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Merge branch 'dev' into features_python3

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This commit is contained in:
Anthony Scemama 2020-03-17 16:15:47 +01:00
commit a4331ec6e4
291 changed files with 218700 additions and 382926 deletions
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54
bin/qp_basis Executable file
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@ -0,0 +1,54 @@
#!/usr/bin/env python2
# -*- coding: utf-8 -*-
"""
Installs basis sets in the data directory from Basis Set Exchange.
Usage:
qp_basis list
qp_basis get BSE_BASIS
qp_basis install BSE_BASIS QP_BASIS
"""
from __future__ import print_function
import sys
import os
import subprocess
try:
from docopt import docopt
from qp_path import QP_ROOT
except ImportError:
print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
print("(`source ${QP_ROOT}/quantum_package.rc`)")
sys.exit(1)
def main(arguments):
"""Main function"""
if arguments["list"]:
os.system("bse list-basis-sets")
elif arguments["install"]:
bse_basis = arguments["BSE_BASIS"]
qp_basis = arguments["QP_BASIS"]
for character in """"[]{}()*&%$#!;:,<>?'|\\""":
if character in qp_basis:
print("Invalid character %s in QP_BASIS"%character)
sys.exit(1)
path = QP_ROOT+"/data/basis/"+qp_basis
os.system("bse get-basis --unc-spdf '%s' gamess_us > %s"%(bse_basis, path))
elif arguments["get"]:
bse_basis = arguments["BSE_BASIS"]
os.system("bse get-basis --unc-spdf '%s' gamess_us"%(bse_basis))
if __name__ == '__main__':
ARGS = docopt(__doc__)
main(ARGS)

1
bin/qp_reset
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@ -95,6 +95,7 @@ qp set_file $ezfio
if [[ $dets -eq 1 ]] ; then
rm --force -- ${ezfio}/determinants/n_det
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
fi
if [[ $mos -eq 1 ]] ; then

8
config/ifort_avx.cfg
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@ -9,14 +9,14 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################

8
config/ifort_avx_mpi.cfg
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@ -9,14 +9,14 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -march=corei7 -O2 -ip -ftz
FCFLAGS : -march=corei7 -O2 -ip -ftz
# Debugging flags

8
config/ifort_debug.cfg
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
@ -40,7 +40,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
@ -50,11 +50,11 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
FCFLAGS : -msse4.2 -C -fpe0 -implicitnone
# OpenMP flags

63
config/ifort_epyc.cfg
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@ -1,63 +0,0 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -march=core-avx2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -march=core-avx2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

8
config/ifort_mpi.cfg
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@ -9,14 +9,14 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags

99
configure vendored
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@ -1,4 +1,4 @@
#!/bin/bash
#!/bin/bash
#
# Quantum Package configuration script
#
@ -15,12 +15,13 @@ unset CCXX
export CC=gcc
# When updating version, update also etc files
# /!\ When updating version, update also etc files
EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v2.0.1/EZFIO-v2.0.1.tar.gz"
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
@ -44,7 +45,7 @@ Usage:
Options:
-c, --config=<file> Define a COMPILATION configuration file,
in "${QP_ROOT}/config/".
in "${QP_ROOT}/config/".
-h, --help Print the HELP message
-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
no support will be provided for the installation of
@ -72,7 +73,7 @@ function execute () {
while read -r line; do
echo " " $line
_command+="${line} ;"
done
done
sleep 1
echo ""
printf "\e[0;94m"
@ -86,7 +87,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto
while true ; do
case "$1" in
-c|--config)
-c|--config)
case "$2" in
"") help ; break;;
*) if [[ -f $2 ]] ; then
@ -95,15 +96,15 @@ while true ; do
error "error: configuration file $2 not found."
exit 1
fi
esac
esac
shift 2;;
-i|--install)
case "$2" in
"") help ; break;;
*) PACKAGES="${PACKAGE} $2"
esac
esac
shift 2;;
-h|-help|--help)
-h|-help|--help)
help
exit 0;;
--) shift ; break ;;
@ -177,6 +178,19 @@ function find_dir() {
}
# Extract EZFIO if needed
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
if [[ ${EZFIO} = $(not_found) ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file ${EZFIO_TGZ}
rm -rf ezfio
mv EZFIO ezfio
EOF
fi
if [[ "${PACKAGES}.x" != ".x" ]] ; then
printf "\e[0;31m"
echo ""
@ -223,7 +237,7 @@ EOF
./configure --prefix=$QP_ROOT && make -j 8
make install
EOF
elif [[ ${PACKAGE} = libcap ]] ; then
download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
@ -258,12 +272,14 @@ EOF
cd irpf90-*
make
EOF
elif [[ ${PACKAGE} = zeromq ]] ; then
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
execute << EOF
export CC=gcc
export CXX=g++
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file zeromq.tar.gz
rm zeromq.tar.gz
@ -289,7 +305,7 @@ EOF
cp f77_zmq_free.h "\${QP_ROOT}"/include
EOF
elif [[ ${PACKAGE} = ocaml ]] ; then
download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
@ -302,7 +318,7 @@ EOF
rm -rf ${HOME}/.opam
fi
export OPAMROOT=${HOME}/.opam
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
${QP_ROOT}/bin
@ -312,8 +328,8 @@ EOF
rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
#
# opam switch create ocaml-base-compiler.4.07.1
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
# opam switch create ocaml-base-compiler.4.10.0
opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
eval $(opam env)
opam install -y ${OCAML_PACKAGES} || exit 1
@ -322,37 +338,34 @@ EOF
# Conventional commands
execute << EOF
chmod +x "${QP_ROOT}"/external/opam_installer.sh
"${QP_ROOT}"/external/opam_installer.sh --no-backup
"${QP_ROOT}"/external/opam_installer.sh --no-backup
EOF
execute << EOF
rm --force ${QP_ROOT}/bin/opam
export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
echo ${QP_ROOT}/bin \
| sh ${QP_ROOT}/external/opam_installer.sh
| sh ${QP_ROOT}/external/opam_installer.sh
EOF
rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
# opam switch create ocaml-base-compiler.4.07.1 || exit 1
# opam switch create ocaml-base-compiler.4.10.0 || exit 1
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
eval $(opam env)
execute << EOF
opam install -y \${OCAML_PACKAGES} || exit 1
EOF
fi
elif [[ ${PACKAGE} = ezfio ]] ; then
download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz
elif [[ ${PACKAGE} = bse ]] ; then
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file ezfio.tar.gz
rm -rf ezfio
mv EZFIO-* ezfio
tar --gunzip --extract --file bse.tar.gz
pip install -e basis_set_exchange-*
EOF
elif [[ ${PACKAGE} = zlib ]] ; then
download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
@ -365,13 +378,13 @@ EOF
make && make install
EOF
elif [[ ${PACKAGE} = docopt ]] ; then
download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file docopt.tar.gz
tar --gunzip --extract --file docopt.tar.gz
mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
rm --recursive --force -- docopt-*/ docopt.tar.gz
EOF
@ -382,9 +395,9 @@ EOF
download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file resultsFile.tar.gz
mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/"
rm --recursive --force resultsFile-master resultsFile.tar.gz
tar --gunzip --extract --file resultsFile.tar.gz
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
rm --recursive --force resultsFile-* resultsFile.tar.gz
EOF
elif [[ ${PACKAGE} = bats ]] ; then
@ -392,7 +405,7 @@ EOF
download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar -zxf bats.tar.gz
tar -zxf bats.tar.gz
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
EOF
@ -458,12 +471,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then
fail
fi
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
if [[ ${EZFIO} = $(not_found) ]] ; then
error "EZFIO (ezfio) is not installed."
fail
fi
ZLIB=$(find_lib -lz)
if [[ ${ZLIB} = $(not_found) ]] ; then
error "Zlib (zlib) is not installed."
@ -492,6 +499,14 @@ echo " (__)\ )\/\. "
echo " ||----w | "
echo " || || "
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
echo ""
echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:"
echo ""
echo " ./configure -i bse"
echo ""
echo "This will enable the usage of qp_basis to install extra basis sets."
echo ""
echo ""
printf "\e[m\n"
@ -502,15 +517,15 @@ fi
if [[ -f ${QP_ROOT}/build.ninja ]] ; then
[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
else
else
echo ""
echo "${QP_ROOT}/build.ninja does not exist,"
echo "you need to specify the COMPILATION configuration file."
echo "See ./configure --help for more details."
echo "See ./configure --help for more details."
echo ""
fi
exit 0

