8324 lines
370 KiB
Plaintext
8324 lines
370 KiB
Plaintext
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+ INPUT=pyrrole
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+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
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++ QP_ROOT=/NOT/FOUND
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++ case "$(ps -p $$ -ocomm=)" in
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+++ ps -p 14940 -ocomm=
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+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
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++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
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+++ cd /users/p18005/veril/tmpdir/qp2
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+++ pwd -P
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++ export QP_ROOT=/tmpdir/veril/qp2
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++ QP_ROOT=/tmpdir/veril/qp2
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++ WD=/users/p18005/veril/tmpdir/Ec/pyrrole/cc-pvdz
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++ cd /tmpdir/veril/qp2/etc
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++ for SCRIPT in '*.rc'
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++ source 00.qp_root.rc
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+++ export QP_ROOT=/tmpdir/veril/qp2
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+++ QP_ROOT=/tmpdir/veril/qp2
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++ for SCRIPT in '*.rc'
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++ source autocomplete.rc
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++++ ps -p 14940 -ocomm=
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+++ [[ slurm_script == \z\s\h ]]
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++ for SCRIPT in '*.rc'
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++ source configure.rc
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 14940 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ complete -F _configure_Complete configure
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++ for SCRIPT in '*.rc'
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++ source ezfio.rc
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+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 14940 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
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++ for SCRIPT in '*.rc'
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++ source irpf90.rc
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+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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+++ 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
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+++ 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
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+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 14940 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
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++ for SCRIPT in '*.rc'
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++ source libraries.rc
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+++ QP_LIB=
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++ for SCRIPT in '*.rc'
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++ source local.rc
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++ for SCRIPT in '*.rc'
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++ source ninja.rc
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+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
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+++ NINJA=/tmpdir/veril/qp2/bin/ninja
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++ for SCRIPT in '*.rc'
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++ source ocaml.rc
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+++ [[ -z /tmpdir/veril/qp2/external/opam ]]
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+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
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++ for SCRIPT in '*.rc'
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++ source paths.rc
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+++ QP_PYTHON=
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ezfio.rc
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++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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++++++ ps -p 14940 -ocomm=
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+++++ [[ slurm_script == \z\s\h ]]
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++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source irpf90.rc
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++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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++++ 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
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++++ 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
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++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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++++++ ps -p 14940 -ocomm=
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+++++ [[ slurm_script == \z\s\h ]]
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++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ninja.rc
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++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
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++++ NINJA=/tmpdir/veril/qp2/bin/ninja
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ocaml.rc
