9841 lines
435 KiB
Plaintext
9841 lines
435 KiB
Plaintext
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+ INPUT=pyrimidine
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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 62560 -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/pyrimidine/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 62560 -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 62560 -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 62560 -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 62560 -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 62560 -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 62560 -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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|
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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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|||
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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:
|
|||
|
|
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
|
|||
|
|
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
|
|||
|
|
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
|
|||
|
|
++++ eval 'value_1=${PATH}'
|
|||
|
|
+++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
|||
|
|
++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
|
|||
|
|
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
|||
|
|
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
|||
|
|
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
|
|||
|
|
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
|
|||
|
|
++++ eval 'value_1=${LD_LIBRARY_PATH}'
|
|||
|
|
+++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
|
|||
|
|
++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
|
|||
|
|
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
|
|||
|
|
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
|
|||
|
|
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
|
|||
|
|
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
|
|||
|
|
++++ eval 'value_1=${LIBRARY_PATH}'
|
|||
|
|
+++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
|
|||
|
|
++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
|
|||
|
|
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
|
|||
|
|
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
|
|||
|
|
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
|
|||
|
|
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
|
|||
|
|
++++ eval 'value_1=${C_INCLUDE_PATH}'
|
|||
|
|
+++++ value_1=/tmpdir/veril/qp2/include:
|
|||
|
|
++++ [[ -z /tmpdir/veril/qp2/include: ]]
|
|||
|
|
++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
|
|||
|
|
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
|
|||
|
|
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
|
|||
|
|
++ for SCRIPT in '*.rc'
|
|||
|
|
++ source qp.rc
|
|||
|
|
++++ ps -p 62560 -ocomm=
|
|||
|
|
+++ [[ slurm_script == \z\s\h ]]
|
|||
|
|
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
|
|||
|
|
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
|
|||
|
|
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
|
|||
|
|
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
|
|||
|
|
++++++ ps -p 62560 -ocomm=
|
|||
|
|
+++++ [[ slurm_script == \z\s\h ]]
|
|||
|
|
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
|
|||
|
|
+++ complete -F _qp_Complete qp
|
|||
|
|
++ cd /users/p18005/veril/tmpdir/Ec/pyrimidine/cc-pvdz
|
|||
|
|
++ [[ -z /tmpdir/veril/qp2 ]]
|
|||
|
|
+ set -e
|
|||
|
|
+ ./localize.sh pyrimidine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrimidine
|
|||
|
|
|
|||
|
|
Orbital localization
|
|||
|
|
|
|||
|
|
Method : Boys_er
|
|||
|
|
Separation type : Sigma/pi
|
|||
|
|
Max number of iterations : 1000000
|
|||
|
|
cc : 1e-05
|
|||
|
|
epsilon : 1.
|
|||
|
|
charge : 0
|
|||
|
|
Rotation pre angle : 0.001
|
|||
|
|
|
|||
|
|
Criterion max_angle norm_angle average_angle
|
|||
|
|
|
|||
|
|
Orbital lists:
|
|||
|
|
Core: [1,2,3,4,5,6,]
|
|||
|
|
Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,]
|
|||
|
|
Virtual: [22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,]
|
|||
|
|
Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,]
|
|||
|
|
Pi occ: [19,20,21,]
|
|||
|
|
Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,40,44,45,47,49,51,52,57,58,60,61,62,63,64,65,66,67,70,71,72,73,76,77,78,79,82,83,87,88,89,91,92,93,94,95,96,97,98,99,100,101,102,103,104,]
|
|||
|
|
Pi vir: [22,23,24,39,41,42,43,46,48,50,53,54,55,56,59,68,69,74,75,80,81,84,85,86,90,]
|
|||
|
|
|
|||
|
|
0 28.956935 0.784615 1.109929 0.001682
|
|||
|
|
1 39.188715 0.784609 0.026579 0.000040
|
|||
|
|
2 39.191268 -0.013627 0.018305 0.000028
|
|||
|
|
3 39.193424 -0.012521 0.004639 0.000007
|
|||
|
|
4 39.193674 -0.002170 0.003479 0.000005
|
|||
|
|
5 39.193742 -0.001291 0.002960 0.000004
|
|||
|
|
6 39.193819 -0.001236 0.002389 0.000004
|
|||
|
|
7 39.193836 -0.001150 0.001751 0.000003
|
|||
|
|
8 39.193874 -0.001029 0.000973 0.000001
|
|||
|
|
9 39.193884 0.000500 0.000669 0.000001
|
|||
|
|
10 39.193885 -0.000358 0.000437 0.000001
|
|||
|
|
11 39.193887 0.000204 0.000329 0.000000
|
|||
|
|
12 39.193887 -0.000154 0.000247 0.000000
|
|||
|
|
13 39.193887 0.000153 0.000119 0.000000
|
|||
|
|
14 39.193888 -0.000084 0.000003 0.000000
|
|||
|
|
15 39.193888 0.000001 0.000002 0.000000
|
|||
|
|
0 5.234946 -0.785142 6.131247 0.004645
|
|||
|
|
1 10.080507 0.785106 5.409808 0.004098
|
|||
|
|
2 15.009367 0.783853 4.927596 0.003733
|
|||
|
|
3 16.582467 0.783249 4.674926 0.003542
|
|||
|
|
4 21.595764 -0.783162 4.778111 0.003620
|
|||
|
|
5 26.429830 -0.773696 4.762295 0.003608
|
|||
|
|
6 31.280061 0.771974 4.523864 0.003427
|
|||
|
|
7 32.782240 0.768919 4.190621 0.003175
|
|||
|
|
8 34.285806 0.768616 3.828563 0.002900
|
|||
|
|
9 35.967238 -0.676732 3.749660 0.002841
|
|||
|
|
10 37.651938 -0.674503 3.643317 0.002760
|
|||
|
|
11 39.568665 -0.631846 3.777108 0.002861
|
|||
|
|
12 41.151557 0.765734 3.813018 0.002889
|
|||
|
|
13 41.721222 -0.711401 3.448142 0.002612
|
|||
|
|
14 42.062028 -0.703590 3.205597 0.002428
|
|||
|
|
15 45.942278 0.687268 3.058957 0.002317
|
|||
|
|
16 47.923118 0.622221 2.844519 0.002155
|
|||
|
|
17 48.707063 0.702904 2.687172 0.002036
|
|||
|
|
18 54.904225 -0.555744 2.285866 0.001732
|
|||
|
|
19 59.798066 0.432534 2.232658 0.001691
|
|||
|
|
20 61.063039 -0.676986 2.075013 0.001572
|
|||
|
|
21 61.867834 0.418349 2.009388 0.001522
|
|||
|
|
22 62.527210 -0.404548 1.912596 0.001449
|
|||
|
|
23 62.911207 0.374532 1.818818 0.001378
|
|||
|
|
24 68.719000 0.357723 1.641408 0.001243
|
|||
|
|
25 71.375071 -0.329715 1.559101 0.001181
|
|||
|
|
26 76.582127 0.311547 1.458648 0.001105
|
|||
|
|
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|
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63 106.471279 -0.775719 4.830122 0.001756
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65 107.001313 -0.643287 4.795742 0.001744
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87 121.552570 -0.637456 4.217269 0.001534
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89 121.985489 0.561699 4.139940 0.001505
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90 123.605358 0.491313 4.219897 0.001535
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91 124.430783 -0.705549 4.355224 0.001584
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92 125.611479 0.739390 4.445884 0.001617
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93 125.846741 -0.695887 4.500451 0.001637
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94 126.157065 -0.691018 4.469867 0.001625
|
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95 126.321035 0.769476 4.335485 0.001577
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96 127.208052 -0.609690 4.220996 0.001535
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97 127.927937 -0.604174 4.203468 0.001529
|
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98 128.093270 0.605832 4.106763 0.001493
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99 129.615298 -0.564889 4.105243 0.001493
|
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100 129.647456 0.627593 4.051613 0.001473
|
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101 129.710757 0.552861 3.953831 0.001438
|
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102 131.796626 -0.625423 4.241238 0.001542
|
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103 131.813151 0.697886 4.044895 0.001471
|
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|
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104 132.410368 0.617919 4.033969 0.001467
|
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105 133.153805 0.715948 3.904501 0.001420
|
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106 136.809022 0.543845 3.848146 0.001399
|
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107 136.838642 -0.540057 3.849470 0.001400
|
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108 137.054241 0.488115 3.832282 0.001394
|
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109 137.594075 0.553359 3.951147 0.001437
|
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110 137.891737 -0.772323 3.834381 0.001394
|
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|
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111 137.950550 0.528781 3.818016 0.001388
|
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112 138.423705 0.712598 3.708714 0.001349
|
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113 139.141520 -0.500290 3.754174 0.001365
|
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114 139.238587 -0.501079 3.821448 0.001390
|
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115 139.313618 0.673286 3.727404 0.001355
|
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116 139.846812 0.486388 3.741878 0.001361
|
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117 140.160111 0.584692 3.725328 0.001355
|
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118 140.261499 0.472787 3.754775 0.001365
|
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119 140.441715 -0.618114 3.753902 0.001365
|
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|
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120 140.485503 -0.720604 3.646428 0.001326
|
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121 141.754951 -0.457640 3.643563 0.001325
|
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122 141.953658 -0.545122 3.569400 0.001298
|
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123 142.022100 0.444760 3.520731 0.001280
|
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124 142.067478 -0.455282 3.481723 0.001266
|
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125 143.709361 0.442435 3.457810 0.001257
|
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126 143.749879 0.474791 3.413165 0.001241
|
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127 144.792828 0.423421 3.572020 0.001299
|
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128 144.809795 -0.637525 3.507274 0.001275
|
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129 144.866686 0.585576 3.416349 0.001242
|
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130 145.116460 0.548017 3.289030 0.001196
|
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131 146.649502 -0.398796 3.365866 0.001224
|
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132 146.794951 0.722061 3.230234 0.001175
|
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133 147.324086 -0.388885 3.163533 0.001150
|
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134 151.045409 0.373516 3.183363 0.001158
|
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|
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135 151.121346 -0.428988 3.176704 0.001155
|
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136 151.565955 0.669954 3.137178 0.001141
|
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|
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137 151.897272 0.456579 3.107439 0.001130
|
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138 151.916389 0.416885 3.053930 0.001111
|
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|
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139 155.065426 -0.377571 3.200123 0.001164
|
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140 155.156985 0.721680 3.021033 0.001099
|
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|
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141 155.180356 0.453621 2.948052 0.001072
|
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|
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142 155.920671 0.368957 3.062768 0.001114
|
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|
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143 155.962522 -0.719767 2.907320 0.001057
|
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|
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144 156.044925 -0.355958 2.877379 0.001046