282
data/basis/00_README.rst
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@ -1,278 +1,8 @@
# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal
${QP_ROOT}/data/basis contains basis set files. Install here the basis set
files you use regularly. GAMESS US format is required.
# File Name on EMSL BSE Description
Basis sets can be easily downloaded from the Basis Set Exchange Website
https://www.basissetexchange.org , or using the command-line tool they
provide.
3-21++g '3-21++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
3-21g '3-21G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
3-21gsp '3-21GSP' VDZD Valence Double Zeta
3-21++g_star '3-21++G*' VDZD Valence Double Zeta + Diffuse Functions + Polarization
3-21g_star '3-21G*' VDZP Valence Double Zeta + Polarization on Second Row Atoms
4-22gsp '4-22GSP' VDZD Valence Double Zeta
4-31g '4-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
5zp '5ZP' All-electron 5 zeta plus polarization functions.
6-311++g_2d_2p '6-311++G(2d,2p)' VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms
6-311g_2df_2pd '6-311G(2df,2pd)' VTZ2P Valence Triple Zeta + Double Polarization
6-311++g_3df_3pd '6-311++G(3df,3pd)' VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms
6-311g '6-311G' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
6-311+g_star '6-311+G*' VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms
6-311G_star '6-311G*' VTZP Valence Triple Zeta + Polarization on Nonhydrogen
6-311++g_star_star '6-311++G**' VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms
6-311G_star_star '6-311G**' VTZP Valence Triple Zeta + Polarization on All Atoms
6-31g_3df_3pd '6-31G(3df,3pd)' VDZ3P Valence Double Zeta + Triple Polarization on All Atoms
6-31++g '6-31++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
6-31g '6-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
6-31+g '6-31+G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms
6-31g-Blaudeau '6-31G-Blaudeau' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
6-31++g_star '6-31++G*' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
6-31+g_star '6-31+G*' VDZPD Valence Double Zeta + Polarization (Li-Ar)
6-31g_star '6-31G*' VDZP Valence Double Zeta + Polarization (Li-Ar)
6-31g_star-Blaudeau '6-31G*-Blaudeau' VDZP Valence Double Zeta + Polarization on All Atoms
6-31++g_star_star '6-31++G**' VDZPD Valence Double Zeta + Diffuse and Polarization Functions
6-31g_star_star '6-31G**' VDZP Valence Double Zeta + Polarization on All Atoms
6zp '6ZP' All-electron 6 zeta plus polarization functions
ano2_ames 'NASA Ames ANO2' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
ano_ames 'NASA Ames ANO' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
ano_bauschlicher 'Bauschlicher ANO' VQZ3P Valence Quadruple zeta + Polarization on All Atoms
ano-pvdz_ecp_bfd 'N/A' ANO Double Zeta basis set to be used with BFD pseudo-potentials
ano-pvqz_ecp_bfd 'N/A' ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials
ano-pvtz_ecp_bfd 'N/A' ANO Triple Zeta basis set to be used with BFD pseudo-potentials
ano-rcc 'ANO-RCC' full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality
apr-cc-pv_q+d_z 'apr-cc-pV(Q+d)Z' apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
aug-5zp 'A5ZP' All-electron augmented 5ZP.
aug-ano-pvdz_roos 'Roos Augmented Double Zeta ANO' VDZPD Valence Double Zeta + Polarization + Diffuse
aug-ano-pvtz_roos 'Roos Augmented Triple Zeta ANO' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
aug-cc-pcv5z 'aug-cc-pCV5Z' 5Z4PD Quintuple Zeta + Polarization + Diffuse
aug-cc-pcvdz 'aug-cc-pCVDZ' DZ2PD Double Zeta + Polarization + Diffuse on All Atoms
aug-cc-pcvqz 'aug-cc-pCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
aug-cc-pcv_t+d_z 'aug-cc-pCV(T+d)Z' Core-valence basis sets for second-row atoms (Al-Ar)
aug-cc-pcvtz 'aug-cc-pCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
aug-cc-pv_5+d_z 'aug-cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
aug-cc-pv5z 'aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
aug-cc-pv5z_ecp_bfd 'N/A' Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials
aug-cc-pv5z-pp 'aug-cc-pV5Z-PP' V5ZPD Valence Quintuple Zeta + Polarization on All Atoms
aug-cc-pv_6+d_z 'aug-cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
aug-cc-pv6z 'aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
aug-cc-pv_d+d_z 'aug-cc-pV(D+d)Z' VDZ2PD Valence Double Zeta + Polarization + Diffuse
aug-cc-pvdz 'aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse
aug-cc-pvdz_ecp_bfd 'N/A' Augmented Double Zeta basis set to be used with BFD pseudo-potentials
aug-cc-pvdz-pp 'aug-cc-pVDZ-PP' VDZPD Valence Double Zeta + Polarization on All Atoms
aug-cc-pv_q+d_z 'aug-cc-pV(Q+d)Z' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
aug-cc-pvqz 'aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
aug-cc-pvqz_ecp_bfd 'N/A' Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials
aug-cc-pvqz-nr 'aug-cc-pVQZ-NR' VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization
aug-cc-pvqz-pp 'aug-cc-pVQZ-PP' VQZPD Valence Quadruple Zeta + Polarization on All Atoms
aug-cc-pvqz_sbd 'SDB-aug-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
aug-cc-pv_t+d_z 'aug-cc-pV(T+d)Z' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
aug-cc-pvtz 'aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
aug-cc-pvtz_ecp_bfd 'N/A' Augmented Triple Zeta basis set to be used with BFD pseudo-potentials
aug-cc-pvtz-nr 'aug-cc-pVTZ-NR' VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
aug-cc-pvtz-pp 'aug-cc-pVTZ-PP' VTZPD Valence Triple Zeta + Polarization on All Atoms
aug-cc-pvtz_sbd 'SDB-aug-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
aug-cc-pwcv5z 'aug-cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization on All Atoms
aug-cc-pwcv5z-nr 'aug-cc-pwCV5Z-NR' V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
aug-cc-pwcvdz 'aug-cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core
aug-cc-pwcvqz 'aug-cc-pwCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
aug-cc-pwcvqz-nr 'aug-cc-pwCVQZ-NR' VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
aug-cc-pwcvtz 'aug-cc-pwCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
aug-cc-pwcvtz-nr 'aug-cc-pwCVTZ-NR' VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
aug-dzp 'ADZP' All-electron augmented DZP.
aug-pc-0 'aug-pc-0' N/A
aug-pc-1 'aug-pc-1' N/A
aug-pc-2 'aug-pc-2' N/A
aug-pc-3 'aug-pc-3' N/A
aug-pc-4 'aug-pc-4' N/A
aug-pcj-0_2006 'aug-pcJ-0_2006' N/A
aug-pcj-0 'aug-pcJ-0' N/A
aug-pcj-1_2006 'aug-pcJ-1_2006' N/A
aug-pcj-1 'aug-pcJ-1' N/A
aug-pcj-2_2006 'aug-pcJ-2_2006' N/A
aug-pcj-2 'aug-pcJ-2' N/A
aug-pcj-3_2006 'aug-pcJ-3_2006' N/A
aug-pcj-3 'aug-pcJ-3' N/A
aug-pcj-4_2006 'aug-pcJ-4_2006' N/A
aug-pcj-4 'aug-pcJ-4' N/A
aug-pcS-0 'aug-pcS-0' N/A
aug-pcS-1 'aug-pcS-1' N/A
aug-pcs-2 'aug-pcS-2' N/A
aug-pcs-3 'aug-pcS-3' N/A
aug-pcs-4 'aug-pcS-4' N/A
aug-pcseg-0 'aug-pcseg-0' Valence Double Zeta, Diffuse Augmented, DFT Optimized
aug-pcseg-1 'aug-pcseg-1' Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized
aug-pcseg-2 'aug-pcseg-2' Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized
aug-pcseg-3 'aug-pcseg-3' Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized
aug-pcseg-4 'aug-pcseg-4' Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized
aug-pcsseg-0 'aug-pcSseg-0' N/A
aug-pcsseg-1 'aug-pcSseg-1' N/A
aug-pcsseg-2 'aug-pcSseg-2' N/A
aug-pcsseg-3 'aug-pcSseg-3' N/A
aug-pcsseg-4 'aug-pcSseg-4' N/A
aug-pv7z 'aug-pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms
aug-qzp 'AQZP' All-electron augmented QZP.
aug-tzp 'ATZP' All-electron augmented TZP.
cc-pcv5z0 'cc-pCV5Z0' V5Z4P Valence Quintuple Zeta + Tight s and p functions
cc-pcv5z_ames 'NASA Ames cc-pCV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
cc-pcv5z 'cc-pCV5Z' N/A
cc-pcv6z 'cc-pCV6Z' correlation consistent core-valence sextuple-zeta basis sets for Al-Ar
cc-pcvdz 'cc-pCVDZ' DZP Double Zeta + Polarization + Tight Core
cc-pcvqz_ames 'NASA Ames cc-pCVQZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pcvqz 'cc-pCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core
cc-pcvtz_ames 'NASA Ames cc-pCVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pcvtz 'cc-pCVTZ' TZ2P Triple Zeta + Polarization + Tight Core
cc-pv_5+d_z 'cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
cc-pv5z_ames 'NASA Ames cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
cc-pv5z 'cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
cc-pv5z_ecp_bfd 'N/A' Quintuple Zeta basis set to be used with BFD pseudo-potentials
cc-pv5z-nr 'cc-pV5Z-NR' 5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization
cc-pv5z-pp 'cc-pV5Z-PP' cc-pV5Z-PP for Hf - Pt
cc-pv_6+d_z 'cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
cc-pv6z 'cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
cc-pv8z 'cc-pV8Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms
cc-pv9z 'cc-pV9Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms
cc-pv_d+d_z 'cc-pV(D+d)Z' VDZP Valence Double Zeta + Polarization on All Atoms
cc-pvdz 'cc-pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms
cc-pvdz_ecp_bfd 'N/A' Double Zeta basis set to be used with BFD pseudo-potentials
cc-pvdz-pp 'cc-pVDZ-PP' cc-pVDZ-PP for Hf - Pt
cc-pv_q+d_z 'cc-pV(Q+d)Z' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
cc-pvqz_ames 'NASA Ames cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
cc-pvqz 'cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
cc-pvqz_ecp_bfd 'N/A' Quadruple Zeta basis set to be used with BFD pseudo-potentials
cc-pvqz-nr 'cc-pVQZ-NR' QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization
cc-pvqz-pp 'cc-pVQZ-PP' N/A
cc-pvqz_sdb 'SDB-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
cc-pv_t+d_z+ 'cc-pV(T+d)Z+' cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms.
cc-pv_t+d_z 'cc-pV(T+d)Z' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pvtz_ames 'NASA Ames cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pvtz+ 'cc-pVTZ+' cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set.
cc-pvtz 'cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pvtz_ecp_bfd 'N/A' Triple Zeta basis set to be used with BFD pseudo-potentials
cc-pvtz-nr 'cc-pVTZ-NR' TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
cc-pvtz-pp 'cc-pVTZ-PP' cc-pVTZ-PP for Hf - Pt
cc-pvtz_sdb 'SDB-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
cc-pwcv5z 'cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization + Tight Core
cc-pwcv5z-nr 'cc-pwCV5Z-NR' 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
cc-pwcv5z-pp 'cc-pwCV5Z-PP' cc-pwCV5Z-PP for Hf - Pt
cc-pwcvdz 'cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core
cc-pwcvdz-pp 'cc-pwCVDZ-PP' N/A
cc-pwcvqz 'cc-pwCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core
cc-pwcvqz-nr 'cc-pwCVQZ-NR' QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
cc-pwcvqz-pp 'cc-pwCVQZ-PP' N/A
cc-pwcvtz 'cc-pwCVTZ' TZ2P Triple Zeta + Polarization + Tight Core
cc-pwcvtz-nr 'cc-pwCVTZ-NR' TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
chipman-dzp 'Chipman DZP' DZP Double Zeta + Polarization
chipman-dzp+diffuse 'Chipman DZP + Diffuse' DZPD Double Zeta + Polarization + Diffuse
d-aug-cc-pv5z 'd-aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
d-aug-cc-pv6z 'd-aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
d-aug-cc-pvdz 'd-aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse
d-aug-cc-pvqz 'd-aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
d-aug-cc-pvtz 'd-aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
def2-qzvpd 'Def2-QZVPD' def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions
def2-qzvp 'Def2-QZVP' N/A
def2-qzvppd 'Def2-QZVPPD' def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
def2-qzvpp 'Def2-QZVPP' N/A
def2-svpd 'Def2-SVPD' def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions
def2-sv_p 'Def2-SV(P)' N/A
def2-svp 'Def2-SVP' N/A
def2-tzvpd 'Def2-TZVPD' def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions
def2-tzvp 'Def2-TZVP' N/A
def2-tzvppd 'Def2-TZVPPD' def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
def2-tzvpp 'Def2-TZVPP' N/A
dunning_tz 'TZ (Dunning)' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
dz_dunning 'DZ (Dunning)' DZ Double Zeta: 2 Functions/AO
dz_dunning-hay 'DZ + Double Rydberg (Dunning-Hay)' DZ2R Double Zeta + Double Rydberg Functions
dzpd_dunning 'DZP + Diffuse (Dunning)' DZPD Double Zeta + Polarization + Diffuse
dzp_dunning 'DZP (Dunning)' DZP Double Zeta + Polarization on All Atoms
dzp 'DZP' All-electron double zeta plus polarization functions.
dzpr_dunning 'DZP + Rydberg (Dunning)' DZP1R Double Zeta + Polarization on All Atoms
dzq 'DZQ' N/A
dzr_dunning 'DZ + Rydberg (Dunning)' DZ1R Double Zeta: 2 Functions/AO
dzvp2 'DZVP2 (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT
dzvp 'DZVP (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT
ecp10mdf 'ECP10MDF' N/A
ecp60mdf 'ECP60MDF' N/A
iglo-ii 'IGLO-II' VDZP Valence Double Zeta + Polarization on All Atoms
iglo-iii 'IGLO-III' VTZP Valence Triple Zeta + Polarization on All Atoms
jul-cc-pv_d+d_z 'jul-cc-pV(D+d)Z' jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
jul-cc-pv_q+d_z 'jul-cc-pV(Q+d)Z' jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
jul-cc-pv_t+d_z 'jul-cc-pV(T+d)Z' jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
jun-cc-pv_d+d_z 'jun-cc-pV(D+d)Z' jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
jun-cc-pv_q+d_z 'jun-cc-pV(Q+d)Z' jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
jun-cc-pv_t+d_z 'jun-cc-pV(T+d)Z' jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
lanl08d 'LANL08d' Uncontracted basis + Polarization + Diffuse ECP
lanl08f 'LANL08(f)' uncontracted basis set + f polarization
lanl08 'LANL08' Uncontracted basis set
lanl08+ 'LANL08+' uncontracted basis set + diffuse d function
lanl2dzdp_ecp 'LANL2DZdp ECP' DZP Double Zeta + Polarization + Diffuse ECP
lanl2dz_ecp 'LANL2DZ ECP' DZ Double Zeta Basis Set designed for an ECP
lanl2dz_mod 'modified LANL2DZ' transition-metal LANL2DZ basis sets including optimized outer p functions
lanl2tzf 'LANL2TZ(f)' TZ triple zeta basis set designed for an ECP + f polarization
lanl2tz 'LANL2TZ' N/A
lanl2tz+ 'LANL2TZ+' TZ triple zeta basis set designed for an ECP + diffuse d function
m6-31g 'm6-31G' Improved 6-31G basis set for first-row transition metals
maug-cc-pv_d+d_z 'maug-cc-pV(D+d)Z' maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z.
maug-cc-pvdz 'maug-cc-pVDZ' maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ.
maug-cc-pv_q+d_z 'maug-cc-pV(Q+d)Z' maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z.
maug-cc-pvqz 'maug-cc-pVQZ' maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ
maug-cc-pv_t+d_z 'maug-cc-pV(T+d)Z' Minimally augmented cc-pV(T+d)Z
maug-cc-pvtz 'maug-cc-pVTZ' maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ.
may-cc-pv_q+d_z 'may-cc-pV(Q+d)Z' may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
may-cc-pv_t+d_z 'may-cc-pV(T+d)Z' may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
mb_ecp_hay-wadt 'Hay-Wadt MB (n+1) ECP' MB Minimal Basis Set designed for an ECP
mg3s 'MG3S' MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set.
midi_bang 'MIDI!' VDZP Valence Double Zeta + Polarization on some atoms
midi_huzinaga 'MIDI (Huzinaga)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
mini_huzinaga 'MINI (Huzinaga)' MB Minimal Basis: 1 Function/AO
mini 'MINI (Scaled)' MB Minimal Basis: 1 Function/AO
pv6z 'pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
pv7z 'pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms
pvdz_ahlrichs 'Ahlrichs pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms
pvtz_gamess 'GAMESS PVTZ' VTZP Valence Triple Zeta + Polarization on All Atoms
pvtz_sadlej 'Sadlej pVTZ' VTZ2P Valence Triple zeta + Polarization on All Atoms
qzp 'QZP' All-electron quadruple zeta plus polarization functions.
rlc_ecp_stuttgart 'Stuttgart RLC ECP' DZ Double Zeta Basis Set designed for an ECP
rsc_ano_ecp_stuttgart 'Stuttgart RSC ANO/ECP' QZ Quadruple Zeta Basis Set designed for an ECP
rsc_ecp_stuttgart 'Stuttgart RSC 1997 ECP' DZ Double Zeta Basis Set designed for an ECP
sbkjc_p_2d 'SBKJC Polarized (p,2d) - LFK' N/A
sto-2g 'STO-2G' MB Minimal Basis: 1 Function/AO
sto-3g_star 'STO-3G*' MBP Minimal Basis + Polarization on second row
sto-3g 'STO-3G' MB Minimal Basis: 1 Function/AO
sto-6g_star 'STO-6G' MB Minimal Basis: 1 Function/AO
sv_binning-curtiss 'Binning/Curtiss SV' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
sv_dunning-hay 'SV (Dunning-Hay)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
svp_binning-curtiss 'Binning/Curtiss SVP' VDZP Valence Double Zeta + Polarization
svpd_dunning-hay 'SVP + Diffuse (Dunning-Hay)' VDZPD Valence Double Zeta + Polarization + Diffuse
svpdr 'SVP + Diffuse + Rydberg' VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg
svp_dunning-hay 'SVP (Dunning-Hay)' VDZP Valence Double Zeta + Polarization on All Atoms
svpr_dunning-hay 'SVP + Rydberg (Dunning-Hay)' VDZP1R Valence Double Zeta + Polarization + Rydberg
svr_dunning-hay 'SV + Rydberg (Dunning-Hay)' VDZ1R Valence Double Zeta + Diffuse Rydberg Functions
svrr_dunning-hay 'SV + Double Rydberg (Dunning-Hay)' Valence Double Zeta + Double Rydberg Functions
tzp 'TZP' All-electron triple zeta plus polarization functions.
tzv_ahlrichs 'Ahlrichs TZV' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
tzvp 'TZVP (DFT Orbital)' VTZP Valence Triple Zeta + Polarization designed for DFT
ugbs 'UGBS' UGBS basis by de Castro and Jorge
uncontracted_1_partridge 'Partridge Uncontracted 1' 1D UNCONTR Uncontracted (s,p) Sets (Smallest)
uncontracted_2_partridge 'Partridge Uncontracted 2' 1D UNCONTR Uncontracted (s,p) Sets (Intermediate)
uncontracted_3_partridge 'Partridge Uncontracted 3' 1D UNCONTR Uncontracted (s,p) Sets (Large)
uncontracted_4_partridge 'Partridge Uncontracted 4' 1D UNCONTR Uncontracted (s,p) Sets (Large)
vdz_ahlrichs 'Ahlrichs VDZ' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
vdz_ecp_hay-wadt 'Hay-Wadt VDZ (n+1) ECP' VDZ Valence Double Zeta designed for an ECP
vdz_sbkjc_ecp 'SBKJC VDZ ECP' VDZ Valence Double Zeta designed for an ECP
vtz_ahlrichs 'Ahlrichs VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
vtz_binning-curtiss 'Binning/Curtiss VTZ' VTZ Valence Triple Zeta: 3 Functions/valence AO
vtz_gamess 'GAMESS VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Valence Triple Zeta: 3 Functions/Valence AO
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
# ; vim::nowrap
In addition, you can use the qp_basis tool to install new basis sets.