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++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
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++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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++++ 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
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++++ eval 'value_1=${PYTHONPATH}'
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+++++ 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:
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++++ [[ -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: ]]
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++++ 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:
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+++ 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
|
|||
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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425 182.106366 -0.008815 0.063695 0.000029
|
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|
240 244.968015 0.667540 8.618260 0.001567
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241 245.053056 0.644158 8.580756 0.001560
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242 245.114139 -0.618155 8.566968 0.001558
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243 246.108678 0.609810 8.585695 0.001561
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244 246.174467 0.736462 8.584552 0.001561
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245 246.734942 0.593444 8.546518 0.001554
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246 246.748985 -0.589721 8.487522 0.001543
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247 247.629702 0.571963 8.524990 0.001550
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248 248.158518 0.735845 8.424745 0.001532
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249 248.259348 0.681937 8.409466 0.001529
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250 248.538505 0.647948 8.368755 0.001522
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251 249.096445 -0.633605 8.377334 0.001523
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252 249.618351 -0.682468 8.368458 0.001522
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253 250.133160 -0.638207 8.336532 0.001516
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254 251.088483 -0.674287 8.436620 0.001534
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255 251.695229 -0.692130 8.430329 0.001533
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256 252.191843 0.653916 8.355301 0.001519
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257 252.552854 0.627970 8.369397 0.001522
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258 252.726263 0.573550 8.354440 0.001519
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259 252.952843 -0.574892 8.392830 0.001526
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260 253.226172 0.571756 8.403923 0.001528
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261 253.231918 0.739414 8.344919 0.001517
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262 253.259791 -0.570493 8.335682 0.001516
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263 253.425766 -0.704907 8.370456 0.001522
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264 253.690553 -0.699628 8.289740 0.001507
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265 254.020362 0.563431 8.301208 0.001509
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266 254.175332 -0.706869 8.290793 0.001507
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267 254.530816 -0.641123 8.323376 0.001513
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268 254.578486 -0.708405 8.289255 0.001507
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269 254.704046 -0.604811 8.282324 0.001506
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270 254.743136 -0.580500 8.234756 0.001497
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271 255.873649 -0.556742 8.320670 0.001513
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272 256.064677 0.716966 8.298160 0.001509
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273 256.510366 0.650664 8.377650 0.001523
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274 256.782866 -0.685517 8.372557 0.001522
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275 256.862161 0.645907 8.303090 0.001510
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276 257.117563 -0.637695 8.283687 0.001506
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277 257.143726 0.559545 8.259640 0.001502
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278 257.411676 0.558161 8.273553 0.001504
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279 257.680904 -0.750752 8.282986 0.001506
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280 257.812965 0.764054 8.275790 0.001505
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281 258.068493 -0.733783 8.259635 0.001502
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282 258.267385 0.610993 8.193656 0.001490
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283 259.496791 -0.537952 8.160103 0.001484
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284 259.714795 0.533553 8.169615 0.001485
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285 259.883651 -0.603312 8.160989 0.001484
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286 260.106977 -0.532807 8.209920 0.001493
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287 260.226269 0.746360 8.219885 0.001495
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288 260.610750 0.742173 8.190910 0.001489
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289 261.277925 -0.753939 8.182076 0.001488
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290 261.536043 -0.579190 8.165119 0.001485
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291 261.815079 0.698099 8.097659 0.001472
