007327 0.028212 0.000021 116 111.855154 0.006604 0.026528 0.000020 117 111.855437 -0.006594 0.025084 0.000019 118 111.855821 0.005951 0.023595 0.000018 119 111.856650 0.005438 0.022244 0.000017 120 111.856789 0.005360 0.021028 0.000016 121 111.858573 -0.005110 0.019754 0.000015 122 111.859292 0.004844 0.018639 0.000014 123 111.860766 -0.004641 0.017415 0.000013 124 111.861575 0.004386 0.016318 0.000012 125 111.861732 -0.003699 0.015461 0.000012 126 111.862170 -0.003478 0.014741 0.000011 127 111.862868 0.003270 0.013965 0.000011 128 111.862966 0.003028 0.013348 0.000010 129 111.863068 0.003095 0.012570 0.000010 130 111.863333 0.002828 0.011901 0.000009 131 111.863545 0.002750 0.011265 0.000009 132 111.863613 -0.002498 0.010664 0.000008 133 111.863802 -0.002436 0.010156 0.000008 134 111.864013 -0.002193 0.009670 0.000007 135 111.864131 -0.002094 0.009259 0.000007 136 111.864166 0.001811 0.008886 0.000007 137 111.864370 0.001725 0.008551 0.000006 138 111.864384 -0.001705 0.008304 0.000006 139 111.864487 -0.001683 0.007928 0.000006 140 111.864682 -0.001649 0.007583 0.000006 141 111.864942 0.001644 0.007236 0.000005 142 111.865044 -0.001641 0.006826 0.000005 143 111.865072 0.001616 0.006405 0.000005 144 111.865227 0.001506 0.006071 0.000005 145 111.865310 -0.001483 0.005693 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1.359903 0.000213 1804 734.055379 0.054146 1.359872 0.000213 1805 734.055555 -0.057501 1.357158 0.000213 1806 734.141083 -0.050763 1.356440 0.000213 1807 734.150862 0.052710 1.355394 0.000212 1808 734.242681 -0.052461 1.353346 0.000212 1809 734.443595 -0.051180 1.350940 0.000212 1810 734.561689 0.050980 1.349559 0.000212 1811 734.703511 -0.050636 1.348150 0.000211 1812 734.993911 -0.050577 1.344960 0.000211 1813 735.088494 -0.050569 1.343638 0.000211 1814 735.093494 -0.050483 1.342136 0.000210 1815 735.155935 0.050472 1.338913 0.000210 1816 735.200933 -0.050264 1.336639 0.000210 1817 735.245014 0.050190 1.334238 0.000209 1818 735.458393 -0.050018 1.333800 0.000209 1819 735.620175 0.050013 1.331815 0.000209 1820 735.683342 0.050518 1.330607 0.000209 1821 735.689407 -0.050193 1.329151 0.000208 1822 735.966651 -0.049661 1.325671 0.000208 1823 736.053847 0.049614 1.324133 0.000208 1824 736.054071 -0.058595 1.321540 0.000207 1825 736.280741 0.049770 1.319236 0.000207 1826 736.288084 -0.049604 1.321256 0.000207 1827 736.289136 0.073390 1.316944 0.000206 1828 736.359115 -0.049568 1.314585 0.000206 1829 736.507723 0.049434 1.313022 0.000206 1830 737.253282 0.049424 1.313087 0.000206 1831 737.264122 0.049660 1.311880 0.000206 1832 737.275632 0.050338 1.309863 0.000205 1833 737.420819 -0.049319 1.310020 0.000205 1834 737.641499 0.049400 1.311446 0.000206 1835 737.642232 -0.053955 1.308992 0.000205 1836 737.642803 0.053619 1.306362 0.000205 1837 737.683126 0.049290 1.303996 0.000204 1838 737.702409 -0.049320 1.303035 0.000204 1839 737.860530 0.049231 1.301749 0.000204 1840 737.965413 0.049108 1.299548 0.000204 1841 738.023305 -0.049268 1.298444 0.000204 1842 