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data/basis/3-21++g
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HYDROGEN
S 2
1 5.4471780 0.1562850
2 0.8245470 0.9046910
S 1
1 0.1831920 1.0000000
S 1
1 0.0360000 1.0000000
LITHIUM
S 3
1 36.8382000 0.0696686
2 5.4817200 0.3813460
3 1.1132700 0.6817020
S 2
1 0.5402050 -0.2631270
2 0.1022550 1.1433900
P 2
1 0.5402050 0.1615460
2 0.1022550 0.9156630
S 1
1 0.0285650 1.0000000
P 1
1 0.0285650 1.0000000
S 1
1 0.0074000 1.0000000
P 1
1 0.0074000 1.0000000
BERYLLIUM
S 3
1 71.8876000 0.0644263
2 10.7289000 0.3660960
3 2.2220500 0.6959340
S 2
1 1.2954800 -0.4210640
2 0.2688810 1.2240700
P 2
1 1.2954800 0.2051320
2 0.2688810 0.8825280
S 1
1 0.0773500 1.0000000
P 1
1 0.0773500 1.0000000
S 1
1 0.0207000 1.0000000
P 1
1 0.0207000 1.0000000
BORON
S 3
1 116.4340000 0.0629605
2 17.4314000 0.3633040
3 3.6801600 0.6972550
S 2
1 2.2818700 -0.3686620
2 0.4652480 1.1994400
P 2
1 2.2818700 0.2311520
2 0.4652480 0.8667640
S 1
1 0.1243280 1.0000000
P 1
1 0.1243280 1.0000000
S 1
1 0.0315000 1.0000000
P 1
1 0.0315000 1.0000000
CARBON
S 3
1 172.2560000 0.0617669
2 25.9109000 0.3587940
3 5.5333500 0.7007130
S 2
1 3.6649800 -0.3958970
2 0.7705450 1.2158400
P 2
1 3.6649800 0.2364600
2 0.7705450 0.8606190
S 1
1 0.1958570 1.0000000
P 1
1 0.1958570 1.0000000
S 1
1 0.0438000 1.0000000
P 1
1 0.0438000 1.0000000
NITROGEN
S 3
1 242.7660000 0.0598657
2 36.4851000 0.3529550
3 7.8144900 0.7065130
S 2
1 5.4252200 -0.4133010
2 1.1491500 1.2244200
P 2
1 5.4252200 0.2379720
2 1.1491500 0.8589530
S 1
1 0.2832050 1.0000000
P 1
1 0.2832050 1.0000000
S 1
1 0.0639000 1.0000000
P 1
1 0.0639000 1.0000000
OXYGEN
S 3
1 322.0370000 0.0592394
2 48.4308000 0.3515000
3 10.4206000 0.7076580
S 2
1 7.4029400 -0.4044530
2 1.5762000 1.2215600
P 2
1 7.4029400 0.2445860
2 1.5762000 0.8539550
S 1
1 0.3736840 1.0000000
P 1
1 0.3736840 1.0000000
S 1
1 0.0845000 1.0000000
P 1
1 0.0845000 1.0000000
FLUORINE
S 3
1 413.8010000 0.0585483
2 62.2446000 0.3493080
3 13.4340000 0.7096320
S 2
1 9.7775900 -0.4073270
2 2.0861700 1.2231400
P 2
1 9.7775900 0.2466800
2 2.0861700 0.8523210
S 1
1 0.4823830 1.0000000
P 1
1 0.4823830 1.0000000
S 1
1 0.1076000 1.0000000
P 1
1 0.1076000 1.0000000
NEON
S 3
1 515.7240000 0.0581430
2 77.6538000 0.3479510
3 16.8136000 0.7107140
S 2
1 12.4830000 -0.4099220
2 2.6645100 1.2243100
P 2
1 12.4830000 0.2474600
2 2.6645100 0.8517430
S 1
1 0.6062500 1.0000000
P 1
1 0.6062500 1.0000000
S 1
1 0.1300000 1.0000000
P 1
1 0.1300000 1.0000000
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0076000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
S 1
1 0.0146000 1.0000000
P 1
1 0.0146000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
S 1
1 0.0318000 1.0000000
P 1
1 0.0318000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
S 1
1 0.0331000 1.0000000
P 1
1 0.0331000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
S 1
1 0.0348000 1.0000000
P 1
1 0.0348000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
S 1
1 0.0405000 1.0000000
P 1
1 0.0405000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 0.0483000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
S 1
1 0.0600000 1.0000000
P 1
1 0.0600000 1.0000000
POTASSIUM
S 3
1 1721.1755000 0.0648747
2 260.0163300 0.3808593
3 56.6245540 0.6773681
S 3
1 71.5572000 -0.1093429
2 15.4389400 0.1130640
3 4.4745510 0.9462575
P 3
1 71.5572000 0.1339654
2 15.4389400 0.5302673
3 4.4745510 0.5117992
S 3
1 4.1212750 -0.2699730
2 1.1886210 0.3646323
3 0.3756740 0.8107533
P 3
1 4.1212750 0.0199492
2 1.1886210 0.4340213
3 0.3756740 0.6453226
S 2
1 0.2445770 -0.2688250
2 0.0389720 1.1289830
P 2
1 0.2445770 0.0003081
2 0.0389720 0.9998787
S 1
1 0.0160630 1.0000000
P 1
1 0.0160630 1.0000000
S 1
1 0.0047000 1.0000000
P 1
1 0.0047000 1.0000000
CALCIUM
S 3
1 1915.4348000 0.0646240
2 289.5332400 0.3798380
3 63.1063520 0.6783290
S 3
1 80.3974400 -0.1093030
2 17.3307500 0.1089000
3 5.0836240 0.9492770
P 3
1 80.3974400 0.1354330
2 17.3307500 0.5372220
3 5.0836240 0.5018040
S 3
1 4.7822290 -0.2816070
2 1.4625580 0.3410510
3 0.4792230 0.8381040
P 3
1 4.7822290 0.0190090
2 1.4625580 0.4360380
3 0.4792230 0.6386710
S 2
1 0.4396820 -0.2697050
2 0.0591300 1.1132930
P 2
1 0.4396820 0.0003080
2 0.0591300 0.9998960
S 1
1 0.0238970 1.0000000
P 1
1 0.0238970 1.0000000
S 1
1 0.0071000 1.0000000
P 1
1 0.0071000 1.0000000

241
data/basis/3-21++g_star
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@ -1,241 +0,0 @@
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0076000 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
S 1
1 0.0146000 1.0000000
P 1
1 0.0146000 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
S 1
1 0.0318000 1.0000000
P 1
1 0.0318000 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
S 1
1 0.0331000 1.0000000
P 1
1 0.0331000 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
S 1
1 0.0348000 1.0000000
P 1
1 0.0348000 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
S 1
1 0.0405000 1.0000000
P 1
1 0.0405000 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 0.0483000 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
S 1
1 0.0600000 1.0000000
P 1
1 0.0600000 1.0000000
D 1
1 0.8500000 1.0000000

2813
data/basis/3-21g
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209
data/basis/3-21g_star
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@ -1,209 +0,0 @@
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
D 1
1 0.8500000 1.0000000