|
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|
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145 156.393385 0.348200 2.935307 0.001067
|
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|
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146 156.578890 -0.481928 2.879507 0.001047
|
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|
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147 156.629204 -0.395668 2.829400 0.001029
|
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|
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148 158.648869 -0.319663 2.929698 0.001065
|
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|
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149 158.723449 -0.523987 2.827375 0.001028
|
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|
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150 159.320994 -0.404438 2.969703 0.001080
|
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|
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151 159.366982 0.578336 2.871437 0.001044
|
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|
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152 159.646712 -0.373596 2.836586 0.001031
|
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153 159.740151 -0.439037 2.850900 0.001037
|
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154 159.832340 0.427062 2.786887 0.001013
|
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155 161.949397 0.317597 2.948287 0.001072
|
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|
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156 162.257283 -0.722691 2.933767 0.001067
|
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157 162.321404 -0.749981 2.729144 0.000992
|
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158 164.266047 0.315049 2.757370 0.001003
|
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159 164.351268 -0.502388 2.691054 0.000979
|
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160 167.203976 0.312514 2.645721 0.000962
|
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161 167.263480 0.307446 2.617377 0.000952
|
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162 167.918962 -0.303098 2.584558 0.000940
|
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163 168.279880 -0.318761 2.745227 0.000998
|
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164 168.343452 0.639756 2.616914 0.000952
|
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|
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165 168.387559 -0.365502 2.567732 0.000934
|
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166 168.712808 0.283788 2.537812 0.000923
|
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167 168.761726 0.278847 2.514906 0.000915
|
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|
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168 169.029076 0.271793 2.518338 0.000916
|
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|
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169 170.152767 0.271581 2.569127 0.000934
|
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|
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170 170.274562 0.388468 2.545955 0.000926
|
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171 170.296129 -0.338260 2.466854 0.000897
|
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172 170.615770 -0.303226 2.437720 0.000886
|
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173 170.624956 0.286118 2.401836 0.000873
|
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|
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174 171.309872 0.284596 2.494909 0.000907
|
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|
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175 171.336674 -0.564014 2.359174 0.000858
|
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176 172.016052 0.284139 2.421649 0.000881
|
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177 172.627780 0.372746 2.490141 0.000906
|
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|
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178 172.640545 -0.583017 2.352679 0.000856
|
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179 172.717760 -0.369283 2.342906 0.000852
|
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180 172.729308 0.365372 2.286587 0.000831
|
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|
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181 173.515906 0.330934 2.292948 0.000834
|
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|
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182 173.546011 -0.287008 2.286378 0.000831
|
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183 173.596749 -0.271325 2.243180 0.000816
|
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184 173.598288 0.269356 2.210284 0.000804
|
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|
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185 174.176457 -0.253343 2.218905 0.000807
|
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|
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186 174.989043 0.302562 2.393942 0.000871
|
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|
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187 175.046938 -0.606542 2.250768 0.000818
|
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|
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188 175.158305 -0.381643 2.212517 0.000805
|
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|
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189 175.177768 0.298791 2.173197 0.000790
|
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|
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190 175.852482 -0.256041 2.290649 0.000833
|
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191 175.871906 0.600736 2.136430 0.000777
|
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|
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192 176.538263 0.270953 2.120668 0.000771
|
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|
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193 176.564191 -0.249977 2.072176 0.000754
|
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|
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194 179.143929 -0.250773 2.078329 0.000756
|
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|
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195 180.354664 -0.244772 2.085696 0.000758
|
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|
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196 180.381924 -0.307204 2.050430 0.000746
|
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|
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197 180.413607 -0.247729 2.019847 0.000734
|
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|
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198 181.771318 -0.232074 2.020604 0.000735
|
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|
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199 181.791784 -0.297338 1.969653 0.000716
|
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|
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200 181.816098 -0.223768 1.947202 0.000708
|
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|
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201 182.295097 0.220084 1.950445 0.000709
|
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|
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202 182.297761 -0.271295 1.918954 0.000698
|
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|
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203 183.872998 -0.204450 1.893588 0.000689
|
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204 185.841010 0.196492 1.889412 0.000687
|
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|
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205 186.051147 -0.184771 1.860920 0.000677
|
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206 186.506748 0.182809 1.842501 0.000670
|
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|
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207 187.536563 -0.181993 1.836927 0.000668
|
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|
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208 187.551382 0.188172 1.812939 0.000659
|
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209 187.937183 0.184217 1.938386 0.000705
|
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|
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210 187.956453 -0.546670 1.780115 0.000647
|
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|
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211 188.248487 0.179990 1.774636 0.000645
|
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212 188.324435 0.179133 1.748536 0.000636
|
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|
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213 188.350812 0.175177 1.736285 0.000631
|
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|
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214 188.748653 -0.173933 1.732772 0.000630
|
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|
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215 189.593423 -0.204475 1.779753 0.000647
|
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|
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216 189.624591 0.259776 1.742278 0.000634
|
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|
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217 189.646964 0.206480 1.896212 0.000690
|
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|
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218 189.661923 -0.552851 1.739293 0.000632
|
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|
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219 189.693676 0.185036 1.723806 0.000627
|
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|
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220 190.770318 -0.166854 1.704324 0.000620
|
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|
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221 190.772603 0.195986 1.682229 0.000612
|
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|
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222 191.508449 0.159506 1.667901 0.000607
|
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|
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223 192.623647 0.154930 1.656484 0.000602
|
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|
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224 192.628739 0.188971 1.637164 0.000595
|
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|
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225 193.563234 0.165657 1.699355 0.000618
|
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|
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226 193.577470 -0.380115 1.611008 0.000586
|
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|
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227 194.273008 0.152665 1.696086 0.000617
|
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|
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228 194.277388 -0.401055 1.604697 0.000584
|
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|
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229 194.944231 -0.147523 1.583544 0.000576
|
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|
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230 195.064012 0.153955 1.583782 0.000576
|
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|
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231 195.069945 -0.168483 1.565599 0.000569
|
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|
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232 196.536116 0.147139 1.572583 0.000572
|
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|
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233 196.562458 0.213248 1.549628 0.000564
|
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|
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234 196.750333 0.146669 1.539514 0.000560
|
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|
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235 198.171928 -0.143070 1.532467 0.000557
|
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|
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236 198.174980 0.153596 1.518590 0.000552
|
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|
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237 198.289349 0.143056 1.508063 0.000548
|
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|
|
238 198.325028 -0.141742 1.493162 0.000543
|
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|
|
239 198.723461 -0.141445 1.519976 0.000553
|
|||
|
|
240 198.728672 -0.221330 1.482410 0.000539
|
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|
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241 199.337973 -0.136444 1.476957 0.000537