738.067341 0.049039 1.296786 0.000203 1843 738.144909 0.048981 1.294426 0.000203 1844 738.181768 -0.048964 1.293415 0.000203 1845 738.336763 -0.049583 1.290425 0.000202 1846 738.406205 -0.048675 1.288139 0.000202 1847 738.461920 0.050437 1.286652 0.000202 1848 738.485569 -0.049384 1.284270 0.000201 1849 738.507203 0.049223 1.282194 0.000201 1850 738.545035 0.048670 1.280967 0.000201 1851 738.706840 0.049403 1.279465 0.000201 1852 738.713513 0.050536 1.277517 0.000200 1853 738.715511 0.049331 1.275805 0.000200 1854 738.721248 -0.048685 1.274727 0.000200 1855 738.751377 0.048367 1.272462 0.000199 1856 738.797709 0.049677 1.270558 0.000199 1857 738.843312 0.048302 1.268528 0.000199 1858 738.881956 0.049685 1.268912 0.000199 1859 738.884374 0.048293 1.267314 0.000199 1860 739.008153 0.048454 1.265143 0.000198 1861 739.264110 -0.048139 1.269707 0.000199 1862 739.264730 -0.083731 1.264988 0.000198 1863 739.265112 0.047774 1.263157 0.000198 1864 739.522591 -0.047679 1.261521 0.000198 1865 739.626823 0.048388 1.259579 0.000197 1866 739.832339 -0.047645 1.258379 0.000197 1867 739.839115 -0.047540 1.259136 0.000197 1868 739.839980 -0.056758 1.256811 0.000197 1869 739.845642 0.047450 1.255459 0.000197 1870 739.961330 -0.048080 1.254463 0.000197 1871 739.964606 -0.048029 1.253125 0.000196 1872 739.983843 -0.047591 1.250769 0.000196 1873 740.095130 -0.047319 1.257814 0.000197 1874 740.096210 0.105472 1.248056 0.000196 1875 740.261459 -0.047794 1.247140 0.000195 1876 740.608294 -0.047426 1.249025 0.000196 1877 740.609020 -0.071473 1.245481 0.000195 1878 740.615223 0.046741 1.244770 0.000195 1879 740.774014 0.046710 1.243374 0.000195 1880 740.867097 -0.046708 1.241204 0.000195 1881 740.936519 -0.046690 1.239360 0.000194 1882 741.255465 -0.047436 1.238504 0.000194 1883 741.307841 0.047146 1.238450 0.000194 1884 741.381094 0.047677 1.237030 0.000194 1885 741.559330 0.046582 1.236190 0.000194 1886 741.559624 -0.052763 1.233883 0.000193 1887 741.684494 -0.047276 1.232572 0.000193 1888 741.688556 -0.046568 1.230803 0.000193 1889 741.761315 0.046477 1.227173 0.000192 1890 741.896522 -0.046465 1.227627 0.000192 1891 741.896815 0.056504 1.225171 0.000192 1892 742.098553 0.046366 1.223224 0.000192 1893 742.128982 0.049085 1.222199 0.000192 1894 742.261585 -0.046310 1.223699 0.000192 1895 742.262538 0.069432 1.220591 0.000191 1896 742.308382 -0.046201 1.219552 0.000191 1897 742.344278 -0.046945 1.218994 0.000191 1898 742.470373 -0.046086 1.218412 0.000191 1899 742.471178 -0.051561 1.215991 0.000191 1900 742.526095 0.047119 1.214739 0.000190 1901 742.568659 0.046317 1.213863 0.000190 1902 742.862940 -0.046001 1.212979 0.000190 1903 742.868888 0.045987 1.212274 0.000190 1904 743.246632 0.045855 1.216414 0.000191 1905 743.247145 0.075099 1.211015 0.000190 1906 743.479965 -0.045815 1.209025 0.000190 1907 743.604791 -0.045614 1.207725 0.000189 1908 743.675064 0.045559 1.206437 0.000189 1909 743.705035 0.046773 1.204625 0.000189 1910 743.737027 0.045362 1.202916 0.000189 1911 743.793020 -0.045296 1.200998 