335
data/basis/3-21gsp
View File

@ -1,335 +0,0 @@
HYDROGEN
S 2
1 4.50036231 0.15631167
2 0.68128924 0.90466909
S 1
1 0.15137639 1.0000000
HELIUM
S 2
1 13.62310172 0.17525420
2 1.99894370 0.89346310
S 1
1 0.38294258 1.0000000
LITHIUM
S 3
1 261.70980712 0.02718392
2 39.38599444 0.19946919
3 8.90009112 0.84471834
S 2
1 2.4055052 0.5668080
2 0.7056404 0.4969321
P 2
1 2.4055052 -0.0003168
2 0.7056404 1.0002034
S 1
1 0.0477987 1.0000000
P 1
1 0.0477987 1.0000000
BERYLLIUM
S 3
1 503.79744442 0.02656239
2 75.82361701 0.19608914
3 17.18781371 0.84744314
S 2
1 4.7133022 0.5525236
2 1.4188020 0.5089785
P 2
1 4.7133022 -0.0093932
2 1.4188020 1.0061113
S 1
1 0.1045489 1.0000000
P 1
1 0.1045489 1.0000000
BORON
S 3
1 338.23459961 0.03374414
2 50.98058060 0.23775108
3 11.39060370 0.81212145
S 2
1 0.5671686 0.2264994
2 0.1423699 0.8250854
P 2
1 0.5671686 0.4391700
2 0.1423699 0.6809589
S 1
1 3.0318278 1.0000000
P 1
1 3.0318278 1.0000000
CARBON
S 3
1 499.24042249 0.03330322
2 75.25419194 0.23617745
3 16.86538669 0.81336259
S 2
1 0.8973948 0.2400857
2 0.2174677 0.8160376
P 2
1 0.8973948 0.4621468
2 0.2174677 0.6652910
S 1
1 4.5266045 1.0000000
P 1
1 4.5266045 1.0000000
NITROGEN
S 3
1 693.92431602 0.03294106
2 104.60302038 0.23480293
3 23.49023698 0.81448223
S 2
1 1.2906896 0.2487678
2 0.3074229 0.8099703
P 2
1 1.2906896 0.4766938
2 0.3074229 0.6545521
S 1
1 6.3345667 1.0000000
P 1
1 6.3345667 1.0000000
OXYGEN
S 3
1 910.10034975 0.03280967
2 137.19711335 0.23422391
3 30.85279077 0.81490980
S 2
1 1.7288589 0.2738966
2 0.3995477 0.7911244
P 2
1 1.7288589 0.4815575
2 0.3995477 0.6544786
S 1
1 8.3506598 1.0000000
P 1
1 8.3506598 1.0000000
FLUORINE
S 3
1 1162.26781448 0.03263225
2 175.21411023 0.23347259
3 39.44340117 0.81551836
S 2
1 0.5074697 0.7810006
2 2.2356275 0.2875295
P 2
1 0.5074697 0.6514899
2 2.2356275 0.4876855
S 1
1 10.6990817 1.0000000
P 1
1 10.6990817 1.0000000
NEON
S 3
1 1451.46006052 0.03243674
2 218.80907282 0.23265762
3 49.29660639 0.81620225
S 2
1 0.6313923 0.7759737
2 2.8144747 0.2945506
P 2
1 0.6313923 0.6484726
2 2.8144747 0.4928525
S 1
1 13.3889540 1.0000000
P 1
1 13.3889540 1.0000000
SODIUM
S 3
1 7320.01017255 0.02330366
2 1099.21475690 0.17562017
3 248.47102766 0.86488331
S 3
1 68.1051728 0.3540283
2 20.8661276 0.5735751
3 6.4946014 0.1673502
P 3
1 68.1051728 0.0462077
2 20.8661276 0.2134710
3 6.4946014 0.8276304
S 2
1 2.0250827 0.5518979
2 0.6063515 0.5101106
P 2
1 2.0250827 0.6104457
2 0.6063515 0.4887760
S 1
1 0.0420443 1.0000000
P 1
1 0.0420443 1.0000000
MAGNESIUM
S 3
1 9468.12001271 0.02306231
2 1421.53310401 0.17358024
3 321.28960847 0.86656933
S 3
1 88.0806445 0.3278306
2 27.0170116 0.5707361
3 8.5871857 0.1985993
P 3
1 88.0806445 0.0456736
2 27.0170116 0.2108545
3 8.5871857 0.8281090
S 2
1 2.7439323 0.4841054
2 0.8579011 0.5735537
P 2
1 2.7439323 0.6090629
2 0.8579011 0.4838957
S 1
1 0.0720620 1.0000000
P 1
1 0.0720620 1.0000000
ALUMINUM
S 3
1 11793.72923854 0.02289401
2 1770.45604036 0.17213922
3 400.06339907 0.86776492
S 3
1 109.6400702 0.3105346
2 33.6478488 0.5666240
3 10.8373747 0.2211995
P 3
1 109.6400702 0.0451815
2 33.6478488 0.2092805
3 10.8373747 0.8284277
S 2
1 3.5254310 0.4406920
2 1.1426148 0.6125828
P 2
1 3.5254310 0.6117759
2 1.1426148 0.4758892
S 1
1 0.1132940 1.0000000
P 1
1 0.1132940 1.0000000
SILICON
S 3
1 13955.62828382 0.02280973
2 2094.81304780 0.17143469
3 473.12990622 0.86836878
S 3
1 129.4740398 0.3061627
2 39.6916235 0.5663350
3 12.8265855 0.2259984
P 3
1 129.4740398 0.0228097
2 39.6916235 0.2097172
3 12.8265855 0.8279136
S 2
1 4.2220107 0.4376679
2 1.4174756 0.6125188
P 2
1 4.2220107 0.6281427
2 1.4174756 0.4536954
S 1
1 0.1638884 1.0000000
P 1
1 0.1638884 1.0000000
PHOSPHORUS
S 3
1 15151.94544206 0.02286522
2 2274.34114677 0.17211413
3 513.08292993 0.86787870
S 3
1 139.8203604 0.3270060
2 42.6622982 0.5743894
3 13.5916282 0.1952971
P 3
1 139.8203604 0.0228652
2 42.6622982 0.2145737
3 13.5916282 0.8251566
S 2
1 4.4731734 0.5288481
2 1.5583886 0.5196746
P 2
1 4.4731734 0.6843779
2 1.5583886 0.3881232
S 1
1 0.2203438 1.0000000
P 1
1 0.2203438 1.0000000
SULFUR
S 3
1 12715.98885260 0.02351515
2 1909.10567091 0.17838697
3 429.10047704 0.86294128
S 3
1 115.2856604 0.4539866
2 34.5442995 0.5613456
3 10.4321074 0.0647941
P 3
1 115.2856604 0.0508694
2 34.5442995 0.2501660
3 10.4321074 0.7988686
S 2
1 0.7834588 0.1604044
2 0.2143250 0.8748423
P 2
1 0.7834588 0.3429796
2 0.2143250 0.7527595
S 1
1 3.2298061 1.0000000
P 1
1 3.2298061 1.0000000
CHLORINE
S 3
1 14500.35608106 0.02344138
2 2176.80649430 0.17792925
3 488.98549689 0.86335580
S 3
1 131.1386603 0.4530395
2 39.2194217 0.5631736
3 11.8894499 0.0636309
P 3
1 131.1386603 0.0509077
2 39.2194217 0.2500132
3 11.8894499 0.7986268
S 2
1 0.8699623 0.2313082
2 0.2462718 0.8137426
P 2
1 0.8699623 0.3970012
2 0.2462718 0.7022388
S 1
1 3.7221385 1.0000000
P 1
1 3.7221385 1.0000000
ARGON
S 3
1 16573.92190582 0.02334667
2 2487.85495144 0.17728956
3 558.59858877 0.86391334
S 3
1 149.6098098 0.4474468
2 44.6949256 0.5662798
3 13.6070650 0.0667210
P 3
1 149.6098098 0.0505754
2 44.6949256 0.2494461
3 13.6070650 0.7988248
S 2
1 1.0080542 0.2633373
2 0.2877699 0.7855456
P 2
1 1.0080542 0.4261746
2 0.2877699 0.6751394
S 1
1 4.3095468 1.0000000
P 1
1 4.3095468 1.0000000

401
data/basis/4-22gsp
View File

@ -1,401 +0,0 @@
HYDROGEN
S 2
1 13.01072961 0.13140985
2 1.96226117 0.92113973
S 2
1 0.44453873 0.52276833
2 0.12194975 0.54767537
HELIUM
S 2
1 38.35494849 0.14069699
2 5.76890973 0.91521787
S 2
1 1.23994099 0.51813571
2 0.29757820 0.56557984
LITHIUM
S 4
1 6.22125269 0.78078507
2 22.26326619 0.24241842
3 97.91236393 0.05071977
4 651.92839884 0.00665110
S 2
1 0.6332111 0.4493916
2 1.9317406 0.6032110
P 2
1 0.6332111 0.9782011
2 1.9317406 0.0311949
S 2
1 0.0724516 0.5053142
2 0.0281069 0.5343244
P 2
1 0.0724516 0.5607442
2 0.0281069 0.5041073
BERYLLIUM
S 4
1 1281.42397277 0.00638749
2 192.45605825 0.04892235
3 43.77835437 0.23614153
4 12.28075755 0.78695107
S 2
1 3.8605221 0.5829254
2 1.2886152 0.4686491
P 2
1 3.8605221 0.0490595
2 1.2886152 0.9651129
S 2
1 0.1803211 0.4747599
2 0.0590865 0.5785516
P 2
1 0.1803211 0.6556898
2 0.0590865 0.4276269
BORON
S 4
1 14.79897262 0.77662984
2 53.13843475 0.24686659
3 233.85790611 0.05163985
4 1556.51868555 0.00681146
S 2
1 4.5729469 0.7318617
2 1.4651351 0.3145084
P 2
1 4.5729469 0.2130000
2 1.4651351 0.8427725
S 2
1 0.3951872 0.4119663
2 0.1115842 0.6519406
P 2
1 0.3951872 0.5213535
2 0.1115842 0.5875077
CARBON
S 4
1 2324.66403640 0.00663675
2 349.22183834 0.05032142
3 79.30064261 0.24296909
4 22.00625885 0.78100128
S 2
1 2.0355583 0.2977252
2 6.7042043 0.7508876
P 2
1 2.0355583 0.8331265
2 6.7042043 0.2307614
S 2
1 0.1660944 0.6202031
2 0.5944799 0.4464955
P 2
1 0.1660944 0.5650697
2 0.5944799 0.5457846
NITROGEN
S 4
1 3386.19941553 0.00641147
2 508.59363913 0.04868181
3 115.40912068 0.23762421
4 31.91269701 0.78678387
S 2
1 2.8366964 0.3040602
2 9.6071525 0.7472116
P 2
1 2.8366964 0.8351146
2 9.6071525 0.2312800
S 2
1 0.2325638 0.6084392
2 0.8408824 0.4597622
P 2
1 0.2325638 0.5526279
2 0.8408824 0.5597836
OXYGEN
S 4
1 4530.85789482 0.00629477
2 680.44844407 0.04781525
3 154.30182625 0.23478343
4 42.51652760 0.78995730
S 2
1 12.6632599 0.7578720
2 3.6103608 0.2949348
P 2
1 12.6632599 0.2311675
2 3.6103608 0.8382198
S 2
1 1.0750598 0.5134954
2 0.2913296 0.5580519
P 2
1 1.0750598 0.5643707
2 0.2913296 0.5510987
FLUORINE
S 4
1 5968.40531277 0.00615808
2 896.22492628 0.04681854
3 203.09522485 0.23139253
4 55.77547708 0.79364873
S 2
1 4.6027811 0.2970974
2 16.4624365 0.7573727
P 2
1 4.6027811 0.8412919
2 16.4624365 0.2293523
S 2
1 0.3637554 0.5353187
2 1.3640929 0.5379498
P 2
1 0.3637554 0.5474636
2 1.3640929 0.5704022
NEON
S 4
1 7685.45939082 0.79717471
2 1153.90851265 0.22813533
3 261.31379877 0.04587396
4 71.53455115 0.00602839
S 2
1 20.9439475 0.7532955
2 5.7822049 0.3027628
P 2
1 20.9439475 0.2271806
2 5.7822049 0.8440254
S 2
1 1.7042004 0.5484446
2 0.4490377 0.5259749
P 2
1 1.7042004 0.5753751
2 0.4490377 0.5442607
SODIUM
S 4
1 59005.87155763 0.00473939
2 8843.17387951 0.03779888
3 2008.73059640 0.19013983
4 561.94736148 0.83239318
S 4
1 176.5722672 0.1226989
2 60.1103246 0.3167733
3 21.9587185 0.4707106
4 8.2902129 0.2096890
P 4
1 176.5722672 0.0136228
2 60.1103246 0.0559976
3 21.9587185 0.2458706
4 8.2902129 0.7716632
S 3
1 3.1369111 0.1587859
2 1.1623525 0.7083180
3 0.4171313 0.1868763
P 3
1 3.1369111 0.4099224
2 1.1623525 0.4832793
3 0.4171313 0.2477755
S 1
1 0.0416068 1.0000000
P 1
1 0.0416068 1.0000000
MAGNESIUM
S 4
1 72842.35243521 0.00470575
2 10916.45507428 0.03764326
3 2479.23513566 0.18879433
4 692.83977420 0.83367701
S 4
1 217.0903788 0.1188871
2 73.6784602 0.3113488
3 26.8830790 0.4717284
4 10.1758059 0.2178335
P 4
1 217.0903788 0.0133111
2 73.6784602 0.0555474
3 26.8830790 0.2461046
4 10.1758059 0.7715388
S 3
1 3.8880574 0.1453501
2 1.4842146 0.7266953
3 0.5645307 0.1744478
P 3
1 3.8880574 0.4284675
2 1.4842146 0.4810072
3 0.5645307 0.2179877
S 1
1 0.0708322 1.0000000
P 1
1 0.0708322 1.0000000
ALUMINUM
S 4
1 62847.68542369 0.00475706
2 9420.16948493 0.03784895
3 2138.10104481 0.19058192
4 595.28581279 0.83227640
S 4
1 184.4777021 0.1703426
2 61.5733733 0.4072904
3 22.1491792 0.4473109
4 7.8443532 0.0886034
P 4
1 184.4777021 0.0148341
2 61.5733733 0.0588009
3 22.1491792 0.2651506
4 7.8443532 0.7596923
S 2
1 2.8455438 0.5718592
2 1.0270284 0.4732452
P 2
1 2.8455438 0.6363301
2 1.0270284 0.4352139
S 2
1 0.1999730 0.4559291
2 0.0642240 0.5986403
P 2
1 0.1999730 0.4834448
2 0.0642240 0.6057942
SILICON
S 4
1 77268.41073923 0.00471727
2 11581.04064378 0.03765241
3 2628.14424648 0.18908175
4 731.10993167 0.83369708
S 4
1 226.1265206 0.1610288
2 75.3450220 0.3941669
3 27.0908642 0.4578323
4 9.6842061 0.1016937
P 4
1 226.1265206 0.0143163
2 75.3450220 0.0581309
3 27.0908642 0.2628431
4 9.6842061 0.7612441
S 2
1 3.5630530 0.5334106
2 1.3210938 0.5098776
P 2
1 3.5630530 0.6397580
2 1.3210938 0.4280609
S 2
1 0.2954805 0.4421500
2 0.0929931 0.6137126
P 2
1 0.2954805 0.5146211
2 0.0929931 0.5784446
PHOSPHORUS
S 4
1 92357.70879877 0.00468580
2 13842.04110935 0.03749475
3 3140.72424901 0.18789116
4 872.93283981 0.83483671
S 4
1 269.4195861 0.1551819
2 89.5849593 0.3860613
3 32.1873117 0.4639498
4 11.5763431 0.1101390
P 4
1 269.4195861 0.0139519
2 89.5849593 0.0577296
3 32.1873117 0.2615857
4 11.5763431 0.7620385
S 2
1 4.3027893 0.5134948
2 1.6297293 0.5280782
P 2
1 4.3027893 0.6477859
2 1.6297293 0.4168122
S 2
1 0.4006409 0.4350584
2 0.1255322 0.6209085
P 2
1 0.4006409 0.5381355
2 0.1255322 0.5559010
SULFUR
S 4
1 105207.77721164 0.00466626
2 15767.60700913 0.03738270
3 3576.84913332 0.18716417
4 992.96958124 0.83557729
S 4
1 305.5446294 0.1563136
2 101.2488590 0.3900735
3 36.3191855 0.4627498
4 13.0656717 0.1057229
P 4
1 305.5446294 0.0138950
2 101.2488590 0.0581229
3 36.3191855 0.2632335
4 13.0656717 0.7604021
S 2
1 4.8771489 0.5422624
2 1.8794445 0.4978607
P 2
1 4.8771489 0.6744959
2 1.8794445 0.3860830
S 2
1 0.4998451 0.4784587
2 0.1519600 0.5816080
P 2
1 0.4998451 0.5649462
2 0.1519600 0.5333847
CHLORINE
S 4
1 117980.86046310 0.00465032
2 17681.61590091 0.03728028
3 4010.11959383 0.18659505
4 1111.87202959 0.83618135
S 4
1 341.0574740 0.1588526
2 112.6038045 0.3965106
3 40.3147357 0.4599213
4 14.4871015 0.0989003
P 4
1 341.0574740 0.0138855
2 112.6038045 0.0586718
3 40.3147357 0.2651769
4 14.4871015 0.7585583
S 2
1 5.4173765 0.5836808
2 2.1070388 0.4551476
P 2
1 5.4173765 0.7052671
2 2.1070388 0.3515798
S 2
1 0.6031114 0.5091668
2 0.1819077 0.5521544
P 2
1 0.6031114 0.5920643
2 0.1819077 0.5068226
ARGON
S 4
1 131046.47324332 0.00463624
2 19639.52538669 0.03718266
3 4453.13641931 0.18611062
4 1233.16552904 0.83671117
S 4
1 377.0737869 0.1619051
2 124.0361793 0.4037553
3 44.3153241 0.4562757
4 15.9007400 0.0914914
P 4
1 377.0737869 0.0138856
2 124.0361793 0.0592987
3 44.3153241 0.2670314
4 15.9007400 0.7567962
S 2
1 5.9481629 0.6304498
2 2.3138920 0.4070714
P 2
1 5.9481629 0.7371651
2 2.3138920 0.3163721
S 2
1 0.7074051 0.4777357
2 0.2141649 0.5248880
P 2
1 0.7074051 0.6193969
2 0.2141649 0.5361868