|
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|
|
242 199.362313 0.142020 1.457471 0.000530
|
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|
|
243 200.065312 -0.142303 1.447675 0.000526
|
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|
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244 200.073187 -0.141899 1.434556 0.000522
|
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|
|
245 200.319176 0.134719 1.427541 0.000519
|
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|
|
246 200.508359 -0.145096 1.408366 0.000512
|
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|
|
247 200.599516 -0.132378 1.391078 0.000506
|
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|
|
248 200.672052 0.124153 1.390816 0.000506
|
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|
|
249 200.673661 -0.123760 1.381674 0.000502
|
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|
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250 200.937396 0.123035 1.388553 0.000505
|
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|
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251 200.940137 -0.130637 1.385742 0.000504
|
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|
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252 200.942520 0.180859 1.361187 0.000495
|
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|
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253 201.110812 -0.126985 1.354634 0.000493
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93 293.932177 0.617682 9.417052 0.001476
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100 295.962909 -0.623986 9.179703 0.001439
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101 295.977326 -0.781955 9.125025 0.001430
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102 296.053144 -0.586266 9.130507 0.001431
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103 296.334269 0.636343 9.191131 0.001441
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104 296.626001 0.780485 9.132796 0.001431
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105 296.794176 0.661414 9.051502 0.001419
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107 300.787944 0.702524 8.986876 0.001409
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108 301.605830 -0.755814 9.008948 0.001412
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109 301.692357 0.745759 8.972036 0.001406
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111 302.717447 -0.762457 8.951721 0.001403
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112 303.175631 0.747169 8.946233 0.001402
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113 303.298816 0.671386 8.912183 0.001397
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114 303.603816 0.651699 8.951250 0.001403
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115 304.106171 0.708093 8.947353 0.001402
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116 304.151840 0.705816 8.900174 0.001395
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117 304.173583 -0.719005 8.878644 0.001392
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118 304.238058 0.634818 8.898524 0.001395
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119 304.496008 0.666769 8.893674 0.001394
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120 304.569781 -0.691566 8.837584 0.001385
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122 304.947740 0.618550 8.784755 0.001377
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123 305.098702 0.718602 8.775031 0.001375
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124 305.347605 -0.608838 8.853081 0.001388
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125 305.927061 0.638454 8.935469 0.001401
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126 306.283055 0.600004 8.917730 0.001398
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127 306.363858 0.594396 8.909963 0.001397
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128 306.450102 0.782763 8.878892 0.001392
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129 306.663918 -0.657935 8.778288 0.001376
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130 307.456499 0.588436 8.780646 0.001376
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131 307.733927 0.745506 8.739394 0.001370
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132 308.044143 0.689074 8.718859 0.001367
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133 308.201120 -0.680550 8.736161 0.001369
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134 312.707110 -0.573375 8.794319 0.001378
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135 312.978734 -0.668963 8.738915 0.001370
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136 313.243267 -0.607548 8.703194 0.001364
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137 313.359883 -0.571127 8.674701 0.001360
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138 313.466611 0.580342 8.651284 0.001356
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139 313.711344 -0.561571 8.630709 0.001353
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140 313.893147 -0.647330 8.608996 0.001349
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141 314.224519 0.607027 8.589034 0.001346
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142 314.456974 -0.649187 8.572016 0.001344
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143 314.752301 -0.639645 8.596238 0.001347
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144 315.297614 0.578148 8.600544 0.001348
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145 315.923462 -0.567149 8.567080 0.001343
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146 316.389482 -0.575208 8.551779 0.001340
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147 316.527906 0.630503 8.521860 0.001336
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148 316.802959 0.701399 8.506650 0.001333
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149 316.931573 -0.605918 8.442432 0.001323
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150 318.076412 0.557451 8.362172 0.001311
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151 319.494106 -0.557863 8.491911 0.001331
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152 319.886500 0.710726 8.403774 0.001317
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153 320.066500 -0.571804 8.425439 0.001321
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154 320.120100 -0.576275 8.445903 0.001324
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155 320.135822 0.679967 8.418364 0.001319
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156 320.221788 0.540609 8.384044 0.001314
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157 320.326564 -0.539996 8.366096 0.001311
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158 322.779071 -0.533823 8.430004 0.001321
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159 323.307710 -0.747738 8.382076 0.001314
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160 323.381571 -0.703165 8.343311 0.001308
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161 324.578829 -0.538142 8.420742 0.001320
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162 324.705806 0.723655 8.338179 0.001307
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163 324.757798 0.680199 8.275865 0.001297
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164 325.157464 0.536199 8.243588 0.001292
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165 325.792535 0.573737 8.204349 0.001286
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166 326.527783 -0.545582 8.210796 0.001287
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167 326.956974 -0.726934 8.169799 0.001281
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168 327.502733 -0.529569 8.138367 0.001276
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169 327.558070 0.524604 8.097000 0.001269
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170 327.799501 0.521877 8.053787 0.001262
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171 327.929195 -0.519801 8.094754 0.001269
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172 327.956000 -0.673559 8.103313 0.001270
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173 328.116807 -0.771095 8.102449 0.001270
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174 328.204310 0.713772 8.093040 0.001269
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175 328.352112 -0.634399 8.048991 0.001262
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176 328.587898 -0.532815 8.143587 0.001276
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177 328.676426 0.769669 8.064813 0.001264
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178 328.754264 0.719107 8.008060 0.001255
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179 328.838853 0.497769 8.028665 0.001258
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180 328.928562 0.621641 8.006307 0.001255
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181 329.022740 0.577607 7.954907 0.001247
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182 329.044949 0.549111 7.914795 0.001241
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183 330.198815 -0.490637 7.950015 0.001246
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184 330.679811 0.693102 7.921651 0.001242
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185 330.875502 -0.784917 7.891338 0.001237
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186 331.549776 -0.738063 7.968324 0.001249
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187 331.813788 -0.772904 7.866395 0.001233
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188 332.053006 -0.608864 7.882931 0.001236
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189 332.121291 0.614275 7.898495 0.001238
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190 332.129621 0.625802 7.873574 0.001234
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191 332.336116 0.597325 7.872271 0.001234
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192 332.365155 0.625279 7.798888 0.001222
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193 332.747426 -0.480483 7.793670 0.001222
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194 333.764136 -0.479073 7.838345 0.001229
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195 334.049722 0.662605 7.875519 0.001234
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196 334.075359 0.715501 7.832389 0.001228
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197 334.106659 -0.606460 7.816045 0.001225
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198 334.354902 -0.689438 7.842064 0.001229
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199 334.525821 -0.730814 7.834647 0.001228
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200 334.571424 -0.580999 7.793659 0.001222
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201 334.736808 -0.528254 7.780819 0.001220
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202 335.247027 0.535761 7.828593 0.001227
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203 335.272294 -0.754801 7.765708 0.001217
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204 335.425235 -0.545254 7.736324 0.001213
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205 335.695196 0.509679 7.703560 0.001207
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206 335.776899 0.495542 7.676698 0.001203
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207 337.079076 0.478781 7.856650 0.001231
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208 337.173695 0.728862 7.804565 0.001223
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209 337.444471 -0.752195 7.777022 0.001219
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210 338.390801 -0.590394 7.882076 0.001235
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211 338.682649 0.769206 7.825619 0.001227
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212 338.704918 0.636011 7.771333 0.001218
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213 338.751523 0.629089 7.693297 0.001206
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214 338.851791 0.588595 7.671215 0.001202
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215 339.353936 -0.549995 7.702645 0.001207
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216 339.390280 0.712063 7.700581 0.001207
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217 339.443009 0.680188 7.665803 0.001202
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218 340.080485 -0.544744 7.718960 0.001210
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219 340.236020 0.619172 7.695004 0.001206
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220 340.399018 0.607425 7.688506 0.001205
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221 341.135565 0.537985 7.730054 0.001212
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222 341.207139 -0.552773 7.719225 0.001210
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223 341.432474 -0.547795 7.736908 0.001213