0.000188 1912 743.795124 -0.045169 1.199841 0.000188 1913 743.891415 0.045104 1.199144 0.000188 1914 744.115360 0.045014 1.197586 0.000188 1915 744.197130 0.045004 1.196454 0.000188 1916 744.470291 0.044790 1.194710 0.000187 1917 744.524300 0.044602 1.192408 0.000187 1918 744.782979 0.044546 1.190140 0.000187 1919 744.794894 -0.044516 1.188919 0.000186 1920 744.813046 0.044550 1.187340 0.000186 1921 744.865283 0.045214 1.186694 0.000186 1922 744.937201 0.045413 1.184780 0.000186 1923 744.982325 0.044632 1.183148 0.000185 1924 745.177816 0.044497 1.186087 0.000186 1925 745.178253 -0.076157 1.181070 0.000185 1926 745.339007 0.044435 1.178721 0.000185 1927 745.604976 -0.044393 1.176878 0.000184 1928 745.617132 0.044366 1.176232 0.000184 1929 745.617725 -0.044772 1.174805 0.000184 1930 745.619520 0.045547 1.173579 0.000184 1931 745.635372 -0.045007 1.174179 0.000184 1932 745.635597 0.054252 1.171218 0.000184 1933 745.707005 0.044841 1.177385 0.000185 1934 745.707629 0.089570 1.171429 0.000184 1935 745.713916 0.046463 1.177300 0.000185 1936 745.714882 0.085964 1.171494 0.000184 1937 745.724596 0.058220 1.189375 0.000186 1938 745.727059 -0.156182 1.169770 0.000183 1939 745.963304 0.051712 1.172507 0.000184 1940 745.963936 -0.074642 1.167147 0.000183 1941 746.021419 -0.045080 1.165004 0.000183 1942 746.165585 0.044603 1.165532 0.000183 1943 746.290006 0.044355 1.163553 0.000182 1944 746.305491 -0.045653 1.161995 0.000182 1945 746.306272 0.044817 1.160406 0.000182 1946 746.437124 -0.044755 1.158902 0.000182 1947 746.609852 0.044346 1.159076 0.000182 1948 746.610082 0.051461 1.156555 0.000181 1949 746.684512 0.043877 1.155282 0.000181 1950 746.704425 -0.047911 1.154079 0.000181 1951 746.766986 -0.043724 1.152924 0.000181 1952 746.776272 0.043845 1.151169 0.000180 1953 746.879007 0.043677 1.150411 0.000180 1954 746.887408 0.045321 1.148760 0.000180 1955 746.934007 -0.043903 1.147532 0.000180 1956 747.016680 0.043518 1.145711 0.000180 1957 747.031653 0.043498 1.143841 0.000179 1958 747.043660 -0.044701 1.142175 0.000179 1959 747.048610 0.044205 1.140962 0.000179 1960 747.067768 -0.043977 1.138887 0.000179 1961 747.084237 0.043638 1.137481 0.000178 1962 747.198518 -0.044258 1.135463 0.000178 1963 747.409581 0.043448 1.133419 0.000178 1964 747.447913 -0.043323 1.132329 0.000177 1965 747.590926 -0.043314 1.131039 0.000177 1966 747.940341 -0.043115 1.129990 0.000177 1967 748.051923 -0.042952 1.129382 0.000177 1968 748.054182 0.045809 1.127596 0.000177 1969 748.142671 0.043339 1.126008 0.000176 1970 748.196096 0.043409 1.125010 0.000176 1971 748.502597 0.042886 1.122613 0.000176 1972 748.620843 0.043038 1.121693 0.000176 1973 748.806321 0.044094 1.121095 0.000176 1974 748.995233 0.043107 1.119385 0.000175 1975 748.997525 -0.043522 1.118040 0.000175 1976 749.038128 -0.043468 1.116995 0.000175 1977 749.119606 0.042645 1.115012 0.000175 1978 749.219926 -0.042394 1.113365 0.000175 1979 749.319369 -0.042816 1.111944 0.000174 1980 749.336176 -0.042243 1.110347 0.000174 1981 749.405409 