357
data/basis/4-31g
View File

@ -1,254 +1,231 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 4-31G
! Description: 4-31G valence double-zeta basis set
! Role: orbital
! Version: 1 (Data from Gaussian 09)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 18.7311370 0.0334946
2 2.8253944 0.2347269
3 0.6401217 0.8137573
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612778 1.0000000
1 0.1612777588E+00 1.0000000
HELIUM
S 3
1 38.4216340 0.0237660
2 5.7780300 0.1546790
3 1.2417740 0.4696300
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640 1.0000000
LITHIUM
S 5
1 275.3944400 0.00612185
2 41.4351750 0.04511296
3 9.3669938 0.19269415
4 2.5377253 0.46854421
5 0.7466365 0.44060752
S 2
1 0.7345643 -0.2525368
2 0.0871980 1.0973408
P 2
1 0.7345643 0.1435917
2 0.0871980 0.9478030
S 1
1 0.0404387 1.0000000
P 1
1 0.0404387 1.0000000
BERYLLIUM
S 5
1 554.0100000 0.00540997
2 83.2631000 0.04025150
3 18.8635000 0.17685800
4 5.1778200 0.45255900
5 1.5560200 0.47029300
S 2
1 1.4417525 -0.4774290
2 0.3018611 1.2474500
P 2
1 1.4417525 0.2011420
2 0.3018611 0.8844830
S 1
1 0.1009614 1.0000000
P 1
1 0.1009614 1.0000000
1 0.2979640000E+00 1.0000000
BORON
S 4
1 330.7528500 0.0179942
2 49.8438650 0.1246937
3 11.1170540 0.4343354
4 2.9227243 0.5609794
1 0.3307528520E+03 0.1799417960E-01
2 0.4984386500E+02 0.1246937000E+00
3 0.1111705350E+02 0.4343353750E+00
4 0.2922724310E+01 0.5609793740E+00
S 3
1 5.6812646 -0.1303871
2 1.4544046 -0.2514344
3 0.4283786 1.2051292
P 3
1 5.6812646 0.0637429
2 1.4544046 0.2761331
3 0.4283786 0.7773866
1 0.5681264621E+01 -0.1303870779E+00
2 0.1454404593E+01 -0.2514343898E+00
3 0.4283785757E+00 0.1205129199E+01
S 1
1 0.1442192 1.0000000
1 0.1442191733E+00 0.1000000000E+01
P 3
1 0.5681264621E+01 0.6374292252E-01
2 0.1454404593E+01 0.2761330531E+00
3 0.4283785757E+00 0.7773865962E+00
P 1
1 0.1442192 1.0000000
1 0.1442191733E+00 0.1000000000E+01
CARBON
S 4
1 486.9669300 0.0177258
2 73.3710940 0.1234787
3 16.4134580 0.4338754
4 4.3449836 0.5615042
1 0.4869669280E+03 0.1772582290E-01
2 0.7337109420E+02 0.1234778670E+00
3 0.1641345790E+02 0.4338754000E+00
4 0.4344983560E+01 0.5615041970E+00
S 3
1 8.6735253 -0.1213837
2 2.0966193 -0.2273385
3 0.6046513 1.1851739
P 3
1 8.6735253 0.0635454
2 2.0966193 0.2982678
3 0.6046513 0.7621032
1 0.8673525310E+01 -0.1213837487E+00
2 0.2096619260E+01 -0.2273384975E+00
3 0.6046513290E+00 0.1185173917E+01
S 1
1 0.1835578 1.0000000
1 0.1835578298E+00 0.1000000000E+01
P 3
1 0.8673525310E+01 0.6354538411E-01
2 0.2096619260E+01 0.2982677571E+00
3 0.6046513290E+00 0.7621032281E+00
P 1
1 0.1835578 1.0000000
1 0.1835578298E+00 0.1000000000E+01
NITROGEN
S 4
1 671.2795000 0.0175982511
2 101.2017000 0.1228462410
3 22.6999700 0.4337821410
4 6.0406090 0.5614182170
1 0.6712795030E+03 0.1759825111E-01
2 0.1012016620E+03 0.1228462411E+00
3 0.2269996590E+02 0.4337821414E+00
4 0.6040609000E+01 0.5614182175E+00
S 3
1 12.3935997 -0.1174893
2 2.9223828 -0.2139940
3 0.8325281 1.1745021
P 3
1 12.3935997 0.0640203
2 2.9223828 0.3112026
3 0.8325281 0.7527482
1 0.1239359972E+02 -0.1174892991E+00
2 0.2922382831E+01 -0.2139940162E+00
3 0.8325280768E+00 0.1174502111E+01
S 1
1 0.2259640 1.0000000
1 0.2259641730E+00 0.1000000000E+01
P 3
1 0.1239359972E+02 0.6402034433E-01
2 0.2922382831E+01 0.3112025551E+00
3 0.8325280768E+00 0.7527482393E+00
P 1
1 0.2259640 1.0000000
1 0.2259641730E+00 0.1000000000E+01
OXYGEN
S 4
1 883.2728600 0.0175506
2 133.1292800 0.1228292
3 29.9064080 0.4348836
4 7.9786772 0.5600108
1 0.8832728600E+03 0.1755062799E-01
2 0.1331292800E+03 0.1228292230E+00
3 0.2990640790E+02 0.4348835838E+00
4 0.7978677160E+01 0.5600108038E+00
S 3
1 16.1944470 -0.1134010
2 3.7800860 -0.1772865
3 1.0709836 1.1504079
P 3
1 16.1944470 0.0685453
2 3.7800860 0.3312254
3 1.0709836 0.7346079
1 0.1619444664E+02 -0.1134010029E+00
2 0.3780086022E+01 -0.1772864659E+00
3 0.1070983575E+01 0.1150407929E+01
S 1
1 0.2838798 1.0000000
1 0.2838798407E+00 0.1000000000E+01
P 3
1 0.1619444664E+02 0.6854527471E-01
2 0.3780086022E+01 0.3312254350E+00
3 0.1070983575E+01 0.7346078781E+00
P 1
1 0.2838798 1.0000000
1 0.2838798407E+00 0.1000000000E+01
FLUORINE
S 4
1 1126.1630000 0.0174758
2 169.7432000 0.1225230
3 38.1815100 0.4349990
4 10.2120400 0.5598120
1 0.1126162690E+04 0.1747576090E-01
2 0.1697431570E+03 0.1225230890E+00
3 0.3818151120E+02 0.4349985020E+00
4 0.1021203590E+02 0.5598121670E+00
S 3
1 21.4953700 -0.1110570
2 4.9897780 -0.1683220
3 1.4035740 1.1436260
P 3
1 21.4953700 0.0698880
2 4.9897780 0.3393880
3 1.4035740 0.7279590
1 0.2149536670E+02 -0.1110570795E+00
2 0.4989777570E+01 -0.1683221018E+00
3 0.1403573860E+01 0.1143625555E+01
S 1
1 0.3730318 1.0000000
1 0.3730318350E+00 0.1000000000E+01
P 3
1 0.2149536670E+02 0.6988875080E-01
2 0.4989777570E+01 0.3393875100E+00
3 0.1403573860E+01 0.7279589810E+00
P 1
1 0.3730318 1.0000000
1 0.3730318350E+00 0.1000000000E+01
NEON
S 4
1 1397.9321000 0.017423805
2 210.7697800 0.122272745
3 47.4672570 0.435014232
4 12.7226260 0.559714642
1 0.1397932080E+04 0.1742380540E-01
2 0.2107697810E+03 0.1222727450E+00
3 0.4746725690E+02 0.4350142320E+00
4 0.1272262630E+02 0.5597146420E+00
S 3
1 27.2130330 -0.1096094
2 6.2941344 -0.1641249
3 1.7600513 1.1401516
P 3
1 27.2130330 0.0704403
2 6.2941344 0.3439930
3 1.7600513 0.7245150
1 0.2721303320E+02 -0.1096094387E+00
2 0.6294134350E+01 -0.1641248895E+00
3 0.1760051250E+01 0.1140151586E+01
S 1
1 0.4618670 1.0000000
1 0.4618669920E+00 0.1000000000E+01
P 3
1 0.2721303320E+02 0.7044030668E-01
2 0.6294134350E+01 0.3439930469E+00
3 0.1760051250E+01 0.7245149598E+00
P 1
1 0.4618670 1.0000000
1 0.4618669920E+00 0.1000000000E+01
PHOSPHORUS
S 4
1 3018.6718000 0.0185213137
2 455.1271210 0.129904864
3 102.3147300 0.455100288
4 27.61784730 0.533131861
1 0.3018671780E+04 0.1852131372E-01
2 0.4551271210E+03 0.1299048642E+00
3 0.1023147300E+03 0.4551002886E+00
4 0.2761784730E+02 0.5331318617E+00
S 4
1 114.4294010 -0.0247503
2 26.5822959 -0.1350925
3 7.8718889 0.2277361
4 2.4878572 0.8755931
P 4
1 114.4294010 0.0274140
2 26.5822959 0.1690791
3 7.8718889 0.4691021
4 2.4878572 0.5181531
1 0.1144294010E+03 -0.2475029613E-01
2 0.2658229590E+02 -0.1350924601E+00
3 0.7871888900E+01 0.2277360802E+00
4 0.2487857250E+01 0.8755931169E+00
S 3
1 50.7506190 -0.0451192
2 1.6728624 -0.8504730
3 0.6210974 1.5962858
P 3
1 50.7506190 0.0037791
2 1.6728624 -0.0463438
3 0.6210974 1.0339443
1 0.5075061900E+02 -0.4511922338E-01
2 0.1672862420E+01 -0.8504729971E+00
3 0.6210974120E+00 0.1596285863E+01
S 1
1 0.1670160 1.0000000
1 0.1670160070E+00 0.1000000000E+01
P 4
1 0.1144294010E+03 0.2741400255E-01
2 0.2658229590E+02 0.1690791423E+00
3 0.7871888900E+01 0.4691020899E+00
4 0.2487857250E+01 0.5181530600E+00
P 3
1 0.5075061900E+02 0.3779071215E-02
2 0.1672862420E+01 -0.4634384093E-01
3 0.6210974120E+00 0.1033944300E+01
P 1
1 0.1670160 1.0000000
1 0.1670160070E+00 0.1000000000E+01
SULFUR
S 4
1 3442.1244000 0.0184921
2 518.9131000 0.1298220
3 116.6909000 0.4550418
4 31.5716470 0.5330084
1 0.3442124410E+04 0.1849212362E-01
2 0.5189131000E+03 0.1298220221E+00
3 0.1166909030E+03 0.4550417874E+00
4 0.3157164720E+02 0.5330083565E+00
S 4
1 127.4405800 -0.0272646
2 29.7476670 -0.1424834
3 8.8346642 0.2597043
4 2.8173898 0.8525473
P 4
1 127.4405800 0.0291520
2 29.7476670 0.1779597
3 8.8346642 0.4836237
4 2.8173898 0.4942553
1 0.1274405760E+03 -0.2726461062E-01
2 0.2974766730E+02 -0.1424834151E+00
3 0.8834664280E+01 0.2597043522E+00
4 0.2817389820E+01 0.8525472955E+00
S 3
1 3.7291854 -0.2775315
2 1.4067702 -0.4576435
3 0.5481100 1.4316843
P 3
1 3.7291854 -0.0337509
2 1.4067702 0.1457110
3 0.5481100 0.8982887
1 0.3729185370E+01 -0.2775315250E+00
2 0.1406770170E+01 -0.4576434583E+00
3 0.5481099690E+00 0.1431684280E+01
S 1
1 0.1703809 1.0000000
1 0.1703809050E+00 0.1000000000E+01
P 4
1 0.1274405760E+03 0.2915199954E-01
2 0.2974766730E+02 0.1779596763E+00
3 0.8834664280E+01 0.4836237127E+00
4 0.2817389820E+01 0.4942553027E+00
P 3
1 0.3729185370E+01 -0.3375092634E-01
2 0.1406770170E+01 0.1457110452E+00
3 0.5481099690E+00 0.8982887442E+00
P 1
1 0.1703809 1.0000000
1 0.1703809050E+00 0.1000000000E+01
CHLORINE
S 4
1 3910.3026000 0.0183794
2 589.5518000 0.1291401
3 132.5939200 0.4540448
4 35.9035420 0.5344394
1 0.3910302690E+04 0.1837943112E-01
2 0.5895518070E+03 0.1291401232E+00
3 0.1325939240E+03 0.4540448906E+00
4 0.3590354250E+02 0.5344394367E+00
S 4
1 147.7653500 -0.0267433
2 34.5060750 -0.1446911
3 10.2864710 0.2517035
4 3.3111473 0.8598203
P 4
1 147.7653500 0.0288645
2 34.5060750 0.1779647
3 10.2864710 0.4869998
4 3.3111473 0.4890184
1 0.1477653530E+03 -0.2674332303E-01
2 0.3450607530E+02 -0.1446911822E+00
3 0.1028647150E+02 0.2517035693E+00
4 0.3311147380E+01 0.8598203819E+00
S 3
1 4.2802849 -0.2703963
2 1.6410167 -0.3416297
3 0.6144785 1.3500245
P 3
1 4.2802849 -0.0367028
2 1.6410167 0.1918492
3 0.6144785 0.8643376
1 0.4280284910E+01 -0.2703962754E+00
2 0.1641016670E+01 -0.3416297195E+00
3 0.6144785030E+00 0.1350024482E+01
S 1
1 0.1956594 1.0000000
1 0.1956594110E+00 0.1000000000E+01
P 4
1 0.1477653530E+03 0.2886446881E-01
2 0.3450607530E+02 0.1779646701E+00
3 0.1028647150E+02 0.4869998072E+00
4 0.3311147380E+01 0.4890184502E+00
P 3
1 0.4280284910E+01 -0.3670288514E-01
2 0.1641016670E+01 0.1918492422E+00
3 0.6144785030E+00 0.8643376818E+00
P 1
1 0.1956594 1.0000000
1 0.1956594110E+00 0.1000000000E+01
$END