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292 262.422036 0.614845 8.097817 0.001472
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293 262.894967 0.699079 8.077944 0.001469
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294 263.194330 0.685303 7.992727 0.001453
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295 263.384750 0.577794 7.933275 0.001442
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296 263.865149 0.525097 7.915822 0.001439
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297 263.893283 0.522580 7.877626 0.001432
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298 264.045614 -0.517232 7.817103 0.001421
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299 264.300042 -0.516400 7.790938 0.001417
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300 266.112990 0.510447 7.972207 0.001449
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301 266.271344 0.675632 7.918399 0.001440
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302 266.415774 0.647521 7.870154 0.001431
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303 266.523292 0.581443 7.905280 0.001437
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304 266.652607 0.753967 7.821508 0.001422
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305 266.918958 -0.569610 7.815353 0.001421
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306 267.016125 0.745856 7.728767 0.001405
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307 267.448735 -0.536987 7.755882 0.001410
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308 267.726570 -0.508711 7.740472 0.001407
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309 268.494282 -0.545037 7.724625 0.001404
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310 268.834923 -0.630241 7.691303 0.001398
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311 269.093801 0.555458 7.739190 0.001407
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312 269.630857 -0.599436 7.760229 0.001411
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313 270.009897 0.726541 7.745851 0.001408
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314 270.285109 0.602873 7.768034 0.001412
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315 270.430363 0.644162 7.754751 0.001410
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316 270.693187 0.635215 7.732769 0.001406
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317 271.413578 -0.632716 7.795527 0.001417
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318 271.846834 -0.660503 7.755607 0.001410
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319 272.244052 0.588660 7.753260 0.001410
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320 272.400016 0.682819 7.722129 0.001404
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321 272.936055 -0.727968 7.624951 0.001386
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322 273.052631 0.551891 7.598783 0.001382
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323 274.054877 -0.547197 7.708041 0.001401
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324 274.452935 -0.705890 7.656434 0.001392
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325 274.898939 0.581020 7.621676 0.001386
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326 275.243146 0.546946 7.681215 0.001397
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327 275.912226 0.748021 7.656156 0.001392
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328 276.026573 0.711597 7.640971 0.001389
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329 276.098450 0.620822 7.681587 0.001397
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330 276.112611 0.766124 7.590803 0.001380
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331 276.171308 -0.607750 7.593291 0.001381
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332 276.219874 -0.581217 7.570241 0.001376
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333 276.591343 0.505793 7.630493 0.001387
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334 276.665262 0.752669 7.581951 0.001379
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335 276.696385 -0.499388 7.617401 0.001385
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336 277.085960 -0.601954 7.650517 0.001391
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337 277.156202 0.586324 7.668398 0.001394
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338 277.187619 0.771292 7.605371 0.001383
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339 277.370017 0.498382 7.599472 0.001382
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340 277.458611 0.497601 7.586955 0.001379
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341 277.499448 -0.497598 7.554055 0.001373
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342 277.658543 0.497155 7.542497 0.001371
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343 277.789298 0.494741 7.542410 0.001371
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344 277.823746 -0.667194 7.525668 0.001368
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345 278.495720 -0.625565 7.604596 0.001383
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346 278.610349 0.657947 7.551612 0.001373
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347 278.758414 -0.562582 7.621965 0.001386
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348 278.969563 0.784141 7.588493 0.001380
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349 279.234279 -0.762331 7.626516 0.001387
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350 279.457941 0.724077 7.549255 0.001373
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351 279.643099 0.680360 7.516108 0.001367
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352 280.074816 -0.646650 7.576722 0.001378
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353 280.188621 0.586515 7.579424 0.001378