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224 341.447399 0.672448 7.677603 0.001203
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225 341.481698 0.534492 7.629835 0.001196
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226 342.179254 0.476394 7.714406 0.001209
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227 342.320348 0.763016 7.646254 0.001198
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228 342.629555 0.510978 7.587688 0.001189
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229 342.857513 -0.474877 7.583896 0.001189
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230 342.881899 -0.568962 7.545950 0.001183
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231 343.438874 0.472310 7.535009 0.001181
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232 344.240189 0.466441 7.493335 0.001175
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233 344.524725 0.462925 7.514899 0.001178
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234 344.528574 -0.518979 7.493962 0.001175
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235 345.237893 -0.462265 7.512876 0.001178
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236 345.289301 0.446022 7.501249 0.001176
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237 345.600916 0.463080 7.503323 0.001176
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238 345.683924 -0.460427 7.599378 0.001191
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239 345.856624 0.783948 7.500120 0.001176
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240 345.901778 -0.595231 7.488977 0.001174
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241 346.025929 -0.575821 7.579081 0.001188
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242 346.073121 -0.783212 7.518599 0.001178
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243 346.359058 0.779762 7.472011 0.001171
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244 346.377065 -0.495513 7.433057 0.001165
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245 346.522525 -0.476514 7.387423 0.001158
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246 346.697461 -0.469616 7.361518 0.001154
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247 346.893700 -0.464518 7.364107 0.001154
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248 347.180116 -0.435438 7.374469 0.001156
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249 347.210543 0.496382 7.337691 0.001150
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250 347.674535 0.432043 7.349912 0.001152
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251 347.750993 0.614424 7.293216 0.001143
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252 347.831191 0.426476 7.260924 0.001138
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253 347.925894 0.419796 7.258019 0.001138
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254 347.954277 0.574126 7.208417 0.001130
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255 348.373828 -0.454046 7.220066 0.001132
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256 348.550546 0.407813 7.198740 0.001128
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257 348.789163 0.426096 7.193923 0.001128
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258 349.106832 0.402526 7.235753 0.001134
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259 349.129044 0.758317 7.155111 0.001121
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260 349.363527 -0.402208 7.196904 0.001128
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261 349.705650 -0.722097 7.190864 0.001127
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262 350.003136 0.652876 7.125479 0.001117
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263 350.390369 -0.454395 7.174090 0.001124
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264 350.477540 0.658724 7.123993 0.001117
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265 350.775205 0.406356 7.121490 0.001116
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266 351.204872 0.427864 7.122689 0.001116
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267 351.286794 -0.423211 7.163747 0.001123
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268 351.293891 -0.763794 7.077664 0.001109
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269 351.520600 -0.426373 7.098577 0.001113
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270 351.550961 0.561479 7.055539 0.001106
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271 351.683737 0.387942 7.044130 0.001104
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272 351.748248 0.426906 7.026660 0.001101
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273 351.901605 0.384023 7.085561 0.001111
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274 351.920330 -0.654847 7.046796 0.001105
|
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275 351.966627 -0.526223 6.999903 0.001097
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276 352.154951 -0.467282 7.020649 0.001100
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277 352.174539 -0.526672 6.990511 0.001096
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278 352.328234 -0.439429 6.958284 0.001091
|
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279 352.440555 0.431074 6.929725 0.001086
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280 352.695703 -0.381771 6.917078 0.001084
|
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281 353.261631 0.381730 6.882022 0.001079
|
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282 353.371722 -0.379880 6.889244 0.001080
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283 353.494475 -0.403172 6.899028 0.001081
|
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284 353.543400 0.519055 6.886265 0.001079
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285 353.558527 -0.398856 6.861410 0.001075
|
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286 353.574611 0.440336 6.875925 0.001078
|
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287 353.603969 0.583842 6.856435 0.001075
|
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288 353.926356 0.377999 6.864530 0.001076
|
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289 353.964102 0.564526 6.817899 0.001069
|
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290 354.748628 0.374487 6.821314 0.001069
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291 355.031077 -0.500416 6.830258 0.001071
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292 355.120905 -0.625602 6.792491 0.001065
|
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293 355.406127 0.373178 6.771545 0.001061
|
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294 355.422746 0.405267 6.755032 0.001059
|
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295 355.445165 -0.372039 6.815608 0.001068
|
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296 355.459705 -0.783502 6.725213 0.001054
|
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297 356.035480 -0.386454 6.749616 0.001058
|
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298 356.177325 0.432542 6.719186 0.001053
|
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299 356.890185 0.377256 6.770176 0.001061
|
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300 356.922042 0.470961 6.773571 0.001062
|
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301 357.080909 -0.661010 6.722826 0.001054
|
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302 357.119179 0.406567 6.685919 0.001048
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303 357.429400 -0.400820 6.727347 0.001054
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304 357.444127 0.556824 6.701004 0.001050
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305 358.408666 0.363657 6.680411 0.001047
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306 358.840930 0.361747 6.660614 0.001044
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307 359.757117 0.355435 6.729107 0.001055
|
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308 359.778787 -0.554281 6.680820 0.001047
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309 359.812321 0.497880 6.658406 0.001044
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310 359.983989 -0.444283 6.723661 0.001054
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311 359.996376 -0.580120 6.679540 0.001047
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312 360.057146 0.504067 6.700072 0.001050
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313 360.130801 0.596637 6.677414 0.001047
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314 360.258952 -0.382057 6.674698 0.001046
|
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315 360.376410 0.374428 6.687392 0.001048
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316 360.532730 0.499669 6.669726 0.001045
|
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317 360.573110 0.416699 6.655741 0.001043
|
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318 361.205889 -0.351877 6.785820 0.001064
|
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319 361.248323 0.627395 6.712869 0.001052
|
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320 361.742373 -0.559632 6.760899 0.001060
|
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321 361.805955 -0.583465 6.729617 0.001055
|
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322 362.216063 0.492029 6.792922 0.001065
|
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323 362.232994 -0.742889 6.698967 0.001050
|
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324 362.412521 -0.541141 6.642288 0.001041
|
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325 362.414267 -0.509572 6.596376 0.001034
|
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326 362.746386 -0.461761 6.584579 0.001032
|
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327 362.780158 -0.487753 6.553531 0.001027
|
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328 364.099796 0.386002 6.635573 0.001040
|
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329 364.562780 0.573664 6.624983 0.001038
|
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330 364.634834 -0.727075 6.554209 0.001027
|
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331 364.664095 -0.381216 6.562639 0.001029
|
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332 364.722493 0.433207 6.538325 0.001025
|
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333 364.793034 -0.362805 6.513429 0.001021
|
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334 364.834547 0.353397 6.514772 0.001021
|
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335 364.887125 -0.404875 6.507695 0.001020
|
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336 365.001138 -0.387452 6.502025 0.001019
|
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337 365.341007 0.350255 6.493170 0.001018
|
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338 365.494003 0.341152 6.501387 0.001019
|
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339 366.244286 0.397260 6.539820 0.001025
|
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340 366.315789 -0.387979 6.494058 0.001018
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341 366.446020 -0.376270 6.507599 0.001020
|
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342 366.489675 -0.439784 6.485506 0.001017
|
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343 366.554632 0.359582 6.471412 0.001014
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344 366.720284 0.354566 6.509121 0.001020
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345 366.729129 -0.450567 6.476283 0.001015
|
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346 366.961068 0.400882 6.479465 0.001016
|
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347 367.165296 -0.396515 6.534956 0.001024
|
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348 367.388612 0.633754 6.620790 0.001038
|
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349 367.443585 0.693687 6.584148 0.001032
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350 367.527582 -0.598777 6.557484 0.001028
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351 367.776104 -0.528701 6.568698 0.001030
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352 367.814132 0.734438 6.499229 0.001019
|
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353 368.024034 0.511837 6.531678 0.001024
|
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354 368.083015 0.505362 6.493148 0.001018
|
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355 368.226696 0.410186 6.492305 0.001018
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356 368.303637 -0.386916 6.474308 0.001015
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357 368.346326 0.419944 6.451686 0.001011
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358 368.347752 0.374331 6.428244 0.001008
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359 368.573298 -0.401126 6.434695 0.001009