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@ -1,385 +1,398 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-311G(2df,2pd)
! Description: 6-311G(2df,2pd)
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.3258400 1.0000000
1 0.325840 1.000000
S 1
1 0.1027410 1.0000000
1 0.102741 1.000000
P 1
1 1.5000000 1.0000000
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
1 0.3750000 1.0000000
D 1
1 1.0000000 1.0000000
1 1.0000 1.000000
HELIUM
S 3
1 98.1243000 0.0287452
2 14.7689000 0.2080610
3 3.3188300 0.8376350
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.8740470 1.0000000
1 0.874047 1.000000
S 1
1 0.2445640 1.0000000
1 0.244564 1.000000
P 1
1 1.5000000 1.0000000
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
1 0.3750000 1.0000000
D 1
1 2.0000000 1.0000000
1 2.0000 1.000000
LITHIUM
S 6
1 900.4600000 0.00228704
2 134.4330000 0.0176350
3 30.4365000 0.0873434
4 8.6263900 0.2809770
5 2.4833200 0.6587410
6 0.3031790 0.1187120
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.8689000 0.0933293
2 0.8569240 0.9430450
3 0.2432270 -0.0027983
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
P 3
1 4.8689000 0.0327661
2 0.8569240 0.1597920
3 0.2432270 0.8856670
S 1
1 0.0635070 1.0000000
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.0000000
S 1
1 0.0243683 1.0000000
1 0.0635070 1.000000
P 1
1 0.0243683 1.0000000
1 0.0243683 1.000000
D 1
1 0.4000000 1.0000000
1 0.4000000 1.0000000
D 1
1 0.1000000 1.0000000
1 0.1000000 1.0000000
F 1
1 0.1500000 1.0000000
1 0.1500000 1.0000000
BERYLLIUM
S 6
1 1682.8000000 0.00228574
2 251.7150000 0.0175938
3 57.4116000 0.0863315
4 16.5171000 0.2818350
5 4.8536400 0.6405940
6 0.6268630 0.1444670
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.3093800 0.1086210
2 1.7407500 0.9273010
3 0.4858160 -0.0029717
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
P 3
1 8.3093800 0.0361344
2 1.7407500 0.2169580
3 0.4858160 0.8418390
S 1
1 0.1636130 1.0000000
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.1636130 1.0000000
S 1
1 0.0567285 1.0000000
1 0.163613 1.000000
P 1
1 0.0567285 1.0000000
1 0.0567285 1.000000
D 1
1 0.5100000 1.0000000
1 0.5100000 1.0000000
D 1
1 0.1275000 1.0000000
1 0.1275000 1.0000000
F 1
1 0.2600000 1.0000000
1 0.2600000 1.0000000
BORON
S 6
1 2858.8900000 0.00215375
2 428.1400000 0.0165823
3 97.5282000 0.0821870
4 27.9693000 0.2766180
5 8.2157700 0.6293160
6 1.1127800 0.1737700
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.2415000 0.1174430
2 3.0016600 0.9180020
3 0.9128560 -0.0026510
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
P 3
1 13.2415000 0.0418100
2 3.0016600 0.2365750
3 0.9128560 0.8162140
S 1
1 0.3154540 1.0000000
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.3154540 1.0000000
S 1
1 0.0988563 1.0000000
1 0.315454 1.000000
P 1
1 0.0988563 1.0000000
1 0.0988563 1.000000
D 1
1 0.8020000 1.0000000
1 0.8020000 1.0000000
D 1
1 0.2005000 1.0000000
1 0.2005000 1.0000000
F 1
1 0.5000000 1.0000000
1 0.5000000 1.0000000
CARBON
S 6
1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.9642000 0.1146600
2 4.8033100 0.9199990
3 1.4593300 -0.0030307
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
P 3
1 20.9642000 0.0402487
2 4.8033100 0.2375940
3 1.4593300 0.8158540
S 1
1 0.4834560 1.0000000
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.0000000
S 1
1 0.1455850 1.0000000
1 0.4834560 1.000000
P 1
1 0.1455850 1.0000000
1 0.1455850 1.000000
D 1
1 1.2520000 1.0000000
1 1.2520000 1.0000000
D 1
1 0.3130000 1.0000000
1 0.3130000 1.0000000
F 1
1 0.8000000 1.0000000
1 0.8000000 1.0000000
NITROGEN
S 6
1 6293.4800000 0.00196979
2 949.0440000 0.0149613
3 218.7760000 0.0735006
4 63.6916000 0.2489370
5 18.8282000 0.6024600
6 2.7202300 0.2562020
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.6331000 0.1119060
2 7.0261400 0.9216660
3 2.1120500 -0.0025692
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
P 3
1 30.6331000 0.0383119
2 7.0261400 0.2374030
3 2.1120500 0.8175920
S 1
1 0.6840090 1.0000000
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.6840090 1.0000000
S 1
1 0.2008780 1.0000000
1 0.684009 1.000000
P 1
1 0.2008780 1.0000000
1 0.200878 1.000000
D 1
1 1.8260000 1.0000000
1 1.8260000 1.0000000
D 1
1 0.4565000 1.0000000
1 0.4565000 1.0000000
F 1
1 1.0000000 1.0000000
1 1.0000000 1.0000000
OXYGEN
S 6
1 8588.5000000 0.00189515
2 1297.2300000 0.0143859
3 299.2960000 0.0707320
4 87.3771000 0.2400010
5 25.6789000 0.5947970
6 3.7400400 0.2808020
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.1175000 0.1138890
2 9.6283700 0.9208110
3 2.8533200 -0.0032745
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
P 3
1 42.1175000 0.0365114
2 9.6283700 0.2371530
3 2.8533200 0.8197020
S 1
1 0.9056610 1.0000000
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.9056610 1.0000000
S 1
1 0.2556110 1.0000000
1 0.905661 1.000000
P 1
1 0.2556110 1.0000000
1 0.255611 1.000000
D 1
1 2.5840000 1.0000000
1 2.5840000 1.0000000
D 1
1 0.6460000 1.0000000
1 0.6460000 1.0000000
F 1
1 1.4000000 1.0000000
1 1.4000000 1.0000000
FLUORINE
S 6
1 11427.1000000 0.00180093
2 1722.3500000 0.0137419
3 395.7460000 0.0681334
4 115.1390000 0.2333250
5 33.6026000 0.5890860
6 4.9190100 0.2995050
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.4441000 0.1145360
2 12.6323000 0.9205120
3 3.7175600 -0.0033780
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
P 3
1 55.4441000 0.0354609
2 12.6323000 0.2374510
3 3.7175600 0.8204580
S 1
1 1.1654500 1.0000000
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.1654500 1.0000000
S 1
1 0.3218920 1.0000000
1 1.165450 1.000000
P 1
1 0.3218920 1.0000000
1 0.321892 1.000000
D 1
1 3.5000000 1.0000000
1 3.5000000 1.0000000
D 1
1 0.8750000 1.0000000
1 0.8750000 1.0000000
F 1
1 1.8500000 1.0000000
1 1.8500000 1.0000000
NEON
S 6
1 13995.7000000 0.00183276
2 2117.1000000 0.0138827
3 490.4250000 0.0680687
4 143.8330000 0.2313280
5 41.9265000 0.5858900
6 6.1568400 0.3058830
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.1211000 0.1191490
2 15.8350000 0.9173750
3 4.6732600 -0.0040584
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
P 3
1 69.1211000 0.0356574
2 15.8350000 0.2394770
3 4.6732600 0.8184610
S 1
1 1.4575600 1.0000000
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.4575600 1.0000000
S 1
1 0.3970570 1.0000000
1 1.457560 1.000000
P 1
1 0.3970570 1.0000000
1 0.397057 1.000000
D 1
1 4.6080000 1.0000000
1 4.6080000 1.0000000
D 1
1 1.1520000 1.0000000
1 1.1520000 1.0000000
F 1
1 2.5000000 1.0000000
1 2.5000000 1.0000000
POTASSIUM
S 6
1 182594.0000000 0.000227747
2 27369.0000000 0.00176640
3 6229.1700000 0.00919497
4 1764.5800000 0.03745510
5 577.0510000 0.12204500
6 210.2490000 0.29899000
1 182594. 0.000227747
2 27369.0 0.00176640
3 6229.17 0.00919497
4 1764.58 0.03745510
5 577.051 0.12204500
6 210.249 0.29899000
S 2
1 82.6178000 0.4051470
2 33.2332000 0.2925320
1 82.6178 0.405147
2 33.2332 0.292532
S 1
1 8.1064900 1.0000000
1 8.10649 1.000000
S 1
1 3.3340300 1.0000000
1 3.33403 1.000000
S 1
1 0.8455440 1.0000000
1 0.845544 1.000000
S 1
1 0.3282160 1.0000000
1 0.3282160 1.000000
S 1
1 0.0364035 1.0000000
1 0.0364035 1.000000
S 1
1 0.0176463 1.0000000
1 0.0176463 1.000000
P 3
1 891.0540000 0.00218429
2 211.0160000 0.0175891
3 67.6714000 0.0817775
1 891.054 0.00218429
2 211.016 0.0175891
3 67.6714 0.0817775
P 3
1 25.2715000 0.2456560
2 10.1390000 0.4339840
3 4.2018600 0.3623770
1 25.2715 0.245656
2 10.1390 0.433984
3 4.20186 0.362377
P 1
1 1.6250700 1.0000000
1 1.62507 1.000000
P 1
1 0.6437700 1.0000000
1 0.64377 1.000000
P 1
1 0.2461300 1.0000000
1 0.24613 1.000000
P 1
1 0.0454400 1.0000000
1 0.04544 1.000000
P 1
1 0.0161600 1.0000000
1 0.01616 1.000000
D 3
1 13.3700000 0.0316016
2 3.4210000 0.1568790
3 1.0630000 0.3905820
1 13.37 0.0316016
2 3.421 0.156879
3 1.063 0.390582
D 1
1 0.4580000 1.0000000
1 0.4580000 1.0000000
D 1
1 0.1145000 1.0000000
1 0.1145000 1.0000000
F 1
1 1.1100000 1.0000000
1 1.1100000 1.0000000
CALCIUM
S 6
1 202699.0000000 0.000222964
2 30382.5000000 0.00172932
3 6915.0800000 0.00900226
4 1959.0200000 0.0366699
5 640.9360000 0.1194100
6 233.9770000 0.2918250
1 202699. 0.000222964
2 30382.5 0.00172932
3 6915.08 0.00900226
4 1959.02 0.0366699
5 640.936 0.119410
6 233.977 0.291825
S 2
1 92.2892000 0.4044150
2 37.2545000 0.2963130
1 92.2892 0.404415
2 37.2545 0.296313
S 1
1 9.1319800 1.0000000
1 9.13198 1.000000
S 1
1 3.8177900 1.0000000
1 3.81779 1.000000
S 1
1 1.0493500 1.0000000
1 1.04935 1.000000
S 1
1 0.4286600 1.0000000
1 0.428660 1.000000
S 1
1 0.0628226 1.0000000
1 0.0628226 1.000000
S 1
1 0.0260162 1.0000000
1 0.0260162 1.000000
P 3
1 1019.7600000 0.00205986
2 241.5960000 0.01665010
3 77.6370000 0.07776460
1 1019.76 0.00205986
2 241.596 0.01665010
3 77.6370 0.07776460
P 3
1 29.1154000 0.2418060
2 11.7626000 0.4325780
3 4.9228900 0.3673250
1 29.1154 0.241806
2 11.7626 0.432578
3 4.92289 0.367325
P 1
1 1.9064500 1.0000000
1 1.90645 1.000000
P 1
1 0.7369000 1.0000000
1 0.73690 1.000000
P 1
1 0.2764200 1.0000000
1 0.27642 1.000000
P 1
1 0.0602700 1.0000000
1 0.06027 1.000000
P 1
1 0.0179100 1.0000000
1 0.01791 1.000000
D 3
1 15.0800000 0.0368947
2 3.9260000 0.1778200
3 1.2330000 0.4255130
1 15.08 0.0368947
2 3.926 0.1778200
3 1.233 0.4255130
D 1
1 0.5200000 1.0000000
1 0.5200000 1.0000000
D 1
1 0.1300000 1.0000000
1 0.1300000 1.0000000
F 1
1 1.3300000 1.0000000
1 1.3300000 1.0000000
$END