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354 280.414903 -0.756329 7.591042 0.001380
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355 280.426423 0.689200 7.541283 0.001371
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356 280.448916 0.690532 7.523497 0.001368
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357 280.462034 -0.640943 7.470315 0.001358
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358 280.605478 -0.532524 7.513868 0.001366
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359 280.676280 0.701691 7.458949 0.001356
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360 280.826077 0.723296 7.549570 0.001373
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361 280.918206 -0.751134 7.540677 0.001371
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362 280.994237 -0.698492 7.500698 0.001364
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363 281.039762 0.585761 7.478951 0.001360
|
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364 281.814270 -0.570575 7.586596 0.001379
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365 282.798228 -0.773495 7.590717 0.001380
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366 283.185493 -0.765287 7.594066 0.001381
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367 283.643749 0.784945 7.588551 0.001380
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368 283.741249 -0.730509 7.510130 0.001365
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369 283.810310 -0.619035 7.469929 0.001358
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370 283.978494 -0.611565 7.417980 0.001349
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371 284.111781 -0.594919 7.358317 0.001338
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372 284.286432 0.556343 7.350630 0.001336
|
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373 284.521931 -0.608974 7.296559 0.001327
|
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374 284.658263 -0.616864 7.228662 0.001314
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375 284.707667 0.549780 7.193047 0.001308
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376 284.844292 -0.538882 7.142755 0.001299
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377 285.907018 0.526471 7.259697 0.001320
|
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378 286.120010 -0.696168 7.219184 0.001313
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379 286.317850 0.608298 7.240033 0.001316
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380 286.442193 -0.681198 7.196191 0.001308
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381 286.628857 -0.672183 7.191768 0.001308
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382 286.715991 0.693321 7.155732 0.001301
|
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383 286.790802 0.540586 7.195882 0.001308
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384 286.874583 -0.674961 7.204969 0.001310
|
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385 286.919139 0.571347 7.204313 0.001310
|
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386 287.028666 0.497985 7.110255 0.001293
|
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387 287.065367 -0.493561 7.096515 0.001290
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388 287.664666 -0.483978 7.120992 0.001295
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389 287.841149 -0.473477 7.138344 0.001298
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390 287.845777 -0.577024 7.094847 0.001290
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391 287.985579 -0.463614 7.127182 0.001296
|
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392 288.188538 0.520449 7.116928 0.001294
|
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393 288.439484 0.510415 7.177905 0.001305
|
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394 288.471548 0.765425 7.110874 0.001293
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395 288.770020 -0.494503 7.218215 0.001312
|
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396 288.833833 -0.692619 7.169209 0.001303
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397 288.873984 -0.591484 7.167252 0.001303
|
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398 289.246434 -0.567889 7.241418 0.001317
|
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399 289.398238 -0.714804 7.214641 0.001312
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400 289.434540 0.499318 7.190716 0.001307
|
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401 289.469805 0.480081 7.197532 0.001309
|
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402 289.718178 0.479656 7.299434 0.001327
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403 289.852571 0.588209 7.301043 0.001327
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404 289.907618 -0.680262 7.229366 0.001314
|
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405 289.995403 -0.571653 7.191276 0.001308
|
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406 290.259962 -0.549354 7.234046 0.001315
|
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407 290.376878 -0.535526 7.324770 0.001332
|
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408 290.416148 -0.755497 7.317691 0.001330
|
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409 290.689384 -0.721251 7.295901 0.001327
|
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410 290.814575 0.662487 7.297974 0.001327
|
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411 290.930563 0.625099 7.246302 0.001318
|
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412 291.178291 0.494938 7.239820 0.001316
|
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413 291.329939 -0.473430 7.221478 0.001313
|
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414 291.496682 0.511244 7.208096 0.001311