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360 368.705637 -0.382562 6.444775 0.001010
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361 368.793743 -0.360524 6.458216 0.001012
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363 369.429980 0.357188 6.448847 0.001011
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365 369.648840 -0.350098 6.386822 0.001001
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368 371.453806 -0.335452 6.441413 0.001010
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369 371.531084 -0.401936 6.429052 0.001008
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370 371.613416 -0.366424 6.394372 0.001002
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371 372.385940 0.331734 6.394649 0.001002
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373 373.420984 0.329830 6.381825 0.001000
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376 376.722949 0.513156 6.330078 0.000992
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|
377 377.099297 0.374053 6.389026 0.001001
|
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|
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|
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379 377.625206 -0.344451 6.320909 0.000991
|
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|
380 377.702520 0.496863 6.289193 0.000986
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|
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|
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|
383 378.413796 0.674707 6.311722 0.000989
|
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|
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|
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|
385 378.528516 0.338072 6.261445 0.000981
|
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386 378.530614 -0.392688 6.240201 0.000978
|
|||
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387 378.705443 -0.336322 6.253188 0.000980
|
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|
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|
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|
389 378.814393 0.406609 6.224336 0.000976
|
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|
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|
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|
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|
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|
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|
394 381.122111 0.367198 6.329636 0.000992
|
|||
|
|
395 381.773921 -0.558793 6.333868 0.000993
|
|||
|
|
396 381.924260 -0.584839 6.399110 0.001003
|
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|
|
397 382.025287 0.757073 6.335551 0.000993
|
|||
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|
398 382.083872 -0.537578 6.299081 0.000987
|
|||
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399 382.232753 -0.519250 6.266055 0.000982
|
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|
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|
402 382.877493 -0.368398 6.240425 0.000978
|
|||
|
|
403 382.919290 0.624765 6.181371 0.000969
|
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|
404 383.245613 0.338958 6.183897 0.000969
|
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405 383.615594 -0.395250 6.290804 0.000986
|
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|
|
406 383.656489 -0.761856 6.201134 0.000972
|
|||
|
|
407 383.730082 0.395793 6.203278 0.000972
|
|||
|
|
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|
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|
|
409 384.036948 -0.338549 6.193256 0.000971
|
|||
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|
410 384.449112 0.335307 6.224786 0.000976
|
|||
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|
411 384.474183 -0.485292 6.195098 0.000971
|
|||
|
|
412 384.509983 0.387059 6.173003 0.000968
|
|||
|
|
413 384.637376 -0.327972 6.176675 0.000968
|
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|
414 384.654674 -0.380210 6.155458 0.000965
|
|||
|
|
415 388.320519 0.327041 6.201336 0.000972
|
|||
|
|
416 388.443917 0.534222 6.145834 0.000963
|
|||
|
|
417 388.497128 -0.320613 6.125158 0.000960
|
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|
|
418 388.854472 -0.317698 6.113692 0.000958
|
|||
|
|
419 389.646089 -0.317647 6.068987 0.000951
|
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|
|
420 389.671739 0.313447 6.065065 0.000951
|
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421 389.701725 -0.382795 6.056219 0.000949
|
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|
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423 390.224900 -0.316378 6.040212 0.000947
|
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|
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|
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426 390.340331 -0.312462 5.987162 0.000938
|
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|
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427 390.373232 0.339216 5.953579 0.000933
|
|||
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|
428 390.399160 -0.312143 5.941991 0.000931
|
|||
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|
429 391.173491 0.306889 5.924678 0.000929
|
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|
430 391.953869 0.304680 6.033697 0.000946
|
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|
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431 391.976637 0.731489 5.980223 0.000937
|
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|
432 392.100071 -0.568447 5.937415 0.000931
|
|||
|
|
433 393.952062 0.313406 5.952411 0.000933
|
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434 394.382662 -0.385464 5.981668 0.000938
|
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|
435 394.520639 0.661732 5.958827 0.000934
|
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|
|||
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|
437 394.774641 0.516392 5.985707 0.000938
|
|||
|
|
438 394.929570 0.595180 5.936894 0.000931
|
|||
|
|
439 395.058016 0.432000 5.932951 0.000930
|
|||
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440 395.545180 -0.428976 6.007170 0.000942
|
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|
|
441 395.641147 -0.697049 5.960807 0.000934
|
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|
|
442 395.667296 -0.581098 5.899654 0.000925
|
|||
|
|
443 395.730950 -0.458977 5.885440 0.000922
|
|||
|
|
444 395.818229 -0.408473 5.890576 0.000923
|
|||
|
|
445 396.092492 0.427303 5.885524 0.000922
|
|||
|
|
446 396.379577 -0.376455 5.828517 0.000914
|
|||
|
|
447 396.629456 0.344323 5.861776 0.000919
|
|||
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|
448 396.689725 0.511372 5.830346 0.000914
|
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|
|
449 397.214520 -0.338915 5.812545 0.000911
|
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450 397.555822 -0.333189 5.813745 0.000911
|
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451 398.887825 -0.318288 5.935499 0.000930
|
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|
|
452 398.938790 0.695665 5.889261 0.000923
|
|||
|
|
453 399.007109 0.496095 5.854779 0.000918
|
|||
|
|
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|
|||
|
|
455 399.361890 -0.381487 5.845873 0.000916
|
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|
456 399.755570 -0.343268 5.830727 0.000914
|
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|
|
457 399.826895 0.362577 5.829782 0.000914
|
|||
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|
458 399.891542 -0.445092 5.826997 0.000913
|
|||
|
|
459 399.968870 0.355690 5.804152 0.000910
|
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|
|
460 400.501870 -0.347597 5.802436 0.000909
|
|||
|
|
461 400.544554 0.330657 5.784722 0.000907
|
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|
|
462 400.890453 -0.322409 5.772733 0.000905
|
|||
|
|
463 401.001562 0.310176 5.819879 0.000912
|
|||
|
|
464 401.082718 0.472377 5.809904 0.000911
|
|||
|
|
465 401.133588 -0.379299 5.810703 0.000911
|
|||
|
|
466 401.173044 0.410320 5.779418 0.000906
|
|||
|
|
467 401.331966 0.342945 5.771345 0.000905
|
|||
|
|
468 401.388145 -0.327674 5.743559 0.000900
|
|||
|
|
469 401.572216 -0.308994 5.733636 0.000899
|
|||
|
|
470 401.803407 0.335626 5.725594 0.000897
|
|||
|
|
471 402.132246 0.331666 5.716122 0.000896
|
|||
|
|
472 402.288927 -0.326356 5.717971 0.000896
|
|||
|
|
473 402.346417 -0.339386 5.699356 0.000893
|
|||
|
|
474 402.422899 0.307597 5.711529 0.000895
|
|||
|
|
475 402.492195 0.478018 5.681172 0.000890
|
|||
|
|
476 402.619936 -0.317504 5.668620 0.000888
|
|||
|
|
477 404.417631 0.306421 5.761156 0.000903
|
|||
|
|
478 404.452130 0.579698 5.712031 0.000895
|
|||
|
|
479 404.549054 -0.585529 5.664454 0.000888
|
|||
|
|
480 404.611537 0.347020 5.658005 0.000887
|
|||
|
|
481 404.636202 -0.329276 5.633177 0.000883
|
|||
|
|
482 405.788441 -0.304661 5.619798 0.000881
|
|||
|
|
483 406.360998 0.304359 5.603132 0.000878
|
|||
|
|
484 406.429832 0.304000 5.609282 0.000879
|
|||
|
|
485 406.463532 -0.416348 5.582990 0.000875
|
|||
|
|
486 406.906857 0.341178 5.599846 0.000878
|
|||
|
|
487 407.012279 -0.310607 5.590757 0.000876
|
|||
|
|
488 407.556248 -0.303208 5.581810 0.000875
|
|||
|
|
489 407.608420 0.328702 5.608154 0.000879
|
|||
|
|
490 407.711524 -0.460446 5.577953 0.000874
|
|||
|
|
491 407.788662 0.300531 5.563761 0.000872
|
|||
|
|
492 409.126307 0.299166 5.584003 0.000875
|
|||
|
|
493 409.139432 -0.437601 5.555702 0.000871
|
|||
|
|
494 409.951097 0.288698 5.631055 0.000883
|
|||
|
|
495 409.967588 -0.535120 5.574949 0.000874
|
|||
|
|
496 410.109653 -0.501873 5.543664 0.000869
|
|||
|
|
497 410.153621 -0.400630 5.510646 0.000864
|
|||
|
|
498 410.158845 -0.284909 5.497402 0.000862
|
|||
|
|
499 410.173435 0.282928 5.488775 0.000860
|
|||
|
|
500 411.723964 0.272310 5.463024 0.000856
|
|||
|
|
501 412.906374 -0.268962 5.482998 0.000859
|
|||
|
|
502 413.004903 -0.449321 5.458453 0.000856
|
|||
|
|
503 413.508515 0.284107 5.442369 0.000853
|
|||
|
|
504 413.521223 -0.266311 5.441729 0.000853
|
|||
|
|
505 413.527845 -0.342747 5.430942 0.000851
|
|||
|
|
506 414.051817 -0.265967 5.416021 0.000849
|
|||
|
|
507 414.270470 0.267727 5.420007 0.000850
|
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|
|
508 414.511807 0.293124 5.404281 0.000847
|
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|
|
509 414.845377 0.274924 5.400877 0.000847
|
|||
|
|
510 415.375842 -0.275721 5.472053 0.000858
|
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|
|
511 415.575799 0.580307 5.557114 0.000871
|
|||
|
|
512 415.689750 -0.686995 5.482394 0.000859
|
|||
|
|
513 415.713536 0.493629 5.453506 0.000855
|
|||
|
|
514 415.778984 -0.306055 5.443918 0.000853
|
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988 561.731239 0.140613 3.333161 0.000522
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|
989 562.106809 0.137272 3.326177 0.000521
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991 563.990918 -0.136793 3.316957 0.000520
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|
992 564.022520 0.141434 3.335079 0.000523
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|
993 564.023707 0.249882 3.314317 0.000519
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|
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995 564.303800 -0.142860 3.309413 0.000519
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996 564.660418 0.136660 3.309299 0.000519
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997 565.282488 0.143343 3.304192 0.000518
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998 565.532671 -0.148818 3.332296 0.000522
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999 565.535748 0.327333 3.302787 0.000518
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|
1000 565.569241 0.143984 3.354356 0.000526
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1001 565.579344 0.438025 3.298249 0.000517
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1002 565.587107 -0.135629 3.294346 0.000516
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1003 565.610338 -0.135025 3.288605 0.000515
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1004 565.701786 -0.137380 3.284325 0.000515
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1005 566.740707 0.144163 3.279488 0.000514
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1006 568.157843 0.135378 3.275126 0.000513
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|
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1007 568.164380 -0.134848 3.272956 0.000513
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1008 569.889858 -0.133702 3.282569 0.000515
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1009 569.896547 -0.194545 3.270540 0.000513
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1010 569.972072 -0.145592 3.264771 0.000512