0.042187 1.108731 0.000174 1982 749.524272 0.042171 1.106248 0.000173 1983 749.698532 0.042166 1.104938 0.000173 1984 749.727401 -0.042119 1.103263 0.000173 1985 749.776344 0.042072 1.101966 0.000173 1986 749.888618 0.042070 1.100138 0.000172 1987 749.906036 -0.041956 1.098063 0.000172 1988 750.084148 -0.041866 1.096659 0.000172 1989 750.143748 0.041722 1.095816 0.000172 1990 750.149095 -0.041676 1.094523 0.000172 1991 750.386661 -0.041649 1.093220 0.000171 1992 750.446854 -0.041507 1.091817 0.000171 1993 750.494368 -0.041442 1.090568 0.000171 1994 750.530684 0.041390 1.090178 0.000171 1995 750.557894 -0.041793 1.088242 0.000171 1996 750.657307 -0.041622 1.087113 0.000170 1997 750.775945 0.041597 1.085540 0.000170 1998 750.957841 -0.041387 1.084140 0.000170 1999 751.014262 -0.041294 1.083489 0.000170 2000 751.077185 -0.041194 1.081451 0.000170 2001 751.489930 -0.041192 1.082960 0.000170 2002 751.490709 0.062554 1.079113 0.000169 2003 751.562432 -0.041176 1.078435 0.000169 2004 751.612836 -0.042280 1.076859 0.000169 2005 751.712599 0.043469 1.075327 0.000169 2006 751.789815 -0.041156 1.074155 0.000168 2007 751.871228 -0.041231 1.072948 0.000168 2008 751.925171 0.041152 1.071196 0.000168 2009 752.086894 -0.041137 1.070281 0.000168 2010 752.096095 0.045918 1.068551 0.000167 2011 752.120533 0.041102 1.067159 0.000167 2012 752.125038 0.041223 1.065420 0.000167 2013 752.394455 0.041010 1.063732 0.000167 2014 752.557803 0.040860 1.061394 0.000166 2015 752.640394 0.040846 1.058662 0.000166 2016 752.710163 0.040806 1.057325 0.000166 2017 752.723036 -0.040683 1.057116 0.000166 2018 752.730787 0.040872 1.054728 0.000165 2019 752.791209 0.041886 1.058271 0.000166 2020 752.791718 0.078144 1.052481 0.000165 2021 752.841721 -0.041036 1.052010 0.000165 2022 753.148705 -0.040505 1.049832 0.000165 2023 753.214133 0.040493 1.048874 0.000164 2024 753.360475 0.040373 1.046539 0.000164 2025 753.432747 0.041452 1.045482 0.000164 2026 753.595848 0.040475 1.044298 0.000164 2027 753.646364 0.040372 1.042261 0.000163 2028 753.689772 -0.040348 1.041226 0.000163 2029 753.823598 -0.040297 1.039148 0.000163 2030 753.984914 0.040538 1.038454 0.000163 2031 753.985082 -0.044226 1.036569 0.000162 2032 753.999824 -0.040553 1.035219 0.000162 2033 754.026422 -0.040848 1.033319 0.000162 2034 754.068195 0.040338 1.031033 0.000162 2035 754.235542 -0.040290 1.030795 0.000162 2036 754.322973 -0.040156 1.029119 0.000161 2037 754.531748 -0.039872 1.027849 0.000161 2038 754.605588 -0.039848 1.026064 0.000161 2039 754.733178 0.039784 1.025004 0.000161 2040 754.929491 0.039598 1.025983 0.000161 2041 754.930167 0.056259 1.022866 0.000160 2042 754.959695 0.039324 1.020883 0.000160 2043 755.060230 -0.039513 1.020080 0.000160 2044 755.080884 -0.039293 1.019079 0.000160 2045 755.204927 0.039817 1.017146 0.000159 2046 755.280048 -0.039550 1.016092 0.000159 2047 755.328108 0.039199 1.014386 0.000159 2048 755.439509 -0.039082 1.021270 0.000160 2049 755.440347 0.097411 1.012027 0.000159 2050 755.557048 -0.039702 1.010875 