|
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415 291.804303 -0.463956 7.294331 0.001326
|
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416 291.816930 -0.666354 7.246127 0.001317
|
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417 291.920859 0.487574 7.216609 0.001312
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418 292.146604 0.463474 7.207614 0.001310
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419 292.274570 0.463342 7.191335 0.001308
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420 292.368234 -0.461355 7.176141 0.001305
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421 292.489703 0.460167 7.145951 0.001299
|
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422 292.573316 -0.459894 7.151525 0.001300
|
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423 292.636784 0.578892 7.082688 0.001288
|
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424 293.041674 -0.448904 7.126321 0.001296
|
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425 293.284460 -0.520371 7.153603 0.001301
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426 293.495362 -0.568985 7.168775 0.001303
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427 293.515124 -0.556439 7.103594 0.001292
|
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428 293.779556 0.529236 7.135553 0.001297
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429 293.869254 -0.681853 7.083348 0.001288
|
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430 294.054259 -0.639623 7.089650 0.001289
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431 294.181617 0.653167 7.051080 0.001282
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432 294.366483 0.460991 7.032820 0.001279
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433 294.469115 0.458923 7.035108 0.001279
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434 294.552032 -0.514864 7.025428 0.001277
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435 294.577636 -0.487865 7.015864 0.001276
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436 294.694724 -0.525029 7.110914 0.001293
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437 295.174742 -0.769769 7.123087 0.001295
|
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438 295.211375 -0.654246 7.079693 0.001287
|
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439 296.015345 -0.644976 7.159981 0.001302
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440 296.148748 0.563455 7.164995 0.001303
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441 296.203437 -0.645877 7.123742 0.001295
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442 296.374157 -0.668449 7.066689 0.001285
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443 296.607684 0.463536 7.082687 0.001288
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444 296.687887 -0.685309 7.056447 0.001283
|
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445 296.723611 0.525970 7.027498 0.001278
|
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446 297.160177 0.454263 7.077645 0.001287
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447 297.183437 -0.745888 7.009192 0.001274
|
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448 297.535458 -0.570410 7.037601 0.001280
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449 297.585399 0.553645 6.992528 0.001271
|
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450 297.764945 0.485009 6.960619 0.001266
|
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451 298.219632 -0.549450 6.920912 0.001258
|
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452 298.388735 0.516643 6.894763 0.001254
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453 298.479479 0.453288 6.874671 0.001250
|
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454 298.524927 -0.436497 6.855222 0.001246
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455 298.764398 0.429612 6.858646 0.001247
|
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456 298.921755 -0.505886 6.831747 0.001242
|
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457 298.927986 -0.422827 6.819333 0.001240
|
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458 298.952082 -0.496485 6.780332 0.001233
|
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459 299.396373 0.434471 6.823505 0.001241
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460 299.407699 0.703351 6.827823 0.001241
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461 299.458648 0.772597 6.726658 0.001223
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462 299.728147 0.414908 6.705852 0.001219
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463 299.840731 -0.411018 6.654018 0.001210
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464 299.999581 -0.410576 6.652977 0.001210
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465 300.067738 -0.405979 6.642237 0.001208
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466 300.222609 0.400133 6.622637 0.001204
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467 300.391180 0.432180 6.620287 0.001204
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468 300.753461 -0.410082 6.615438 0.001203
|
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469 301.746122 0.398762 6.650475 0.001209
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470 301.789176 -0.672798 6.610181 0.001202
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471 301.885879 0.397258 6.578197 0.001196
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472 301.995136 0.396297 6.540168 0.001189
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473 302.585766 -0.373648 6.614703 0.001203
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474 302.715060 -0.778021 6.520051 0.001185
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475 303.024858 -0.413013 6.484462 0.001179