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data/basis/6-31g-Blaudeau
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POTASSIUM
S 6
1 31478.7000000 0.00398387
2 4726.8900000 0.03050180
3 1075.4300000 0.15073800
4 303.3980000 0.51912900
5 98.3271000 1.03670000
6 33.6362000 0.76399000
S 3
1 65.6392000 -0.2824260
2 7.3162600 1.6914900
3 2.8902600 1.2965300
S 3
1 4.5459700 -0.00763436
2 0.7040410 0.0256357
3 0.2826690 0.0166069
S 1
1 0.0290582 1.0000000
S 1
1 0.0121116 1.0000000
P 5
1 361.2250000 0.0209065
2 84.6702000 0.1504360
3 26.4691000 0.5544010
4 9.2658100 1.0409000
5 3.3423400 0.6782530
P 3
1 1.6354600 0.2409020
2 0.8319680 0.2994240
3 0.4368420 0.4460790
P 1
1 0.1798370 1.0000000
D 3
1 10.0700000 0.0480790
2 2.5580000 0.2162930
3 0.7968000 0.4236910
CALCIUM
S 6
1 35138.7000000 0.00394825
2 5276.4100000 0.0302342
3 1200.4700000 0.1495200
4 338.7180000 0.5159730
5 109.8540000 1.0339500
6 37.6089000 0.7693790
S 3
1 73.1080000 -0.2826850
2 8.2407700 1.6796100
3 3.2959800 1.2803800
S 3
1 5.2341800 -0.00768686
2 0.8418720 0.02538240
3 0.3651030 0.01651220
S 1
1 0.0512224 1.0000000
S 1
1 0.0198250 1.0000000
P 5
1 413.1130000 0.0203270
2 96.9358000 0.1473030
3 30.3722000 0.5488720
4 10.6848000 1.0440700
5 3.8821300 0.6865350
P 3
1 1.9099100 0.2686680
2 0.9793250 0.2901870
3 0.5497690 0.4429810
P 1
1 0.2312330 1.0000000
D 3
1 10.9700000 0.0600080
2 2.7680000 0.2610100
3 0.8281000 0.5086920

865
data/basis/6-31g_3df_3pd
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2193
data/basis/6-31g_star
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data/basis/6-31g_star-Blaudeau
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POTASSIUM
S 6
1 31478.7000000 0.00398387
2 4726.8900000 0.03050180
3 1075.4300000 0.15073800
4 303.3980000 0.51912900
5 98.3271000 1.03670000
6 33.6362000 0.76399000
S 3
1 65.6392000 -0.2824260
2 7.3162600 1.6914900
3 2.8902600 1.2965300
S 3
1 4.5459700 -0.00763436
2 0.7040410 0.0256357
3 0.2826690 0.0166069
S 1
1 0.0290582 1.0000000
S 1
1 0.0121116 1.0000000
P 5
1 361.2250000 0.0209065
2 84.6702000 0.1504360
3 26.4691000 0.5544010
4 9.2658100 1.0409000
5 3.3423400 0.6782530
P 3
1 1.6354600 0.2409020
2 0.8319680 0.2994240
3 0.4368420 0.4460790
P 1
1 0.1798370 1.0000000
D 3
1 10.0700000 0.0480790
2 2.5580000 0.2162930
3 0.7968000 0.4236910
D 1
1 0.2350000 1.0000000
CALCIUM
S 6
1 35138.7000000 0.00394825
2 5276.4100000 0.0302342
3 1200.4700000 0.1495200
4 338.7180000 0.5159730
5 109.8540000 1.0339500
6 37.6089000 0.7693790
S 3
1 73.1080000 -0.2826850
2 8.2407700 1.6796100
3 3.2959800 1.2803800
S 3
1 5.2341800 -0.00768686
2 0.8418720 0.02538240
3 0.3651030 0.01651220
S 1
1 0.0512224 1.0000000
S 1
1 0.0198250 1.0000000
P 5
1 413.1130000 0.0203270
2 96.9358000 0.1473030
3 30.3722000 0.5488720
4 10.6848000 1.0440700
5 3.8821300 0.6865350
P 3
1 1.9099100 0.2686680
2 0.9793250 0.2901870
3 0.5497690 0.4429810
P 1
1 0.2312330 1.0000000
D 3
1 10.9700000 0.0600080
2 2.7680000 0.2610100
3 0.8281000 0.5086920
D 1
1 0.2160000 1.0000000

2195
data/basis/6-31g_star_star
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1291
data/basis/6zp
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107092
data/basis/ano-rcc
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1580
data/basis/ano2_ames
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3922
data/basis/ano_ames
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2487
data/basis/ano_bauschlicher
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1769
data/basis/apr-cc-pv_q+d_z
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1229
data/basis/aug-5zp
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1897
data/basis/aug-cc-pcv5z
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491
data/basis/aug-cc-pcv_t+d_z
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@ -1,491 +0,0 @@
ALUMINUM
S 13
1 205500.0000000 6.7883600E-05
2 30780.0000000 5.2714900E-04
3 7006.0000000 2.7620300E-03
4 1985.0000000 1.1472800E-02
5 649.1000000 3.9818800E-02
6 235.0000000 1.1504000E-01
7 91.6200000 2.6088700E-01
8 37.6700000 3.9638600E-01
9 15.9100000 2.8459700E-01
10 5.8500000 4.4458300E-02
11 2.5420000 -4.8983800E-03
12 1.0570000 2.6125300E-03
13 0.1455000 7.2206800E-04
S 13
1 205500.0000000 -1.7637700E-05
2 30780.0000000 -1.3719500E-04
3 7006.0000000 -7.1891000E-04
4 1985.0000000 -3.0114600E-03
5 649.1000000 -1.0601400E-02
6 235.0000000 -3.2134500E-02
7 91.6200000 -8.0315600E-02
8 37.6700000 -1.5679400E-01
9 15.9100000 -1.6837600E-01
10 5.8500000 1.2687900E-01
11 2.5420000 5.6149400E-01
12 1.0570000 4.3661300E-01
13 0.1455000 -1.1456300E-02
S 13
1 205500.0000000 4.0731500E-06
2 30780.0000000 3.1656600E-05
3 7006.0000000 1.6611600E-04
4 1985.0000000 6.9499200E-04
5 649.1000000 2.4551100E-03
6 235.0000000 7.4459800E-03
7 91.6200000 1.8825300E-02
8 37.6700000 3.7277200E-02
9 15.9100000 4.1949600E-02
10 5.8500000 -3.5437500E-02
11 2.5420000 -1.7513200E-01
12 1.0570000 -2.7620300E-01
13 0.1455000 6.5280900E-01
S 1
1 0.2931000 1.0000000
S 1
1 0.0565000 1.0000000
S 1
1 0.0221000 1.0000000
S 1
1 7.4880000 1.0000000
S 1
1 1.2720000 1.0000000
P 7
1 444.4000000 1.6278600E-03
2 105.1000000 1.3068700E-02
3 33.4700000 6.1234100E-02
4 12.3300000 1.8787000E-01
5 4.8690000 3.6045200E-01
6 1.9610000 4.0845400E-01
7 0.1888000 9.7651400E-03
P 7
1 444.4000000 -2.8634100E-04
2 105.1000000 -2.4230800E-03
3 33.4700000 -1.0865800E-02
4 12.3300000 -3.6430700E-02
5 4.8690000 -6.4107400E-02
6 1.9610000 -9.7223900E-02
7 0.1888000 5.0344800E-01
P 1
1 0.7834000 1.0000000
P 1
1 0.0555700 1.0000000
P 1
1 0.0146000 1.0000000
P 1
1 2.2020000 1.0000000
P 1
1 5.5480000 1.0000000
D 1
1 1.7950000 1.0000000
D 1
1 0.3330000 1.0000000
D 1
1 0.1110000 1.0000000
D 1
1 0.0357000 1.0000000
D 1
1 4.9920000 1.0000000
D 1
1 13.8830000 1.0000000
F 1
1 0.2440000 1.0000000
F 1
1 0.0858000 1.0000000
F 1
1 5.6860000 1.0000000
SILICON
S 13
1 254900.0000000 6.2510100E-05
2 38190.0000000 4.8555300E-04
3 8690.0000000 2.5451600E-03
4 2462.0000000 1.0586600E-02
5 804.8000000 3.6878700E-02
6 291.3000000 1.0747900E-01
7 113.6000000 2.4793600E-01
8 46.7500000 3.9092700E-01
9 19.8200000 3.0202600E-01
10 7.7080000 5.5923600E-02
11 3.3400000 -4.0240600E-03
12 1.4020000 2.5803000E-03
13 0.2070000 6.0793000E-04
S 13
1 254900.0000000 -1.6637000E-05
2 38190.0000000 -1.2931000E-04
3 8690.0000000 -6.7882800E-04
4 2462.0000000 -2.8411700E-03
5 804.8000000 -1.0055100E-02
6 291.3000000 -3.0577400E-02
7 113.6000000 -7.7725600E-02
8 46.7500000 -1.5423600E-01
9 19.8200000 -1.8036800E-01
10 7.7080000 7.9821800E-02
11 3.3400000 5.4744100E-01
12 1.4020000 4.8011900E-01
13 0.2070000 -1.0699600E-02
S 13
1 254900.0000000 4.2625700E-06
2 38190.0000000 3.3106200E-05
3 8690.0000000 1.7401500E-04
4 2462.0000000 7.2757400E-04
5 804.8000000 2.5833300E-03
6 291.3000000 7.8635400E-03
7 113.6000000 2.0215500E-02
8 46.7500000 4.0732000E-02
9 19.8200000 4.9935800E-02
10 7.7080000 -2.4939600E-02
11 3.3400000 -1.9035000E-01
12 1.4020000 -3.1835000E-01
13 0.2070000 6.8118000E-01
S 1
1 0.4387000 1.0000000
S 1
1 0.0794400 1.0000000
S 1
1 0.0330000 1.0000000
S 1
1 9.1640000 1.0000000
S 1
1 1.6210000 1.0000000
P 7
1 481.5000000 1.9204500E-03
2 113.9000000 1.5355200E-02
3 36.2300000 7.1399100E-02
4 13.3400000 2.1305200E-01
5 5.2520000 3.9035400E-01
6 2.1200000 3.9372100E-01
7 0.2528000 3.9563000E-03
P 7
1 481.5000000 -4.0522000E-04
2 113.9000000 -3.3589600E-03
3 36.2300000 -1.5286000E-02
4 13.3400000 -4.8921800E-02
5 5.2520000 -8.5500800E-02
6 2.1200000 -1.1213700E-01
7 0.2528000 5.5191900E-01
P 1
1 0.8561000 1.0000000
P 1
1 0.0788900 1.0000000
P 1
1 0.0237000 1.0000000
P 1
1 6.4580000 1.0000000
P 1
1 2.5170000 1.0000000
D 1
1 2.2510000 1.0000000
D 1
1 0.4760000 1.0000000
D 1
1 0.1600000 1.0000000
D 1
1 0.0551000 1.0000000
D 1
1 16.9990000 1.0000000
D 1
1 6.1860000 1.0000000
F 1
1 0.3360000 1.0000000
F 1
1 0.1250000 1.0000000
F 1
1 7.0010000 1.0000000
PHOSPHORUS
S 13
1 312400.0000000 5.7696000E-05
2 46800.0000000 4.4829600E-04
3 10650.0000000 2.3493900E-03
4 3018.0000000 9.7826500E-03
5 986.8000000 3.4146700E-02
6 357.4000000 1.0020400E-01
7 139.6000000 2.3437200E-01
8 57.6300000 3.8243400E-01
9 24.6000000 3.1808800E-01
10 10.1200000 7.0778800E-02
11 4.2830000 -1.8179900E-03
12 1.8050000 2.1618000E-03
13 0.2782000 4.3229700E-04
S 13
1 312400.0000000 -1.5670900E-05
2 46800.0000000 -1.2172400E-04
3 10650.0000000 -6.3967200E-04
4 3018.0000000 -2.6742600E-03
5 986.8000000 -9.4983100E-03
6 357.4000000 -2.8934900E-02
7 139.6000000 -7.4512100E-02
8 57.6300000 -1.4993800E-01
9 24.6000000 -1.8946700E-01
10 10.1200000 3.6327000E-02
11 4.2830000 5.2881600E-01
12 1.8050000 5.1911500E-01
13 0.2782000 -9.2569500E-03
S 13
1 312400.0000000 4.3063100E-06
2 46800.0000000 3.3419400E-05
3 10650.0000000 1.7588500E-04
4 3018.0000000 7.3434000E-04
5 986.8000000 2.6177500E-03
6 357.4000000 7.9785200E-03
7 139.6000000 2.0794000E-02
8 57.6300000 4.2444600E-02
9 24.6000000 5.6343600E-02
10 10.1200000 -1.2735800E-02
11 4.2830000 -1.9649500E-01
12 1.8050000 -3.5355500E-01
13 0.2782000 7.0091200E-01
S 1
1 0.6158000 1.0000000
S 1
1 0.1055000 1.0000000
S 1
1 0.0409000 1.0000000
S 1
1 10.9780000 1.0000000
S 1
1 2.0060000 1.0000000
P 7
1 504.9000000 2.3372800E-03
2 119.4000000 1.8541000E-02
3 37.9600000 8.4969300E-02
4 13.9500000 2.4461500E-01
5 5.4570000 4.2276600E-01
6 2.1770000 3.6843900E-01
7 0.2877000 -3.7900500E-03
P 7
1 504.9000000 -5.5523600E-04
2 119.4000000 -4.4591300E-03
3 37.9600000 -2.0635000E-02
4 13.9500000 -6.1769400E-02
5 5.4570000 -1.0892400E-01
6 2.1770000 -1.0559900E-01
7 0.2877000 5.7698100E-01
P 1
1 0.8010000 1.0000000
P 1
1 0.0971400 1.0000000
P 1
1 0.0307000 1.0000000
P 1
1 7.0840000 1.0000000
P 1
1 2.7010000 1.0000000
D 1
1 2.7500000 1.0000000
D 1
1 0.6480000 1.0000000
D 1
1 0.2180000 1.0000000
D 1
1 0.0775000 1.0000000
D 1
1 20.4790000 1.0000000
D 1
1 7.5040000 1.0000000
F 1
1 0.4520000 1.0000000
F 1
1 0.1650000 1.0000000
F 1
1 8.4620000 1.0000000
SULFUR
S 13
1 374100.0000000 5.4214000E-05
2 56050.0000000 4.2085500E-04
3 12760.0000000 2.2069800E-03
4 3615.0000000 9.1925800E-03
5 1183.0000000 3.2112300E-02
6 428.8000000 9.4668300E-02
7 167.8000000 2.2363000E-01
8 69.4700000 3.7439300E-01
9 29.8400000 3.2910800E-01
10 12.7200000 8.4703800E-02
11 5.2440000 4.4085100E-04
12 2.2190000 1.6482700E-03
13 0.3490000 3.0130600E-04
S 13
1 374100.0000000 -1.4983700E-05
2 56050.0000000 -1.1619800E-04
3 12760.0000000 -6.1158300E-04
4 3615.0000000 -2.5537000E-03
5 1183.0000000 -9.0870800E-03
6 428.8000000 -2.7704500E-02
7 167.8000000 -7.2002000E-02
8 69.4700000 -1.4643900E-01
9 29.8400000 -1.9515000E-01
10 12.7200000 8.1919300E-03
11 5.2440000 5.1660100E-01
12 2.2190000 5.4217800E-01
13 0.3490000 -9.1807200E-03
S 13
1 374100.0000000 4.3506600E-06
2 56050.0000000 3.3714000E-05
3 12760.0000000 1.7767400E-04
4 3615.0000000 7.4111600E-04
5 1183.0000000 2.6459100E-03
6 428.8000000 8.0748700E-03
7 167.8000000 2.1227600E-02
8 69.4700000 4.3832300E-02
9 29.8400000 6.1271600E-02
10 12.7200000 -3.6151000E-03
11 5.2440000 -2.0451000E-01
12 2.2190000 -3.8187100E-01
13 0.3490000 7.1414700E-01
S 1
1 0.7767000 1.0000000
S 1
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S 1
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ALUMINUM
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SILICON
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CHLORINE
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3 218300.0000000 0.742406E-04
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835
data/basis/aug-cc-pv_6+d_z
View File