0.000158 2051 755.582673 -0.038984 1.009570 0.000158 2052 755.586776 0.038922 1.010551 0.000158 2053 755.587011 0.041864 1.008977 0.000158 2054 755.646388 0.039526 1.007835 0.000158 2055 755.658481 -0.038877 1.006313 0.000158 2056 755.783218 -0.039845 1.004674 0.000157 2057 755.876799 -0.038958 1.002909 0.000157 2058 755.917137 -0.038784 1.001517 0.000157 2059 755.930535 0.038767 1.000516 0.000157 2060 756.142053 -0.038721 0.999678 0.000157 2061 756.201704 0.038701 0.998674 0.000157 2062 756.206426 -0.039526 0.996635 0.000156 2063 756.323074 0.038608 0.994766 0.000156 2064 756.417373 -0.038566 0.993355 0.000156 2065 756.450562 0.038562 0.991960 0.000155 2066 756.491597 0.038487 0.989459 0.000155 2067 756.529861 -0.038337 0.988058 0.000155 2068 756.592072 -0.038230 0.987122 0.000155 2069 756.661661 -0.038051 0.985992 0.000155 2070 756.732294 -0.037913 0.984200 0.000154 2071 756.807177 -0.037886 0.982130 0.000154 2072 756.871146 -0.037863 0.982196 0.000154 2073 756.885762 -0.039109 0.982605 0.000154 2074 756.886389 -0.053216 0.979631 0.000154 2075 756.907993 0.038699 0.979909 0.000154 2076 756.910264 0.037828 0.978686 0.000153 2077 756.912356 -0.039618 0.977210 0.000153 2078 757.146862 0.038047 0.976464 0.000153 2079 757.158362 0.037543 0.975513 0.000153 2080 757.183161 0.037528 0.973977 0.000153 2081 757.263500 -0.037419 0.974641 0.000153 2082 757.263962 -0.054505 0.971377 0.000152 2083 757.305843 -0.037396 0.970270 0.000152 2084 757.306259 0.038272 0.969006 0.000152 2085 757.368103 -0.037310 0.967381 0.000152 2086 757.556637 0.037184 0.965132 0.000151 2087 757.575058 0.036997 0.963289 0.000151 2088 757.659702 0.036954 0.961903 0.000151 2089 757.878520 0.036935 0.961043 0.000151 2090 757.974187 0.036836 0.959584 0.000150 2091 758.045546 -0.036812 0.958063 0.000150 2092 758.144143 0.038523 0.957078 0.000150 2093 758.152393 0.037237 0.955999 0.000150 2094 758.153278 -0.038791 0.953846 0.000150 2095 758.283251 0.037183 0.954020 0.000150 2096 758.284545 -0.044253 0.951060 0.000149 2097 758.307781 0.037308 0.949404 0.000149 2098 758.311434 -0.036585 0.949360 0.000149 2099 758.369488 0.036468 0.947747 0.000149 2100 758.375309 -0.037553 0.947818 0.000149 2101 758.455898 0.037753 0.947181 0.000148 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0.000250 0.000000 7401 782.185885 0.000011 0.000249 0.000000 7402 782.185885 0.000011 0.000249 0.000000 7403 782.185885 -0.000011 0.000248 0.000000 7404 782.185885 -0.000011 0.000248 0.000000 7405 782.185885 0.000011 0.000248 0.000000 7406 782.185885 0.000011 0.000247 0.000000 7407 782.185885 0.000011 0.000247 0.000000 7408 782.185885 0.000011 0.000247 0.000000 7409 782.185885 0.000011 0.000247 0.000000 7410 782.185885 -0.000011 0.000246 0.000000 7411 782.185885 -0.000011 0.000246 0.000000 7412 782.185885 0.000011 0.000245 0.000000 7413 782.185885 -0.000011 0.000245 0.000000 7414 782.185885 -0.000012 0.000245 0.000000 7415 782.185885 -0.000012 0.000245 0.000000 7416 782.185885 -0.000011 0.000245 0.000000 7417 782.185885 0.000011 0.000245 