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476 303.056962 0.403893 6.513824 0.001184
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477 303.089283 -0.427177 6.514892 0.001185
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478 303.256226 0.429203 6.587622 0.001198
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479 303.403388 0.665382 6.624544 0.001204
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480 303.457289 0.637536 6.600955 0.001200
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481 303.468077 0.563297 6.558831 0.001193
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482 304.889133 0.438596 6.526155 0.001187
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483 305.049138 0.454199 6.543669 0.001190
|
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484 305.063773 0.451156 6.528361 0.001187
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485 305.269502 0.425581 6.515747 0.001185
|
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486 305.346386 -0.399823 6.551436 0.001191
|
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487 305.430081 -0.660805 6.492760 0.001181
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488 305.658033 0.442676 6.468833 0.001176
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489 305.953179 0.440939 6.476710 0.001178
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490 306.386306 0.496097 6.509462 0.001184
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491 306.438038 -0.624272 6.471813 0.001177
|
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492 306.534702 -0.542433 6.447693 0.001172
|
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493 306.623898 0.463131 6.425519 0.001168
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494 307.217819 0.397073 6.448550 0.001172
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495 307.443814 0.481990 6.469810 0.001176
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496 307.748361 -0.525360 6.498718 0.001182
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497 307.789606 0.611440 6.472341 0.001177
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498 308.403712 0.461939 6.449139 0.001173
|
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499 308.460882 -0.427245 6.421823 0.001168
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500 308.863582 0.420378 6.383917 0.001161
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|
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|
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|||
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|||
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|
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|||
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730 397.857638 -0.233303 4.812985 0.000875
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731 397.887623 0.292579 4.800121 0.000873
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734 400.681416 0.228196 4.795408 0.000872
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736 400.999623 -0.235493 4.790268 0.000871
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751 404.690570 -0.257742 4.664673 0.000848
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752 406.926360 0.255456 4.719349 0.000858
|
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|
753 406.962057 0.466236 4.684991 0.000852
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|
754 407.081178 0.332345 4.659243 0.000847
|
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|
755 408.088140 0.343521 4.636995 0.000843
|
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|
756 408.114256 0.249374 4.621252 0.000840
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|
757 409.804794 -0.245799 4.618091 0.000840
|
|||
|
758 409.913970 0.295952 4.602694 0.000837
|
|||
|
759 409.992823 -0.234606 4.613934 0.000839
|
|||
|
760 410.055058 -0.307647 4.613746 0.000839
|
|||
|
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|
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|
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|
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|
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|
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|||
|
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|
|||
|
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|
|||
|
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|
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|
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|
|||
|
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|
|||
|
1004 488.389595 0.201199 3.498237 0.000636
|
|||
|
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|
|||
|
1006 488.395680 -0.166882 3.471553 0.000631
|
|||
|
1007 488.409662 0.163305 3.464403 0.000630
|
|||
|
1008 488.682863 -0.162710 3.464680 0.000630
|
|||
|
1009 488.686294 0.191112 3.454435 0.000628
|
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|
1010 489.043521 -0.157936 3.448389 0.000627
|
|||
|
1011 489.275342 0.157683 3.447401 0.000627
|
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|
1012 489.284899 0.194500 3.438418 0.000625
|
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|
1013 489.503306 0.156602 3.435992 0.000625
|
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|
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|
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|
1015 489.787014 -0.164404 3.416865 0.000621
|
|||
|
1016 489.911976 -0.155387 3.417418 0.000621
|
|||
|
1017 492.082867 0.154926 3.420576 0.000622
|
|||
|
1018 492.462125 0.158604 3.425449 0.000623
|
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|
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1271 559.445644 -0.106293 2.554959 0.000465
|
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|||
|
1770 653.469956 -0.058386 1.383455 0.000252
|
|||
|