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1011 570.588126 0.133242 3.319385 0.000520
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1015 571.290111 -0.137707 3.251918 0.000510
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1016 572.138072 0.131340 3.246328 0.000509
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1017 572.247387 -0.130768 3.238857 0.000508
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1021 573.132697 0.131235 3.235257 0.000507
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1024 573.995960 -0.209290 3.228514 0.000506
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1029 575.025391 0.137514 3.264749 0.000512
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1036 575.217008 0.184766 3.200935 0.000502
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1037 575.605225 0.129195 3.199908 0.000502
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1038 575.976158 0.141347 3.194275 0.000501
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1039 576.419357 0.128950 3.198772 0.000501
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1063 581.973163 0.122902 3.124505 0.000490
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1064 582.005175 -0.130493 3.195481 0.000501
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1069 583.699605 0.602122 3.112916 0.000488
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1079 588.268859 0.500774 3.086584 0.000484
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1080 588.279329 0.206163 3.082345 0.000483
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1081 588.279714 0.193815 3.069545 0.000481
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1085 588.803989 0.123654 3.058803 0.000479
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1086 591.208822 0.120637 3.052897 0.000479
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1087 591.710407 -0.120903 3.048144 0.000478
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1089 592.602319 -0.120040 3.028940 0.000475
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1094 594.488505 -0.155103 3.016929 0.000473
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1099 596.526239 0.163171 3.001269 0.000470
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1100 596.800204 -0.130075 2.998255 0.000470
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1101 597.259804 -0.126923 2.994188 0.000469
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1102 597.324853 0.122714 2.991350 0.000469
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1103 597.481710 -0.117968 2.988527 0.000468
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1104 598.693053 0.120376 2.984622 0.000468
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1105 598.734647 0.121146 2.977396 0.000467
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1106 598.935970 0.117987 2.980255 0.000467
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1107 598.940644 -0.127190 2.979637 0.000467
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1108 598.999535 0.134926 2.989015 0.000468
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1109 599.004154 -0.182283 2.978161 0.000467
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1110 599.064208 0.124379 2.971434 0.000466
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1111 599.544971 0.125658 2.975385 0.000466
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1112 599.570382 -0.128006 2.968988 0.000465
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1120 602.258243 0.120216 2.943861 0.000461
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1122 602.303245 0.117363 2.929549 0.000459
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1123 602.316140 -0.115965 2.926107 0.000459
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1124 603.588681 0.119315 2.932104 0.000460
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1125 603.633571 -0.121399 2.924001 0.000458
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1126 603.687630 0.120200 2.923271 0.000458
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1127 603.707534 -0.130279 2.920094 0.000458
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1128 604.172375 0.119030 2.922274 0.000458
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1129 604.173513 -0.150097 2.914648 0.000457
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1130 604.361277 -0.118208 2.910192 0.000456
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1177 617.090686 0.110237 2.755526 0.000432
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1190 619.800170 -0.111142 2.729889 0.000428
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1198 620.891354 -0.213098 2.700199 0.000423
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1199 621.055937 -0.110533 2.695521 0.000422
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1200 621.461963 -0.110237 2.690584 0.000422
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1201 622.266844 0.106506 2.684027 0.000421
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1214 626.190399 -0.103509 2.650888 0.000415
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1217 627.086362 -0.102821 2.639860 0.000414
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|
|
1898 742.470373 -0.046086 1.218412 0.000191
|
|||
|
|
1899 742.471178 -0.051561 1.215991 0.000191
|
|||
|
|
1900 742.526095 0.047119 1.214739 0.000190
|
|||
|
|
1901 742.568659 0.046317 1.213863 0.000190
|
|||
|
|
1902 742.862940 -0.046001 1.212979 0.000190
|
|||
|
|
1903 742.868888 0.045987 1.212274 0.000190
|
|||
|
|
1904 743.246632 0.045855 1.216414 0.000191
|
|||
|
|
1905 743.247145 0.075099 1.211015 0.000190
|
|||
|
|
1906 743.479965 -0.045815 1.209025 0.000190
|
|||
|
|
1907 743.604791 -0.045614 1.207725 0.000189
|
|||
|
|
1908 743.675064 0.045559 1.206437 0.000189
|
|||
|
|
1909 743.705035 0.046773 1.204625 0.000189
|
|||
|
|
1910 743.737027 0.045362 1.202916 0.000189
|
|||
|
|
1911 743.793020 -0.045296 1.200998 0.000188
|
|||
|
|
1912 743.795124 -0.045169 1.199841 0.000188
|
|||
|
|
1913 743.891415 0.045104 1.199144 0.000188
|
|||
|
|
1914 744.115360 0.045014 1.197586 0.000188
|
|||
|
|
1915 744.197130 0.045004 1.196454 0.000188
|
|||
|
|
1916 744.470291 0.044790 1.194710 0.000187
|
|||
|
|
1917 744.524300 0.044602 1.192408 0.000187
|
|||
|
|
1918 744.782979 0.044546 1.190140 0.000187
|
|||
|
|
1919 744.794894 -0.044516 1.188919 0.000186
|
|||
|
|
1920 744.813046 0.044550 1.187340 0.000186
|
|||
|
|
1921 744.865283 0.045214 1.186694 0.000186
|
|||
|
|
1922 744.937201 0.045413 1.184780 0.000186
|
|||
|
|
1923 744.982325 0.044632 1.183148 0.000185
|
|||
|
|
1924 745.177816 0.044497 1.186087 0.000186
|
|||
|
|
1925 745.178253 -0.076157 1.181070 0.000185
|
|||
|
|
1926 745.339007 0.044435 1.178721 0.000185
|
|||
|
|
1927 745.604976 -0.044393 1.176878 0.000184
|
|||
|
|
1928 745.617132 0.044366 1.176232 0.000184
|
|||
|
|
1929 745.617725 -0.044772 1.174805 0.000184
|
|||
|
|
1930 745.619520 0.045547 1.173579 0.000184
|
|||
|
|
1931 745.635372 -0.045007 1.174179 0.000184
|
|||
|
|
1932 745.635597 0.054252 1.171218 0.000184
|
|||
|
|
1933 745.707005 0.044841 1.177385 0.000185
|
|||
|
|
1934 745.707629 0.089570 1.171429 0.000184
|
|||
|
|
1935 745.713916 0.046463 1.177300 0.000185
|
|||
|
|
1936 745.714882 0.085964 1.171494 0.000184
|
|||
|
|
1937 745.724596 0.058220 1.189375 0.000186
|
|||
|
|
1938 745.727059 -0.156182 1.169770 0.000183
|
|||
|
|
1939 745.963304 0.051712 1.172507 0.000184
|
|||
|
|
1940 745.963936 -0.074642 1.167147 0.000183
|
|||
|
|
1941 746.021419 -0.045080 1.165004 0.000183
|
|||
|
|
1942 746.165585 0.044603 1.165532 0.000183
|
|||
|
|
1943 746.290006 0.044355 1.163553 0.000182
|
|||
|
|
1944 746.305491 -0.045653 1.161995 0.000182
|
|||
|
|
1945 746.306272 0.044817 1.160406 0.000182
|
|||
|
|
1946 746.437124 -0.044755 1.158902 0.000182
|
|||
|
|
1947 746.609852 0.044346 1.159076 0.000182
|
|||
|
|
1948 746.610082 0.051461 1.156555 0.000181
|
|||
|
|
1949 746.684512 0.043877 1.155282 0.000181
|
|||
|
|
1950 746.704425 -0.047911 1.154079 0.000181
|
|||
|
|
1951 746.766986 -0.043724 1.152924 0.000181
|
|||
|
|
1952 746.776272 0.043845 1.151169 0.000180
|
|||
|
|
1953 746.879007 0.043677 1.150411 0.000180
|
|||
|
|
1954 746.887408 0.045321 1.148760 0.000180
|
|||
|
|
1955 746.934007 -0.043903 1.147532 0.000180
|
|||
|
|
1956 747.016680 0.043518 1.145711 0.000180
|
|||
|
|
1957 747.031653 0.043498 1.143841 0.000179
|
|||
|
|
1958 747.043660 -0.044701 1.142175 0.000179
|
|||
|
|
1959 747.048610 0.044205 1.140962 0.000179
|
|||
|
|
1960 747.067768 -0.043977 1.138887 0.000179
|
|||
|
|
1961 747.084237 0.043638 1.137481 0.000178
|
|||
|
|
1962 747.198518 -0.044258 1.135463 0.000178
|
|||
|
|
1963 747.409581 0.043448 1.133419 0.000178
|
|||
|
|
1964 747.447913 -0.043323 1.132329 0.000177
|
|||
|
|
1965 747.590926 -0.043314 1.131039 0.000177
|
|||
|
|
1966 747.940341 -0.043115 1.129990 0.000177
|
|||
|
|
1967 748.051923 -0.042952 1.129382 0.000177
|
|||
|
|
1968 748.054182 0.045809 1.127596 0.000177
|
|||
|
|
1969 748.142671 0.043339 1.126008 0.000176
|
|||
|
|
1970 748.196096 0.043409 1.125010 0.000176
|
|||
|
|
1971 748.502597 0.042886 1.122613 0.000176
|
|||
|
|
1972 748.620843 0.043038 1.121693 0.000176
|
|||
|
|
1973 748.806321 0.044094 1.121095 0.000176
|
|||
|
|
1974 748.995233 0.043107 1.119385 0.000175
|
|||
|
|
1975 748.997525 -0.043522 1.118040 0.000175
|
|||
|
|
1976 749.038128 -0.043468 1.116995 0.000175
|
|||
|
|
1977 749.119606 0.042645 1.115012 0.000175
|
|||
|
|
1978 749.219926 -0.042394 1.113365 0.000175
|
|||
|
|
1979 749.319369 -0.042816 1.111944 0.000174
|
|||
|
|
1980 749.336176 -0.042243 1.110347 0.000174
|
|||
|
|
1981 749.405409 0.042187 1.108731 0.000174
|
|||
|
|
1982 749.524272 0.042171 1.106248 0.000173
|
|||
|
|
1983 749.698532 0.042166 1.104938 0.000173
|
|||
|
|
1984 749.727401 -0.042119 1.103263 0.000173
|
|||
|
|
1985 749.776344 0.042072 1.101966 0.000173
|
|||
|
|
1986 749.888618 0.042070 1.100138 0.000172
|
|||
|
|
1987 749.906036 -0.041956 1.098063 0.000172
|
|||
|
|
1988 750.084148 -0.041866 1.096659 0.000172
|
|||
|
|
1989 750.143748 0.041722 1.095816 0.000172
|
|||
|
|
1990 750.149095 -0.041676 1.094523 0.000172
|
|||
|
|
1991 750.386661 -0.041649 1.093220 0.000171
|
|||
|
|
1992 750.446854 -0.041507 1.091817 0.000171
|
|||
|
|
1993 750.494368 -0.041442 1.090568 0.000171
|
|||
|
|
1994 750.530684 0.041390 1.090178 0.000171
|
|||
|
|
1995 750.557894 -0.041793 1.088242 0.000171
|
|||
|
|
1996 750.657307 -0.041622 1.087113 0.000170
|
|||
|
|
1997 750.775945 0.041597 1.085540 0.000170
|
|||
|
|
1998 750.957841 -0.041387 1.084140 0.000170
|
|||
|
|
1999 751.014262 -0.041294 1.083489 0.000170
|
|||
|
|
2000 751.077185 -0.041194 1.081451 0.000170
|
|||
|
|
2001 751.489930 -0.041192 1.082960 0.000170
|
|||
|
|
2002 751.490709 0.062554 1.079113 0.000169
|
|||
|
|
2003 751.562432 -0.041176 1.078435 0.000169
|
|||
|
|
2004 751.612836 -0.042280 1.076859 0.000169
|
|||
|
|
2005 751.712599 0.043469 1.075327 0.000169
|
|||
|
|
2006 751.789815 -0.041156 1.074155 0.000168
|
|||
|
|
2007 751.871228 -0.041231 1.072948 0.000168
|
|||
|
|
2008 751.925171 0.041152 1.071196 0.000168
|
|||
|
|
2009 752.086894 -0.041137 1.070281 0.000168
|
|||
|
|
2010 752.096095 0.045918 1.068551 0.000167
|
|||
|
|
2011 752.120533 0.041102 1.067159 0.000167
|
|||
|
|
2012 752.125038 0.041223 1.065420 0.000167
|
|||
|
|
2013 752.394455 0.041010 1.063732 0.000167
|
|||
|
|
2014 752.557803 0.040860 1.061394 0.000166
|
|||
|
|
2015 752.640394 0.040846 1.058662 0.000166
|
|||
|
|
2016 752.710163 0.040806 1.057325 0.000166
|
|||
|
|
2017 752.723036 -0.040683 1.057116 0.000166
|
|||
|
|
2018 752.730787 0.040872 1.054728 0.000165
|
|||
|
|
2019 752.791209 0.041886 1.058271 0.000166
|
|||
|
|
2020 752.791718 0.078144 1.052481 0.000165
|
|||
|
|
2021 752.841721 -0.041036 1.052010 0.000165
|
|||
|
|
2022 753.148705 -0.040505 1.049832 0.000165
|
|||
|
|
2023 753.214133 0.040493 1.048874 0.000164
|
|||
|
|
2024 753.360475 0.040373 1.046539 0.000164
|
|||
|
|
2025 753.432747 0.041452 1.045482 0.000164
|
|||
|
|
2026 753.595848 0.040475 1.044298 0.000164
|
|||
|
|
2027 753.646364 0.040372 1.042261 0.000163
|
|||
|
|
2028 753.689772 -0.040348 1.041226 0.000163
|
|||
|
|
2029 753.823598 -0.040297 1.039148 0.000163
|
|||
|
|
2030 753.984914 0.040538 1.038454 0.000163
|
|||
|
|
2031 753.985082 -0.044226 1.036569 0.000162
|
|||
|
|
2032 753.999824 -0.040553 1.035219 0.000162
|
|||
|
|
2033 754.026422 -0.040848 1.033319 0.000162
|
|||
|
|
2034 754.068195 0.040338 1.031033 0.000162
|
|||
|
|
2035 754.235542 -0.040290 1.030795 0.000162
|
|||
|
|
2036 754.322973 -0.040156 1.029119 0.000161
|
|||
|
|
2037 754.531748 -0.039872 1.027849 0.000161
|
|||
|
|
2038 754.605588 -0.039848 1.026064 0.000161
|
|||
|
|
2039 754.733178 0.039784 1.025004 0.000161
|
|||
|
|
2040 754.929491 0.039598 1.025983 0.000161
|
|||
|
|
2041 754.930167 0.056259 1.022866 0.000160
|
|||
|
|
2042 754.959695 0.039324 1.020883 0.000160
|
|||
|
|
2043 755.060230 -0.039513 1.020080 0.000160
|
|||
|
|