0.000000 7418 782.185885 0.000011 0.000244 0.000000 7419 782.185885 0.000011 0.000244 0.000000 7420 782.185885 0.000011 0.000244 0.000000 7421 782.185885 0.000011 0.000243 0.000000 7422 782.185885 -0.000011 0.000243 0.000000 7423 782.185885 -0.000011 0.000243 0.000000 7424 782.185885 -0.000011 0.000242 0.000000 7425 782.185885 0.000011 0.000242 0.000000 7426 782.185885 0.000011 0.000242 0.000000 7427 782.185885 -0.000011 0.000242 0.000000 7428 782.185885 -0.000011 0.000241 0.000000 7429 782.185885 -0.000011 0.000241 0.000000 7430 782.185885 -0.000011 0.000241 0.000000 7431 782.185885 -0.000011 0.000240 0.000000 7432 782.185885 -0.000011 0.000240 0.000000 7433 782.185885 0.000011 0.000240 0.000000 7434 782.185885 0.000014 0.000239 0.000000 7435 782.185885 -0.000011 0.000240 0.000000 7436 782.185885 0.000019 0.000239 0.000000 7437 782.185885 -0.000011 0.000239 0.000000 7438 782.185885 -0.000011 0.000238 0.000000 7439 782.185885 -0.000010 0.000238 0.000000 7440 782.185885 0.000010 0.000237 0.000000 7441 782.185885 -0.000010 0.000237 0.000000 7442 782.185885 -0.000010 0.000237 0.000000 7443 782.185885 -0.000010 0.000236 0.000000 7444 782.185885 0.000011 0.000236 0.000000 7445 782.185885 0.000010 0.000236 0.000000 7446 782.185885 0.000010 0.000235 0.000000 7447 782.185885 -0.000010 0.000235 0.000000 7448 782.185885 -0.000010 0.000234 0.000000 7449 782.185885 -0.000010 0.000234 0.000000 7450 782.185885 -0.000010 0.000233 0.000000 7451 782.185885 -0.000010 0.000233 0.000000 7452 782.185885 -0.000010 0.000233 0.000000 7453 782.185885 -0.000010 0.000232 0.000000 7454 782.185885 0.000010 0.000232 0.000000 7455 782.185885 0.000010 0.000232 0.000000 7456 782.185885 -0.000010 0.000231 0.000000 Number of molecular orbitals : 104 Number of pi orbitals : 28 Number of occupied pi orbitals : 3 Number of virtual pi orbitals : 25 Number of sigma orbitals : 76 Number of occupied sigma orbitals : 12 Number of virtual sigma orbitals : 58 All MOs before the localization Average : 12.7890714421; Median : 12.2803413979; Variance : 30.8688973836; Standard deviation : 5.5559785262 All MOs after the localization Average : 3.64419686923; Median : 2.94062932355; Variance : 5.79842817152; Standard deviation : 2.40799256052 Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization = -- 1 -- -- 2 -- -- 3 -- -- 4 -- 1 5.18634 0.0976181 0.0724847 0.0683573 2 5.18643 0.0997869 0.0683573 0.0724847 3 0.0976181 5.08167 0.0968772 0.095685 4 5.08167 5.08269 0.095685 0.0968772 5 5.08269 5.18634 0.0995436 0.0985869 6 0.0997869 5.18643 0.0985869 0.0995436 7 7.72628 5.33708 2.13902 1.45733 8 9.66694 6.36655 2.16614 1.48094 9 10.3529 7.06034 2.02516 1.48094 10 13.2784 7.63973 2.02513 1.50078 11 14.5169 7.72628 2.1834 1.57585 12 11.9017 7.73656 1.76932 1.57585 13 15.535 7.96614 2.2569 1.60328 14 9.75675 8.53864 2.1834 1.60332 15 10.8325 8.74551 2.16614 1.61069 16 8.74551 8.93986 1.80865 1.61071 17 10.2824 8.96844 1.80864 1.6422 18 9.96247 9.01946 1.76932 1.6422 19 8.93986 9.17187 5.5093 1.76932 20 9.90751 9.19614 