1771 653.783148 -0.055253 1.380562 0.000251
|
|||
|
1772 653.911330 -0.055121 1.379400 0.000251
|
|||
|
1773 654.065182 0.056023 1.377394 0.000250
|
|||
|
1774 654.554010 -0.055550 1.373661 0.000250
|
|||
|
1775 654.742917 -0.055011 1.373595 0.000250
|
|||
|
1776 654.743399 0.059344 1.371261 0.000249
|
|||
|
1777 654.807191 -0.054752 1.368395 0.000249
|
|||
|
1778 654.985310 0.054741 1.366980 0.000249
|
|||
|
1779 655.231467 -0.054667 1.373554 0.000250
|
|||
|
1780 655.232124 -0.080480 1.368816 0.000249
|
|||
|
1781 655.233065 -0.058273 1.365434 0.000248
|
|||
|
1782 655.592183 0.055945 1.364340 0.000248
|
|||
|
1783 655.702435 0.055402 1.360045 0.000247
|
|||
|
1784 655.729771 -0.057553 1.357667 0.000247
|
|||
|
1785 655.739736 -0.055326 1.355768 0.000247
|
|||
|
1786 655.781880 0.055107 1.354041 0.000246
|
|||
|
1787 655.984591 0.054690 1.351381 0.000246
|
|||
|
1788 656.157121 -0.054580 1.348399 0.000245
|
|||
|
1789 656.182916 -0.054278 1.346336 0.000245
|
|||
|
1790 656.244894 -0.054259 1.343879 0.000244
|
|||
|
1791 656.646635 0.054305 1.341369 0.000244
|
|||
|
1792 656.868615 0.054254 1.340232 0.000244
|
|||
|
1793 656.883833 -0.059273 1.336696 0.000243
|
|||
|
1794 656.990040 0.054399 1.337752 0.000243
|
|||
|
1795 656.990369 -0.074726 1.333545 0.000242
|
|||
|
1796 657.056751 -0.056524 1.332880 0.000242
|
|||
|
1797 657.075364 0.055950 1.329882 0.000242
|
|||
|
1798 657.401665 -0.054175 1.330462 0.000242
|
|||
|
1799 657.402349 -0.062564 1.327768 0.000241
|
|||
|
1800 657.513523 -0.053900 1.325659 0.000241
|
|||
|
1801 657.529502 0.053563 1.323890 0.000241
|
|||
|
1802 657.692124 0.054122 1.322143 0.000240
|
|||
|
1803 657.966884 0.053475 1.324217 0.000241
|
|||
|
1804 657.968215 -0.075266 1.320249 0.000240
|
|||
|
1805 658.006730 0.056398 1.318631 0.000240
|
|||
|
1806 658.095488 0.053614 1.316658 0.000239
|
|||
|
1807 658.323400 -0.053317 1.315548 0.000239
|
|||
|
1808 658.487775 0.053304 1.312894 0.000239
|
|||
|
1809 658.517823 -0.053197 1.311520 0.000238
|
|||
|
1810 658.522102 -0.060030 1.309947 0.000238
|
|||
|
1811 658.527798 -0.053107 1.308141 0.000238
|
|||
|
1812 658.652928 0.054344 1.305934 0.000237
|
|||
|
1813 658.768693 0.055599 1.305795 0.000237
|
|||
|
1814 658.814843 0.060345 1.304755 0.000237
|
|||
|
1815 658.815530 -0.071130 1.300754 0.000237
|
|||
|
1816 659.001235 0.053783 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
|
|||
|
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|||
|
6637 699.501171 0.000012 0.000250 0.000000
|
|||
|
6638 699.501171 0.000016 0.000249 0.000000
|
|||
|
6639 699.501171 -0.000012 0.000249 0.000000
|
|||
|
6640 699.501171 -0.000011 0.000248 0.000000
|
|||
|
6641 699.501171 0.000011 0.000248 0.000000
|
|||
|
6642 699.501171 -0.000011 0.000248 0.000000
|
|||
|
6643 699.501171 -0.000012 0.000248 0.000000
|
|||
|
6644 699.501171 0.000012 0.000247 0.000000
|
|||
|
6645 699.501171 -0.000011 0.000247 0.000000
|
|||
|
6646 699.501171 -0.000011 0.000246 0.000000
|
|||
|
6647 699.501171 -0.000012 0.000246 0.000000
|
|||
|
6648 699.501171 0.000012 0.000245 0.000000
|
|||
|
6649 699.501171 0.000011 0.000245 0.000000
|
|||
|
6650 699.501171 0.000012 0.000246 0.000000
|
|||
|
6651 699.501171 -0.000018 0.000244 0.000000
|
|||
|
6652 699.501171 0.000011 0.000244 0.000000
|
|||
|
6653 699.501171 0.000011 0.000244 0.000000
|
|||
|
6654 699.501171 0.000011 0.000243 0.000000
|
|||
|
6655 699.501171 0.000011 0.000243 0.000000
|
|||
|
6656 699.501171 0.000011 0.000242 0.000000
|
|||
|
6657 699.501171 -0.000011 0.000242 0.000000
|
|||
|
6658 699.501171 0.000011 0.000241 0.000000
|
|||
|
6659 699.501171 -0.000011 0.000241 0.000000
|
|||
|
6660 699.501171 0.000011 0.000241 0.000000
|
|||
|
6661 699.501171 0.000011 0.000240 0.000000
|
|||
|
6662 699.501171 0.000011 0.000240 0.000000
|
|||
|
6663 699.501171 0.000011 0.000240 0.000000
|
|||
|
6664 699.501171 -0.000011 0.000239 0.000000
|
|||
|
6665 699.501171 0.000011 0.000239 0.000000
|
|||
|
6666 699.501171 0.000011 0.000238 0.000000
|
|||
|
6667 699.501171 0.000011 0.000238 0.000000
|
|||
|
6668 699.501171 0.000011 0.000237 0.000000
|
|||
|
6669 699.501171 0.000011 0.000237 0.000000
|
|||
|
6670 699.501171 -0.000012 0.000237 0.000000
|
|||
|
6671 699.501171 0.000011 0.000236 0.000000
|
|||
|
6672 699.501171 0.000011 0.000236 0.000000
|
|||
|
6673 699.501171 0.000011 0.000235 0.000000
|
|||
|
6674 699.501171 -0.000011 0.000235 0.000000
|
|||
|
6675 699.501171 0.000011 0.000235 0.000000
|
|||
|
6676 699.501171 -0.000011 0.000235 0.000000
|
|||
|
6677 699.501171 -0.000011 0.000234 0.000000
|
|||
|
6678 699.501171 0.000011 0.000234 0.000000
|
|||
|
6679 699.501171 0.000011 0.000234 0.000000
|
|||
|
6680 699.501171 -0.000011 0.000233 0.000000
|
|||
|
6681 699.501171 0.000011 0.000232 0.000000
|
|||
|
6682 699.501171 0.000011 0.000232 0.000000
|
|||
|
6683 699.501171 -0.000011 0.000232 0.000000
|
|||
|
6684 699.501171 -0.000011 0.000231 0.000000
|
|||
|
6685 699.501171 -0.000011 0.000231 0.000000
|
|||
|
6686 699.501171 -0.000011 0.000231 0.000000
|
|||
|
6687 699.501171 -0.000016 0.000231 0.000000
|
|||
|
6688 699.501171 0.000012 0.000232 0.000000
|
|||
|
6689 699.501171 -0.000019 0.000231 0.000000
|
|||
|
6690 699.501171 0.000013 0.000232 0.000000
|
|||
|
6691 699.501171 0.000020 0.000230 0.000000
|
|||
|
6692 699.501171 -0.000011 0.000231 0.000000
|
|||
|
6693 699.501171 -0.000011 0.000230 0.000000
|
|||
|
6694 699.501171 -0.000010 0.000230 0.000000
|
|||
|
6695 699.501171 0.000010 0.000230 0.000000
|
|||
|
6696 699.501171 -0.000010 0.000229 0.000000
|
|||
|
6697 699.501171 0.000011 0.000229 0.000000
|
|||
|
6698 699.501171 0.000011 0.000229 0.000000
|
|||
|
6699 699.501171 -0.000011 0.000228 0.000000
|
|||
|
6700 699.501171 0.000010 0.000228 0.000000
|
|||
|
6701 699.501171 0.000010 0.000227 0.000000
|
|||
|
6702 699.501171 -0.000011 0.000227 0.000000
|
|||
|
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
|
|||
|
|