2044 755.080884 -0.039293 1.019079 0.000160
|
|||
|
|
2045 755.204927 0.039817 1.017146 0.000159
|
|||
|
|
2046 755.280048 -0.039550 1.016092 0.000159
|
|||
|
|
2047 755.328108 0.039199 1.014386 0.000159
|
|||
|
|
2048 755.439509 -0.039082 1.021270 0.000160
|
|||
|
|
2049 755.440347 0.097411 1.012027 0.000159
|
|||
|
|
2050 755.557048 -0.039702 1.010875 0.000158
|
|||
|
|
2051 755.582673 -0.038984 1.009570 0.000158
|
|||
|
|
2052 755.586776 0.038922 1.010551 0.000158
|
|||
|
|
2053 755.587011 0.041864 1.008977 0.000158
|
|||
|
|
2054 755.646388 0.039526 1.007835 0.000158
|
|||
|
|
2055 755.658481 -0.038877 1.006313 0.000158
|
|||
|
|
2056 755.783218 -0.039845 1.004674 0.000157
|
|||
|
|
2057 755.876799 -0.038958 1.002909 0.000157
|
|||
|
|
2058 755.917137 -0.038784 1.001517 0.000157
|
|||
|
|
2059 755.930535 0.038767 1.000516 0.000157
|
|||
|
|
2060 756.142053 -0.038721 0.999678 0.000157
|
|||
|
|
2061 756.201704 0.038701 0.998674 0.000157
|
|||
|
|
2062 756.206426 -0.039526 0.996635 0.000156
|
|||
|
|
2063 756.323074 0.038608 0.994766 0.000156
|
|||
|
|
2064 756.417373 -0.038566 0.993355 0.000156
|
|||
|
|
2065 756.450562 0.038562 0.991960 0.000155
|
|||
|
|
2066 756.491597 0.038487 0.989459 0.000155
|
|||
|
|
2067 756.529861 -0.038337 0.988058 0.000155
|
|||
|
|
2068 756.592072 -0.038230 0.987122 0.000155
|
|||
|
|
2069 756.661661 -0.038051 0.985992 0.000155
|
|||
|
|
2070 756.732294 -0.037913 0.984200 0.000154
|
|||
|
|
2071 756.807177 -0.037886 0.982130 0.000154
|
|||
|
|
2072 756.871146 -0.037863 0.982196 0.000154
|
|||
|
|
2073 756.885762 -0.039109 0.982605 0.000154
|
|||
|
|
2074 756.886389 -0.053216 0.979631 0.000154
|
|||
|
|
2075 756.907993 0.038699 0.979909 0.000154
|
|||
|
|
2076 756.910264 0.037828 0.978686 0.000153
|
|||
|
|
2077 756.912356 -0.039618 0.977210 0.000153
|
|||
|
|
2078 757.146862 0.038047 0.976464 0.000153
|
|||
|
|
2079 757.158362 0.037543 0.975513 0.000153
|
|||
|
|
2080 757.183161 0.037528 0.973977 0.000153
|
|||
|
|
2081 757.263500 -0.037419 0.974641 0.000153
|
|||
|
|
2082 757.263962 -0.054505 0.971377 0.000152
|
|||
|
|
2083 757.305843 -0.037396 0.970270 0.000152
|
|||
|
|
2084 757.306259 0.038272 0.969006 0.000152
|
|||
|
|
2085 757.368103 -0.037310 0.967381 0.000152
|
|||
|
|
2086 757.556637 0.037184 0.965132 0.000151
|
|||
|
|
2087 757.575058 0.036997 0.963289 0.000151
|
|||
|
|
2088 757.659702 0.036954 0.961903 0.000151
|
|||
|
|
2089 757.878520 0.036935 0.961043 0.000151
|
|||
|
|
2090 757.974187 0.036836 0.959584 0.000150
|
|||
|
|
2091 758.045546 -0.036812 0.958063 0.000150
|
|||
|
|
2092 758.144143 0.038523 0.957078 0.000150
|
|||
|
|
2093 758.152393 0.037237 0.955999 0.000150
|
|||
|
|
2094 758.153278 -0.038791 0.953846 0.000150
|
|||
|
|
2095 758.283251 0.037183 0.954020 0.000150
|
|||
|
|
2096 758.284545 -0.044253 0.951060 0.000149
|
|||
|
|
2097 758.307781 0.037308 0.949404 0.000149
|
|||
|
|
2098 758.311434 -0.036585 0.949360 0.000149
|
|||
|
|
2099 758.369488 0.036468 0.947747 0.000149
|
|||
|
|
2100 758.375309 -0.037553 0.947818 0.000149
|
|||
|
|
2101 758.455898 0.037753 0.947181 0.000148
|
|||
|
|
2102 758.535533 0.036703 0.945678 0.000148
|
|||
|
|
2103 758.766008 -0.036598 0.944463 0.000148
|
|||
|
|
2104 758.787310 0.036554 0.943514 0.000148
|
|||
|
|
2105 758.789282 0.036432 0.941775 0.000148
|
|||
|
|
2106 758.865054 -0.036357 0.940475 0.000147
|
|||
|
|
2107 758.868794 0.038189 0.939120 0.000147
|
|||
|
|
2108 758.969801 -0.036547 0.938072 0.000147
|
|||
|
|
2109 759.199260 -0.036333 0.937305 0.000147
|
|||
|
|
2110 759.462473 -0.036237 0.935639 0.000147
|
|||
|
|
2111 759.587242 0.036028 0.934549 0.000146
|
|||
|
|
2112 759.592221 0.041147 0.933769 0.000146
|
|||
|
|
2113 759.647763 0.036021 0.932586 0.000146
|
|||
|
|
2114 759.691282 -0.035897 0.931804 0.000146
|
|||
|
|
2115 759.767616 -0.035835 0.930732 0.000146
|
|||
|
|
2116 759.930339 0.035677 0.930449 0.000146
|
|||
|
|
2117 759.944487 0.038537 0.927816 0.000145
|
|||
|
|
2118 760.015637 0.035661 0.926631 0.000145
|
|||
|
|
2119 760.026500 0.036654 0.925629 0.000145
|
|||
|
|
2120 760.093303 -0.035646 0.923950 0.000145
|
|||
|
|
2121 760.162014 0.035589 0.922990 0.000145
|
|||
|
|
2122 760.329759 0.035526 0.921441 0.000144
|
|||
|
|
2123 760.375388 -0.035455 0.919824 0.000144
|
|||
|
|
2124 760.555480 0.035420 0.918557 0.000144
|
|||
|
|
2125 760.561888 0.038423 0.918955 0.000144
|
|||
|
|
2126 760.568748 -0.042515 0.917937 0.000144
|
|||
|
|
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2990 780.815388 0.010285 0.227684 0.000036
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2998 780.891328 0.010049 0.224145 0.000035
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3035 781.041143 0.009405 0.208624 0.000033
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3036 781.041439 0.009397 0.208217 0.000033
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7267 782.185884 -0.000013 0.000304 0.000000
|
|||
|
|
7268 782.185884 0.000014 0.000303 0.000000
|
|||
|
|
7269 782.185884 0.000014 0.000304 0.000000
|
|||
|
|
7270 782.185884 -0.000015 0.000303 0.000000
|
|||
|
|
7271 782.185884 -0.000015 0.000303 0.000000
|
|||
|
|
7272 782.185884 -0.000014 0.000302 0.000000
|
|||
|
|
7273 782.185884 0.000013 0.000302 0.000000
|
|||
|
|
7274 782.185884 -0.000013 0.000301 0.000000
|
|||
|
|
7275 782.185884 0.000013 0.000301 0.000000
|
|||
|
|
7276 782.185884 0.000013 0.000300 0.000000
|
|||
|
|
7277 782.185884 -0.000013 0.000300 0.000000
|
|||
|
|
7278 782.185884 -0.000016 0.000299 0.000000
|
|||
|
|
7279 782.185884 0.000014 0.000299 0.000000
|
|||
|
|
7280 782.185884 -0.000013 0.000298 0.000000
|
|||
|
|
7281 782.185884 0.000013 0.000298 0.000000
|
|||
|
|
7282 782.185884 -0.000013 0.000297 0.000000
|
|||
|
|
7283 782.185884 0.000013 0.000297 0.000000
|
|||
|
|
7284 782.185884 -0.000013 0.000296 0.000000
|
|||
|
|
7285 782.185884 -0.000013 0.000296 0.000000
|
|||
|
|
7286 782.185884 -0.000013 0.000295 0.000000
|
|||
|
|
7287 782.185884 0.000013 0.000295 0.000000
|
|||
|
|
7288 782.185884 -0.000013 0.000295 0.000000
|
|||
|
|
7289 782.185884 0.000013 0.000294 0.000000
|
|||
|
|
7290 782.185884 -0.000013 0.000294 0.000000
|
|||
|
|
7291 782.185884 0.000013 0.000293 0.000000
|
|||
|
|
7292 782.185884 0.000013 0.000293 0.000000
|
|||
|
|
7293 782.185884 0.000013 0.000292 0.000000
|
|||
|
|
7294 782.185884 -0.000013 0.000291 0.000000
|
|||
|
|
7295 782.185884 -0.000013 0.000291 0.000000
|
|||
|
|
7296 782.185884 0.000013 0.000290 0.000000
|
|||
|
|
7297 782.185885 0.000013 0.000290 0.000000
|
|||
|
|
7298 782.185885 0.000013 0.000290 0.000000
|
|||
|
|
7299 782.185885 0.000013 0.000290 0.000000
|
|||
|
|
7300 782.185885 -0.000013 0.000289 0.000000
|
|||
|
|
7301 782.185885 -0.000013 0.000289 0.000000
|
|||
|
|
7302 782.185885 -0.000013 0.000288 0.000000
|
|||
|
|
7303 782.185885 -0.000013 0.000289 0.000000
|
|||
|
|
7304 782.185885 0.000013 0.000288 0.000000
|
|||
|
|
7305 782.185885 0.000013 0.000288 0.000000
|
|||
|
|
7306 782.185885 0.000013 0.000287 0.000000
|
|||
|
|
7307 782.185885 0.000013 0.000287 0.000000
|
|||
|
|
7308 782.185885 -0.000012 0.000287 0.000000
|
|||
|
|
7309 782.185885 -0.000012 0.000286 0.000000
|
|||
|
|
7310 782.185885 -0.000013 0.000286 0.000000
|
|||
|
|
7311 782.185885 0.000014 0.000285 0.000000
|
|||
|
|
7312 782.185885 -0.000012 0.000285 0.000000
|
|||
|
|
7313 782.185885 -0.000012 0.000284 0.000000
|
|||
|
|
7314 782.185885 0.000012 0.000284 0.000000
|
|||
|
|
7315 782.185885 0.000012 0.000284 0.000000
|
|||
|
|
7316 782.185885 -0.000013 0.000284 0.000000
|
|||
|
|
7317 782.185885 -0.000017 0.000283 0.000000
|
|||
|
|
7318 782.185885 -0.000014 0.000283 0.000000
|
|||
|
|
7319 782.185885 0.000013 0.000282 0.000000
|
|||
|
|
7320 782.185885 -0.000012 0.000282 0.000000
|
|||
|
|
7321 782.185885 0.000012 0.000281 0.000000
|
|||
|
|
7322 782.185885 -0.000013 0.000281 0.000000
|
|||
|
|
7323 782.185885 0.000012 0.000281 0.000000
|
|||
|
|
7324 782.185885 -0.000015 0.000280 0.000000
|
|||
|
|
7325 782.185885 -0.000012 0.000279 0.000000
|
|||
|
|
7326 782.185885 0.000012 0.000279 0.000000
|
|||
|
|
7327 782.185885 -0.000012 0.000278 0.000000
|
|||
|
|
7328 782.185885 0.000012 0.000278 0.000000
|
|||
|
|
7329 782.185885 0.000012 0.000277 0.000000
|
|||
|
|
7330 782.185885 -0.000012 0.000277 0.000000
|
|||
|
|
7331 782.185885 0.000012 0.000276 0.000000
|
|||
|
|
7332 782.185885 0.000012 0.000276 0.000000
|
|||
|
|
7333 782.185885 -0.000012 0.000275 0.000000
|
|||
|
|
7334 782.185885 0.000012 0.000275 0.000000
|
|||
|
|
7335 782.185885 0.000012 0.000275 0.000000
|
|||
|
|
7336 782.185885 0.000012 0.000274 0.000000
|
|||
|
|
7337 782.185885 0.000012 0.000274 0.000000
|
|||
|
|
7338 782.185885 -0.000012 0.000273 0.000000
|
|||
|
|
7339 782.185885 -0.000012 0.000272 0.000000
|
|||
|
|
7340 782.185885 -0.000012 0.000272 0.000000
|
|||
|
|
7341 782.185885 -0.000012 0.000271 0.000000
|
|||
|
|
7342 782.185885 0.000012 0.000271 0.000000
|
|||
|
|
7343 782.185885 0.000012 0.000270 0.000000
|
|||
|
|
7344 782.185885 0.000012 0.000270 0.000000
|
|||
|
|
7345 782.185885 0.000012 0.000270 0.000000
|
|||
|
|
7346 782.185885 -0.000012 0.000269 0.000000
|
|||
|
|
7347 782.185885 -0.000012 0.000269 0.000000
|
|||
|
|
7348 782.185885 -0.000012 0.000268 0.000000
|
|||
|
|
7349 782.185885 0.000012 0.000268 0.000000
|
|||
|
|
7350 782.185885 0.000012 0.000267 0.000000
|
|||
|
|
7351 782.185885 0.000012 0.000267 0.000000
|
|||
|
|
7352 782.185885 -0.000012 0.000267 0.000000
|
|||
|
|
7353 782.185885 -0.000012 0.000267 0.000000
|
|||
|
|
7354 782.185885 0.000012 0.000266 0.000000
|
|||
|
|
7355 782.185885 0.000012 0.000266 0.000000
|
|||
|
|
7356 782.185885 -0.000012 0.000265 0.000000
|
|||
|
|
7357 782.185885 0.000012 0.000266 0.000000
|
|||
|
|
7358 782.185885 -0.000021 0.000264 0.000000
|
|||
|
|
7359 782.185885 -0.000012 0.000264 0.000000
|
|||
|
|
7360 782.185885 0.000012 0.000265 0.000000
|
|||
|
|
7361 782.185885 -0.000021 0.000264 0.000000
|
|||
|
|
7362 782.185885 -0.000012 0.000263 0.000000
|
|||
|
|
7363 782.185885 0.000012 0.000263 0.000000
|
|||
|
|
7364 782.185885 0.000012 0.000262 0.000000
|
|||
|
|
7365 782.185885 0.000012 0.000262 0.000000
|
|||
|
|
7366 782.185885 -0.000012 0.000261 0.000000
|
|||
|
|
7367 782.185885 0.000011 0.000261 0.000000
|
|||
|
|
7368 782.185885 0.000011 0.000261 0.000000
|
|||
|
|
7369 782.185885 -0.000011 0.000260 0.000000
|
|||
|
|
7370 782.185885 0.000012 0.000260 0.000000
|
|||
|
|
7371 782.185885 -0.000011 0.000259 0.000000
|
|||
|
|
7372 782.185885 -0.000012 0.000259 0.000000
|
|||
|
|
7373 782.185885 -0.000012 0.000259 0.000000
|
|||
|
|
7374 782.185885 0.000012 0.000259 0.000000
|
|||
|
|
7375 782.185885 -0.000012 0.000259 0.000000
|
|||
|
|
7376 782.185885 0.000012 0.000258 0.000000
|
|||
|
|
7377 782.185885 -0.000011 0.000258 0.000000
|
|||
|
|
7378 782.185885 -0.000011 0.000258 0.000000
|
|||
|
|
7379 782.185885 -0.000012 0.000257 0.000000
|
|||
|
|
7380 782.185885 0.000011 0.000257 0.000000
|
|||
|
|
7381 782.185885 -0.000011 0.000256 0.000000
|
|||
|
|
7382 782.185885 0.000011 0.000256 0.000000
|
|||
|
|
7383 782.185885 0.000011 0.000255 0.000000
|
|||
|
|
7384 782.185885 0.000011 0.000255 0.000000
|
|||
|
|
7385 782.185885 0.000011 0.000254 0.000000
|
|||
|
|
7386 782.185885 -0.000011 0.000254 0.000000
|
|||
|
|
7387 782.185885 0.000011 0.000253 0.000000
|
|||
|
|
7388 782.185885 0.000011 0.000253 0.000000
|
|||
|
|
7389 782.185885 0.000011 0.000253 0.000000
|
|||
|
|
7390 782.185885 0.000011 0.000253 0.000000
|
|||
|
|
7391 782.185885 0.000011 0.000252 0.000000
|
|||
|
|
7392 782.185885 0.000011 0.000252 0.000000
|
|||
|
|
7393 782.185885 -0.000012 0.000252 0.000000
|
|||
|
|
7394 782.185885 -0.000011 0.000251 0.000000
|
|||
|
|
7395 782.185885 -0.000011 0.000251 0.000000
|
|||
|
|
7396 782.185885 -0.000011 0.000250 0.000000
|
|||
|
|
7397 782.185885 -0.000011 0.000250 0.000000
|
|||
|
|
7398 782.185885 -0.000011 0.000250 0.000000
|
|||
|
|
7399 782.185885 -0.000011 0.000250 0.000000
|
|||
|
|
7400 782.185885 -0.000012 0.000250 0.000000
|
|||
|
|
7401 782.185885 0.000011 0.000249 0.000000
|
|||
|
|
7402 782.185885 0.000011 0.000249 0.000000
|
|||
|
|
7403 782.185885 -0.000011 0.000248 0.000000
|
|||
|
|
7404 782.185885 -0.000011 0.000248 0.000000
|
|||
|
|
7405 782.185885 0.000011 0.000248 0.000000
|
|||
|
|
7406 782.185885 0.000011 0.000247 0.000000
|
|||
|
|
7407 782.185885 0.000011 0.000247 0.000000
|
|||
|
|
7408 782.185885 0.000011 0.000247 0.000000
|
|||
|
|
7409 782.185885 0.000011 0.000247 0.000000
|
|||
|
|
7410 782.185885 -0.000011 0.000246 0.000000
|
|||
|
|
7411 782.185885 -0.000011 0.000246 0.000000
|
|||
|
|
7412 782.185885 0.000011 0.000245 0.000000
|
|||
|
|
7413 782.185885 -0.000011 0.000245 0.000000
|
|||
|
|
7414 782.185885 -0.000012 0.000245 0.000000
|
|||
|
|
7415 782.185885 -0.000012 0.000245 0.000000
|
|||
|
|
7416 782.185885 -0.000011 0.000245 0.000000
|
|||
|
|
7417 782.185885 0.000011 0.000245 0.000000
|
|||
|
|
7418 782.185885 0.000011 0.000244 0.000000
|
|||
|
|
7419 782.185885 0.000011 0.000244 0.000000
|
|||
|
|
7420 782.185885 0.000011 0.000244 0.000000
|
|||
|
|