6.86165 1.76932 21 9.46399 9.25974 5.5093 1.80864 22 9.59455 9.27061 3.48554 1.80865 23 9.27061 9.28947 3.62587 1.82653 24 9.28947 9.46399 3.48554 1.82672 25 5.33708 9.59455 4.45139 1.82672 26 7.06034 9.66694 1.84306 1.84306 27 7.73656 9.75675 5.27909 2.02513 28 7.63973 9.85327 2.31555 2.02516 29 6.36655 9.90751 8.90666 2.10647 30 14.677 9.93972 2.28602 2.10649 31 10.4903 9.96247 3.25149 2.12072 32 12.7407 10.1104 8.77342 2.12078 33 11.816 10.2824 5.27907 2.12171 34 7.96614 10.3395 8.77343 2.12195 35 14.123 10.3529 3.62583 2.12744 36 13.8537 10.4113 1.82653 2.12748 37 12.7834 10.4301 3.52234 2.13902 38 11.7295 10.4903 8.51198 2.14761 39 9.17187 10.6556 4.45137 2.1479 40 9.25974 10.8325 2.286 2.15589 41 8.53864 10.8505 2.31557 2.1559 42 12.2757 10.9936 1.82672 2.16614 43 9.19614 11.1405 1.82672 2.16614 44 12.285 11.1911 4.19607 2.1834 45 11.3941 11.2383 3.52227 2.1834 46 11.2383 11.2731 3.25155 2.2569 47 11.1911 11.3941 8.48674 2.286 48 9.01946 11.7295 2.9381 2.28602 49 10.4301 11.816 4.46091 2.31555 50 10.4113 11.9017 2.96101 2.31557 51 9.85327 12.2707 1.48094 2.9381 52 10.1104 12.2757 1.48094 2.93811 53 12.4375 12.285 6.78853 2.94315 54 13.2213 12.4301 1.50078 2.94318 55 13.0079 12.4375 7.34264 2.9609 56 12.2707 12.4947 1.45733 2.96101 57 15.1161 12.5853 4.04244 2.97348 58 14.9137 12.6353 4.15722 2.97349 59 12.6353 12.7407 2.1559 3.25149 60 13.6293 12.7834 5.15483 3.25155 61 14.7716 12.9445 7.38509 3.48554 62 15.5726 13.0079 2.12748 3.48554 63 13.9708 13.08 4.04239 3.52227 64 9.93972 13.1749 5.15482 3.52234 65 13.1749 13.1868 4.15707 3.62583 66 13.3086 13.2119 2.1479 3.62587 67 12.5853 13.2213 8.05311 4.04239 68 10.9936 13.2784 7.07367 4.04244 69 13.08 13.3086 2.97349 4.15707 70 15.8367 13.3774 7.34269 4.15722 71 15.1514 13.6293 2.12195 4.19607 72 10.3395 13.8537 2.9609 4.23708 73 8.96844 13.9708 4.23708 4.45137 74 16.4956 13.9876 2.12078 4.45139 75 13.1868 14.0991 2.97348 4.46091 76 13.3774 14.123 2.94318 4.4612 77 12.4947 14.1931 2.14761 4.57016 78 12.9445 14.5169 2.93811 5.15482 79 14.1931 14.677 2.10647 5.15483 80 11.1405 14.7716 7.29453 5.27907 81 10.6556 14.9137 2.10649 5.27909 82 14.0991 15.1161 2.12072 5.5093 83 15.2561 15.1514 2.12744 5.5093 84 16.264 15.2561 7.0737 6.78834 85 12.4301 15.535 8.05267 6.78853 86 18.4223 15.5726 1.6422 6.86165 87 13.2119 15.8367 2.12171 7.07367 88 11.2731 16.0561 1.61071 7.0737 89 19.1701 16.264 1.60332 7.29429 90 13.9876 16.4956 4.4612 7.29453 91 18.5154 16.7555 1.6422 7.34264 92 10.8505 18.4223 1.60328 7.34269 93 19.1384 18.5154 8.03386 7.38509 94 16.7555 19.1384 1.57585 7.9062 95 20.4351 19.1701 7.29429 7.90622 96 25.6246 19.9068 6.78834 8.03386 97 16.0561 20.4351 2.15589 8.05267 98 24.0809 23.8824 4.57016 8.05311 99 28.4196 24.0809 1.57585 8.1281 100 19.9068 25.6246 1.61069 8.48674 101 32.7884 27.6448 7.90622 8.51198 102 27.6448 28.4196 2.94315 8.77342 103 23.8824 32.7884 8.1281 8.77343 104 33.984 33.984 7.9062 8.90666 Occupied orbitals : Number of molecular orbitals : 15 Occupied orbitals before localization Average : 10.7246073689; Median : 9.96246856898; Variance : 4.76852042161; Standard deviation : 2.18369421431 Occupied orbitals after localization Average : 2.81209831019; Median : 2.16614172541; Variance : 2.76872900708; Standard deviation : 1.66394982108 Core orbitals : Number of molecular orbitals : 6 Core orbitalses before localization : Average : 11.2405228245; Median : 11.1272935327; Variance : 6.18776099006; Standard deviation : 2.48752105319 Core orbitals after localization : Average : 2.051360763; Median : 2.08209120854; Variance : 0.0238434141109; Standard deviation : 0.154413128039 Valence orbitals : Number of molecular orbitals : 9 Valence orbitals before localization : Average : 10.3806637318; Median : 9.90751398072; Variance : 4.14484917241; Standard deviation : 2.03589026532 Valence rbitals after localization : Average : 3.31925667498; Median : 2.18339939702; Variance : 4.10697160894; Standard deviation : 2.02656645806 Virtual orbitals : Number of molecular orbitals : 89 Virtual orbitals before localization : Average : 13.1370148252; Median : 12.5852795145; Variance : 34.5230933723; Standard deviation : 5.87563557177 Virtual orbitals after localization : Average : 3.78443819941; Median : 2.97348487431; Variance : 6.20840518474; Standard deviation : 2.49166714967 + qp set_file pyrimidine.localized + case $1 in + [[ -d pyrimidine.localized ]] + ezfio set_file pyrimidine.localized + case $1 in + shift + _ezfio_set_file pyrimidine.localized + _require_first_argument pyrimidine.localized + [[ -z pyrimidine.localized ]] + return 0 + [[ ! -d pyrimidine.localized ]] + export EZFIO_FILE=pyrimidine.localized + EZFIO_FILE=pyrimidine.localized + _ezfio_info 'Set file pyrimidine.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 pyrimidine.localized ]] + [[ ! -d pyrimidine.localized ]] + _require_first_argument determinants n_states 1 + [[ -z determinants ]] + return 0 + _require_second_argument determinants n_states 1 + [[ -z n_states ]] + [[ -z 1 ]] + _ezfio_py set determinants n_states + echo 1 + 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 pyrimidine.localized ]] + [[ ! -d pyrimidine.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 pyrimidine.localized ]] + [[ ! -d pyrimidine.localized ]] + _require_first_argument determinants s2_eig False + [[ -z determinants ]] + return 0 + _require_second_argument determinants s2_eig False + [[ -z s2_eig ]] + [[ -z False ]] + _ezfio_py set determinants s2_eig + echo False + 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 pyrimidine.localized ]] + [[ ! -d pyrimidine.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_$@' pyrimidine.localized ++ qp_run fci pyrimidine.localized 0.02 % in 1 seconds 50.00 % in 9 seconds 16.67 % in 7 seconds 9.09 % in 8 seconds 4.76 % in 7 seconds 2.44 % in 6 seconds 1.23 % in 6 seconds 0.62 % in 7 seconds 0.31 % in 7 seconds 0.16 % in 7 seconds 0.08 % in 6 seconds 0.04 % in 7 seconds 0.02 % in 9 seconds 0.01 % in 8 seconds 10.45 % in 18 seconds 0.00 % in 7 seconds 4.58 % in 17 seconds