7421 782.185885 0.000011 0.000243 0.000000
|
|||
|
|
7422 782.185885 -0.000011 0.000243 0.000000
|
|||
|
|
7423 782.185885 -0.000011 0.000243 0.000000
|
|||
|
|
7424 782.185885 -0.000011 0.000242 0.000000
|
|||
|
|
7425 782.185885 0.000011 0.000242 0.000000
|
|||
|
|
7426 782.185885 0.000011 0.000242 0.000000
|
|||
|
|
7427 782.185885 -0.000011 0.000242 0.000000
|
|||
|
|
7428 782.185885 -0.000011 0.000241 0.000000
|
|||
|
|
7429 782.185885 -0.000011 0.000241 0.000000
|
|||
|
|
7430 782.185885 -0.000011 0.000241 0.000000
|
|||
|
|
7431 782.185885 -0.000011 0.000240 0.000000
|
|||
|
|
7432 782.185885 -0.000011 0.000240 0.000000
|
|||
|
|
7433 782.185885 0.000011 0.000240 0.000000
|
|||
|
|
7434 782.185885 0.000014 0.000239 0.000000
|
|||
|
|
7435 782.185885 -0.000011 0.000240 0.000000
|
|||
|
|
7436 782.185885 0.000019 0.000239 0.000000
|
|||
|
|
7437 782.185885 -0.000011 0.000239 0.000000
|
|||
|
|
7438 782.185885 -0.000011 0.000238 0.000000
|
|||
|
|
7439 782.185885 -0.000010 0.000238 0.000000
|
|||
|
|
7440 782.185885 0.000010 0.000237 0.000000
|
|||
|
|
7441 782.185885 -0.000010 0.000237 0.000000
|
|||
|
|
7442 782.185885 -0.000010 0.000237 0.000000
|
|||
|
|
7443 782.185885 -0.000010 0.000236 0.000000
|
|||
|
|
7444 782.185885 0.000011 0.000236 0.000000
|
|||
|
|
7445 782.185885 0.000010 0.000236 0.000000
|
|||
|
|
7446 782.185885 0.000010 0.000235 0.000000
|
|||
|
|
7447 782.185885 -0.000010 0.000235 0.000000
|
|||
|
|
7448 782.185885 -0.000010 0.000234 0.000000
|
|||
|
|
7449 782.185885 -0.000010 0.000234 0.000000
|
|||
|
|
7450 782.185885 -0.000010 0.000233 0.000000
|
|||
|
|
7451 782.185885 -0.000010 0.000233 0.000000
|
|||
|
|
7452 782.185885 -0.000010 0.000233 0.000000
|
|||
|
|
7453 782.185885 -0.000010 0.000232 0.000000
|
|||
|
|
7454 782.185885 0.000010 0.000232 0.000000
|
|||
|
|
7455 782.185885 0.000010 0.000232 0.000000
|
|||
|
|
7456 782.185885 -0.000010 0.000231 0.000000
|
|||
|
|
|
|||
|
|
Number of molecular orbitals : 104
|
|||
|
|
Number of pi orbitals : 28
|
|||
|
|
Number of occupied pi orbitals : 3
|
|||
|
|
Number of virtual pi orbitals : 25
|
|||
|
|
Number of sigma orbitals : 76
|
|||
|
|
Number of occupied sigma orbitals : 12
|
|||
|
|
Number of virtual sigma orbitals : 58
|
|||
|
|
|
|||
|
|
All MOs before the localization Average : 12.7890714421; Median : 12.2803413979; Variance : 30.8688973836; Standard deviation : 5.5559785262
|
|||
|
|
All MOs after the localization Average : 3.64419686923; Median : 2.94062932355; Variance : 5.79842817152; Standard deviation : 2.40799256052
|
|||
|
|
|
|||
|
|
Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
-- 1 -- -- 2 -- -- 3 -- -- 4 --
|
|||
|
|
1 5.18634 0.0976181 0.0724847 0.0683573
|
|||
|
|
2 5.18643 0.0997869 0.0683573 0.0724847
|
|||
|
|
3 0.0976181 5.08167 0.0968772 0.095685
|
|||
|
|
4 5.08167 5.08269 0.095685 0.0968772
|
|||
|
|
5 5.08269 5.18634 0.0995436 0.0985869
|
|||
|
|
6 0.0997869 5.18643 0.0985869 0.0995436
|
|||
|
|
7 7.72628 5.33708 2.13902 1.45733
|
|||
|
|
8 9.66694 6.36655 2.16614 1.48094
|
|||
|
|
9 10.3529 7.06034 2.02516 1.48094
|
|||
|
|
10 13.2784 7.63973 2.02513 1.50078
|
|||
|
|
11 14.5169 7.72628 2.1834 1.57585
|
|||
|
|
12 11.9017 7.73656 1.76932 1.57585
|
|||
|
|
13 15.535 7.96614 2.2569 1.60328
|
|||
|
|
14 9.75675 8.53864 2.1834 1.60332
|
|||
|
|
15 10.8325 8.74551 2.16614 1.61069
|
|||
|
|
16 8.74551 8.93986 1.80865 1.61071
|
|||
|
|
17 10.2824 8.96844 1.80864 1.6422
|
|||
|
|
18 9.96247 9.01946 1.76932 1.6422
|
|||
|
|
19 8.93986 9.17187 5.5093 1.76932
|
|||
|
|
20 9.90751 9.19614 6.86165 1.76932
|
|||
|
|
21 9.46399 9.25974 5.5093 1.80864
|
|||
|
|
22 9.59455 9.27061 3.48554 1.80865
|
|||
|
|
23 9.27061 9.28947 3.62587 1.82653
|
|||
|
|
24 9.28947 9.46399 3.48554 1.82672
|
|||
|
|
25 5.33708 9.59455 4.45139 1.82672
|
|||
|
|
26 7.06034 9.66694 1.84306 1.84306
|
|||
|
|
27 7.73656 9.75675 5.27909 2.02513
|
|||
|
|
28 7.63973 9.85327 2.31555 2.02516
|
|||
|
|
29 6.36655 9.90751 8.90666 2.10647
|
|||
|
|
30 14.677 9.93972 2.28602 2.10649
|
|||
|
|
31 10.4903 9.96247 3.25149 2.12072
|
|||
|
|
32 12.7407 10.1104 8.77342 2.12078
|
|||
|
|
33 11.816 10.2824 5.27907 2.12171
|
|||
|
|
34 7.96614 10.3395 8.77343 2.12195
|
|||
|
|
35 14.123 10.3529 3.62583 2.12744
|
|||
|
|
36 13.8537 10.4113 1.82653 2.12748
|
|||
|
|
37 12.7834 10.4301 3.52234 2.13902
|
|||
|
|
38 11.7295 10.4903 8.51198 2.14761
|
|||
|
|
39 9.17187 10.6556 4.45137 2.1479
|
|||
|
|
40 9.25974 10.8325 2.286 2.15589
|
|||
|
|
41 8.53864 10.8505 2.31557 2.1559
|
|||
|
|
42 12.2757 10.9936 1.82672 2.16614
|
|||
|
|
43 9.19614 11.1405 1.82672 2.16614
|
|||
|
|
44 12.285 11.1911 4.19607 2.1834
|
|||
|
|
45 11.3941 11.2383 3.52227 2.1834
|
|||
|
|
46 11.2383 11.2731 3.25155 2.2569
|
|||
|
|
47 11.1911 11.3941 8.48674 2.286
|
|||
|
|
48 9.01946 11.7295 2.9381 2.28602
|
|||
|
|
49 10.4301 11.816 4.46091 2.31555
|
|||
|
|
50 10.4113 11.9017 2.96101 2.31557
|
|||
|
|
51 9.85327 12.2707 1.48094 2.9381
|
|||
|
|
52 10.1104 12.2757 1.48094 2.93811
|
|||
|
|
53 12.4375 12.285 6.78853 2.94315
|
|||
|
|
54 13.2213 12.4301 1.50078 2.94318
|
|||
|
|
55 13.0079 12.4375 7.34264 2.9609
|
|||
|
|
56 12.2707 12.4947 1.45733 2.96101
|
|||
|
|
57 15.1161 12.5853 4.04244 2.97348
|
|||
|
|
58 14.9137 12.6353 4.15722 2.97349
|
|||
|
|
59 12.6353 12.7407 2.1559 3.25149
|
|||
|
|
60 13.6293 12.7834 5.15483 3.25155
|
|||
|
|
61 14.7716 12.9445 7.38509 3.48554
|
|||
|
|
62 15.5726 13.0079 2.12748 3.48554
|
|||
|
|
63 13.9708 13.08 4.04239 3.52227
|
|||
|
|
64 9.93972 13.1749 5.15482 3.52234
|
|||
|
|
65 13.1749 13.1868 4.15707 3.62583
|
|||
|
|
66 13.3086 13.2119 2.1479 3.62587
|
|||
|
|
67 12.5853 13.2213 8.05311 4.04239
|
|||
|
|
68 10.9936 13.2784 7.07367 4.04244
|
|||
|
|
69 13.08 13.3086 2.97349 4.15707
|
|||
|
|
70 15.8367 13.3774 7.34269 4.15722
|
|||
|
|
71 15.1514 13.6293 2.12195 4.19607
|
|||
|
|
72 10.3395 13.8537 2.9609 4.23708
|
|||
|
|
73 8.96844 13.9708 4.23708 4.45137
|
|||
|
|
74 16.4956 13.9876 2.12078 4.45139
|
|||
|
|
75 13.1868 14.0991 2.97348 4.46091
|
|||
|
|
76 13.3774 14.123 2.94318 4.4612
|
|||
|
|
77 12.4947 14.1931 2.14761 4.57016
|
|||
|
|
78 12.9445 14.5169 2.93811 5.15482
|
|||
|
|
79 14.1931 14.677 2.10647 5.15483
|
|||
|
|
80 11.1405 14.7716 7.29453 5.27907
|
|||
|
|
81 10.6556 14.9137 2.10649 5.27909
|
|||
|
|
82 14.0991 15.1161 2.12072 5.5093
|
|||
|
|
83 15.2561 15.1514 2.12744 5.5093
|
|||
|
|
84 16.264 15.2561 7.0737 6.78834
|
|||
|
|
85 12.4301 15.535 8.05267 6.78853
|
|||
|
|
86 18.4223 15.5726 1.6422 6.86165
|
|||
|
|
87 13.2119 15.8367 2.12171 7.07367
|
|||
|
|
88 11.2731 16.0561 1.61071 7.0737
|
|||
|
|
89 19.1701 16.264 1.60332 7.29429
|
|||
|
|
90 13.9876 16.4956 4.4612 7.29453
|
|||
|
|
91 18.5154 16.7555 1.6422 7.34264
|
|||
|
|
92 10.8505 18.4223 1.60328 7.34269
|
|||
|
|
93 19.1384 18.5154 8.03386 7.38509
|
|||
|
|
94 16.7555 19.1384 1.57585 7.9062
|
|||
|
|
95 20.4351 19.1701 7.29429 7.90622
|
|||
|
|
96 25.6246 19.9068 6.78834 8.03386
|
|||
|
|
97 16.0561 20.4351 2.15589 8.05267
|
|||
|
|
98 24.0809 23.8824 4.57016 8.05311
|
|||
|
|
99 28.4196 24.0809 1.57585 8.1281
|
|||
|
|
100 19.9068 25.6246 1.61069 8.48674
|
|||
|
|
101 32.7884 27.6448 7.90622 8.51198
|
|||
|
|
102 27.6448 28.4196 2.94315 8.77342
|
|||
|
|
103 23.8824 32.7884 8.1281 8.77343
|
|||
|
|
104 33.984 33.984 7.9062 8.90666
|
|||
|
|
|
|||
|
|
|
|||
|
|
Occupied orbitals : Number of molecular orbitals : 15
|
|||
|
|
Occupied orbitals before localization Average : 10.7246073689; Median : 9.96246856898; Variance : 4.76852042161; Standard deviation : 2.18369421431
|
|||
|
|
Occupied orbitals after localization Average : 2.81209831019; Median : 2.16614172541; Variance : 2.76872900708; Standard deviation : 1.66394982108
|
|||
|
|
|
|||
|
|
|
|||
|
|
Core orbitals : Number of molecular orbitals : 6
|
|||
|
|
Core orbitalses before localization : Average : 11.2405228245; Median : 11.1272935327; Variance : 6.18776099006; Standard deviation : 2.48752105319
|
|||
|
|
Core orbitals after localization : Average : 2.051360763; Median : 2.08209120854; Variance : 0.0238434141109; Standard deviation : 0.154413128039
|
|||
|
|
|
|||
|
|
|
|||
|
|
Valence orbitals : Number of molecular orbitals : 9
|
|||
|
|
Valence orbitals before localization : Average : 10.3806637318; Median : 9.90751398072; Variance : 4.14484917241; Standard deviation : 2.03589026532
|
|||
|
|
Valence rbitals after localization : Average : 3.31925667498; Median : 2.18339939702; Variance : 4.10697160894; Standard deviation : 2.02656645806
|
|||
|
|
|
|||
|
|
|
|||
|
|
Virtual orbitals : Number of molecular orbitals : 89
|
|||
|
|
Virtual orbitals before localization : Average : 13.1370148252; Median : 12.5852795145; Variance : 34.5230933723; Standard deviation : 5.87563557177
|
|||
|
|
Virtual orbitals after localization : Average : 3.78443819941; Median : 2.97348487431; Variance : 6.20840518474; Standard deviation : 2.49166714967
|
|||
|
|
|
|||
|
|
+ qp set_file pyrimidine.localized
|
|||
|
|
+ case $1 in
|
|||
|
|
+ [[ -d pyrimidine.localized ]]
|
|||
|
|
+ ezfio set_file pyrimidine.localized
|
|||
|
|
+ case $1 in
|
|||
|
|
+ shift
|
|||
|
|
+ _ezfio_set_file pyrimidine.localized
|
|||
|
|
+ _require_first_argument pyrimidine.localized
|
|||
|
|
+ [[ -z pyrimidine.localized ]]
|
|||
|
|
+ return 0
|
|||
|
|
+ [[ ! -d pyrimidine.localized ]]
|
|||
|
|
+ export EZFIO_FILE=pyrimidine.localized
|
|||
|
|
+ EZFIO_FILE=pyrimidine.localized
|
|||
|
|
+ _ezfio_info 'Set file pyrimidine.localized'
|
|||
|
|
+ :
|
|||
|
|
+ return 0
|
|||
|
|
+ qp set determinants n_states 1
|
|||
|
|
+ case $1 in
|
|||
|
|
+ ezfio set determinants n_states 1
|
|||
|
|
+ case $1 in
|
|||
|
|
+ shift
|
|||
|
|
+ _ezfio_set determinants n_states 1
|
|||
|
|
+ _require_ezfio_file
|
|||
|
|
+ [[ -z pyrimidine.localized ]]
|
|||
|
|
+ [[ ! -d pyrimidine.localized ]]
|
|||
|
|
+ _require_first_argument determinants n_states 1
|
|||
|
|
+ [[ -z determinants ]]
|
|||
|
|
+ return 0
|
|||
|
|
+ _require_second_argument determinants n_states 1
|
|||
|
|
+ [[ -z n_states ]]
|
|||
|
|
+ [[ -z 1 ]]
|
|||
|
|
+ _ezfio_py set determinants n_states
|
|||
|
|
+ echo 1
|
|||
|
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
|
|||
|
|
+ return 0
|
|||
|
|
+ qp set determinants read_wf False
|
|||
|
|
+ case $1 in
|
|||
|
|
+ ezfio set determinants read_wf False
|
|||
|
|
+ case $1 in
|
|||
|
|
+ shift
|
|||
|
|
+ _ezfio_set determinants read_wf False
|
|||
|
|
+ _require_ezfio_file
|
|||
|
|
+ [[ -z pyrimidine.localized ]]
|
|||
|
|
+ [[ ! -d pyrimidine.localized ]]
|
|||
|
|
+ _require_first_argument determinants read_wf False
|
|||
|
|
+ [[ -z determinants ]]
|
|||
|
|
+ return 0
|
|||
|
|
+ _require_second_argument determinants read_wf False
|
|||
|
|
+ [[ -z read_wf ]]
|
|||
|
|
+ [[ -z False ]]
|
|||
|
|
+ echo False
|
|||
|
|
+ _ezfio_py set determinants read_wf
|
|||
|
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
|
|||
|
|
+ return 0
|
|||
|
|
+ qp set determinants s2_eig False
|
|||
|
|
+ case $1 in
|
|||
|
|
+ ezfio set determinants s2_eig False
|
|||
|
|
+ case $1 in
|
|||
|
|
+ shift
|
|||
|
|
+ _ezfio_set determinants s2_eig False
|
|||
|
|
+ _require_ezfio_file
|
|||
|
|
+ [[ -z pyrimidine.localized ]]
|
|||
|
|
+ [[ ! -d pyrimidine.localized ]]
|
|||
|
|
+ _require_first_argument determinants s2_eig False
|
|||
|
|
+ [[ -z determinants ]]
|
|||
|
|
+ return 0
|
|||
|
|
+ _require_second_argument determinants s2_eig False
|
|||
|
|
+ [[ -z s2_eig ]]
|
|||
|
|
+ [[ -z False ]]
|
|||
|
|
+ _ezfio_py set determinants s2_eig
|
|||
|
|
+ echo False
|
|||
|
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
|
|||
|
|
+ return 0
|
|||
|
|
+ qp set determinants n_det_max 1e8
|
|||
|
|
+ case $1 in
|
|||
|
|
+ ezfio set determinants n_det_max 1e8
|
|||
|
|
+ case $1 in
|
|||
|
|
+ shift
|
|||
|
|
+ _ezfio_set determinants n_det_max 1e8
|
|||
|
|
+ _require_ezfio_file
|
|||
|
|
+ [[ -z pyrimidine.localized ]]
|
|||
|
|
+ [[ ! -d pyrimidine.localized ]]
|
|||
|
|
+ _require_first_argument determinants n_det_max 1e8
|
|||
|
|
+ [[ -z determinants ]]
|
|||
|
|
+ return 0
|
|||
|
|
+ _require_second_argument determinants n_det_max 1e8
|
|||
|
|
+ [[ -z n_det_max ]]
|
|||
|
|
+ [[ -z 1e8 ]]
|
|||
|
|
+ echo 1e8
|
|||
|
|
+ _ezfio_py set determinants n_det_max
|
|||
|
|
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
|
|||
|
|
+ return 0
|
|||
|
|
+ qp run fci
|
|||
|
|
+ case $1 in
|
|||
|
|
+ which qp_run
|
|||
|
|
+ [[ 0 -eq 0 ]]
|
|||
|
|
+ COMMAND='qp_$@'
|
|||
|
|
+ eval 'qp_$@' pyrimidine.localized
|
|||
|
|
++ qp_run fci pyrimidine.localized
|
|||
|
|
0.02 % in 1 seconds
|
|||
|
|
50.00 % in 9 seconds
|
|||
|
|
16.67 % in 7 seconds
|
|||
|
|
9.09 % in 8 seconds
|
|||
|
|
4.76 % in 7 seconds
|
|||
|
|
2.44 % in 6 seconds
|
|||
|
|
1.23 % in 6 seconds
|
|||
|
|
0.62 % in 7 seconds
|
|||
|
|
0.31 % in 7 seconds
|
|||
|
|
0.16 % in 7 seconds
|
|||
|
|
0.08 % in 6 seconds
|
|||
|
|
0.04 % in 7 seconds
|
|||
|
|
0.02 % in 9 seconds
|
|||
|
|
0.01 % in 8 seconds
|
|||
|
|
10.45 % in 18 seconds
|
|||
|
|
0.00 % in 7 seconds
|
|||
|
|
4.58 % in 17 seconds
|
|||
|
|
|