@ -1,835 +0,0 @@
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P 1
1 1.9330000 1.0000000
P 1
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P 1
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P 1
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D 1
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D 1
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G 1
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G 1
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G 1
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H 1
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H 1
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H 1
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I 1
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I 1
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ARGON
S 16
1 9149000.0000000 0.0000013
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6 10930.0000000 0.0024853
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9 894.1000000 0.0428752
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12 99.8400000 0.2890420
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S 16
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S 16
1 9149000.0000000 0.0000001
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S 1
1 2.9390000 1.0000000
S 1
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S 1
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S 1
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S 1
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S 1
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P 9
1 7050.0000000 0.0000502
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P 9
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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G 1
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G 1
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G 1
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G 1
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H 1
1 1.8743000 1.0000000
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I 1
1 0.9926000 1.0000000

409
data/basis/aug-cc-pv_d+d_z
View File

@ -1,409 +0,0 @@
ALUMINUM
S 11
1 64150.0000000 0.290250E-03
2 9617.0000000 0.225064E-02
3 2189.0000000 0.116459E-01
4 620.5000000 0.467377E-01
5 202.7000000 0.146299E+00
6 73.1500000 0.330283E+00
7 28.5500000 0.415861E+00
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9 3.3000000 0.115889E-01
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11 0.1752000 0.425883E-03
S 11
1 64150.0000000 -0.758048E-04
2 9617.0000000 -0.581791E-03
3 2189.0000000 -0.308113E-02
4 620.5000000 -0.123112E-01
5 202.7000000 -0.419781E-01
6 73.1500000 -0.103371E+00
7 28.5500000 -0.196308E+00
8 11.7700000 -0.830002E-01
9 3.3000000 0.541040E+00
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11 0.1752000 0.288147E-01
S 11
1 64150.0000000 0.175078E-04
2 9617.0000000 0.134208E-03
3 2189.0000000 0.712442E-03
4 620.5000000 0.284330E-02
5 202.7000000 0.976842E-02
6 73.1500000 0.241850E-01
7 28.5500000 0.474993E-01
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9 3.3000000 -0.158788E+00
10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00
S 1
1 0.0647300 1.0000000
S 1
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P 7
1 258.8000000 0.406847E-02
2 60.8900000 0.306815E-01
3 19.1400000 0.129149E+00
4 6.8810000 0.320831E+00
5 2.5740000 0.453815E+00
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P 7
1 258.8000000 -0.748053E-03
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3 19.1400000 -0.245371E-01
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5 2.5740000 -0.983756E-01
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7 0.2099000 0.464020E+00
P 1
1 0.0598600 1.0000000
P 1
1 0.0153000 1.0000000
D 1
1 1.1950000 1.0000000
D 1
1 0.1900000 1.0000000
D 1
1 0.0552000 1.0000000
SILICON
S 11
1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01
4 763.4000000 0.436754E-01
5 249.6000000 0.137653E+00
6 90.2800000 0.316644E+00
7 35.2900000 0.418581E+00
8 14.5100000 0.210212E+00
9 4.0530000 0.144952E-01
10 1.4820000 -0.203590E-02
11 0.2517000 0.624186E-03
S 11
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2 11820.0000000 -0.555116E-03
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6 90.2800000 -0.100609E+00
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8 14.5100000 -0.102382E+00
9 4.0530000 0.527190E+00
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S 11
1 78860.0000000 0.185113E-04
2 11820.0000000 0.142236E-03
3 2692.0000000 0.752185E-03
4 763.4000000 0.302279E-02
5 249.6000000 0.103677E-01
6 90.2800000 0.262563E-01
7 35.2900000 0.523989E-01
8 14.5100000 0.290959E-01
9 4.0530000 -0.178003E+00
10 1.4820000 -0.346874E+00
11 0.2517000 0.623020E+00
S 1
1 0.0924300 1.0000000
S 1
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P 7
1 315.9000000 0.392656E-02
2 74.4200000 0.298811E-01
3 23.4800000 0.127212E+00
4 8.4880000 0.320943E+00
5 3.2170000 0.455429E+00
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P 7
1 315.9000000 -0.858302E-03
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P 1
1 0.0876800 1.0000000
P 1
1 0.0250000 1.0000000
D 1
1 1.8030000 1.0000000
D 1
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D 1
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PHOSPHORUS
S 11
1 94840.0000000 0.255509E-03
2 14220.0000000 0.198193E-02
3 3236.0000000 0.102760E-01
4 917.1000000 0.414823E-01
5 299.5000000 0.131984E+00
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S 11
1 94840.0000000 -0.696939E-04
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9 4.8580000 0.518595E+00
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S 11
1 94840.0000000 0.191199E-04
2 14220.0000000 0.147223E-03
3 3236.0000000 0.777912E-03
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S 1
1 0.1232000 1.0000000
S 1
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P 7
1 370.5000000 0.395005E-02
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P 7
1 370.5000000 -0.959832E-03
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P 1
1 0.1186000 1.0000000
P 1
1 0.0343000 1.0000000
D 1
1 2.5060000 1.0000000
D 1
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D 1
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SULFUR
S 11
1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02
4 1071.0000000 0.402975E-01
5 349.8000000 0.128604E+00
6 126.3000000 0.303480E+00
7 49.2600000 0.421432E+00
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S 11
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S 11
1 110800.0000000 0.199077E-04
2 16610.0000000 0.153483E-03
3 3781.0000000 0.809503E-03
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7 49.2600000 0.599851E-01
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10 2.1820000 -0.392889E+00
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S 1
1 0.1570000 1.0000000
S 1
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P 7
1 399.7000000 0.447541E-02
2 94.1900000 0.341708E-01
3 29.7500000 0.144250E+00
4 10.7700000 0.353928E+00
5 4.1190000 0.459085E+00
6 1.6250000 0.206383E+00
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P 7
1 399.7000000 -0.116251E-02
2 94.1900000 -0.865664E-02
3 29.7500000 -0.390886E-01
4 10.7700000 -0.934625E-01
5 4.1190000 -0.147994E+00
6 1.6250000 0.301904E-01
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P 1
1 0.1407000 1.0000000
P 1
1 0.0399000 1.0000000
D 1
1 2.9940000 1.0000000
D 1
1 0.4810000 1.0000000
D 1
1 0.1550000 1.0000000
CHLORINE
S 11
1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02
4 1236.0000000 0.393153E-01
5 403.6000000 0.125932E+00
6 145.7000000 0.299341E+00
7 56.8100000 0.421886E+00
8 23.2300000 0.237201E+00
9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03
S 11
1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02
4 1236.0000000 -0.111537E-01
5 403.6000000 -0.385919E-01
6 145.7000000 -0.994848E-01
7 56.8100000 -0.201392E+00
8 23.2300000 -0.130313E+00
9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01
S 11
1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03
4 1236.0000000 0.339880E-02
5 403.6000000 0.116738E-01
6 145.7000000 0.309622E-01
7 56.8100000 0.629533E-01
8 23.2300000 0.460257E-01
9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00
S 1
1 0.1938000 1.0000000
S 1
1 0.0608000 1.0000000
P 7
1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00
4 11.1900000 0.387322E+00
5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02
P 7
1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01
4 11.1900000 -0.111030E+00
5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00
P 1
1 0.1620000 1.0000000
P 1
1 0.0466000 1.0000000
D 1
1 3.6520000 1.0000000
D 1
1 0.6030000 1.0000000
D 1
1 0.1980000 1.0000000
ARGON
S 11
1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02
4 1408.0000000 0.386283E-01
5 459.7000000 0.124081E+00
6 165.9000000 0.296471E+00
7 64.6900000 0.422068E+00
8 26.4400000 0.241711E+00
9 7.6280000 0.200509E-01
10 2.9960000 -0.361000E-02
11 0.6504000 0.975607E-03
S 11
1 145700.0000000 -0.674910E-04
2 21840.0000000 -0.518522E-03
3 4972.0000000 -0.274825E-02
4 1408.0000000 -0.111007E-01
5 459.7000000 -0.384820E-01
6 165.9000000 -0.997599E-01
7 64.6900000 -0.203088E+00
8 26.4400000 -0.135608E+00
9 7.6280000 0.507195E+00
10 2.9960000 0.612898E+00
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S 11
1 145700.0000000 0.210457E-04
2 21840.0000000 0.162565E-03
3 4972.0000000 0.855463E-03
4 1408.0000000 0.349745E-02
5 459.7000000 0.120156E-01
6 165.9000000 0.321368E-01
7 64.6900000 0.655279E-01
8 26.4400000 0.499370E-01
9 7.6280000 -0.229769E+00
10 2.9960000 -0.421006E+00
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S 1
1 0.2337000 1.0000000
S 1
1 0.0709000 1.0000000
P 7
1 453.7000000 0.570555E-02
2 106.8000000 0.430460E-01
3 33.7300000 0.176591E+00
4 12.1300000 0.406863E+00
5 4.5940000 0.452549E+00
6 1.6780000 0.122801E+00
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P 7
1 453.7000000 -0.160655E-02
2 106.8000000 -0.121714E-01
3 33.7300000 -0.520789E-01
4 12.1300000 -0.123737E+00
5 4.5940000 -0.151619E+00
6 1.6780000 0.142425E+00
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P 1
1 0.1852000 1.0000000
P 1
1 0.0533000 1.0000000
D 1
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D 1
1 0.2380000 1.0000000

589
data/basis/aug-cc-pv_q+d_z
View File

@ -1,589 +0,0 @@
ALUMINUM
S 13
1 419600.0000000 0.278219E-04
2 62830.0000000 0.216330E-03
3 14290.0000000 0.113754E-02
4 4038.0000000 0.479635E-02
5 1312.0000000 0.172389E-01
6 470.5000000 0.538066E-01
7 181.8000000 0.141326E+00
8 74.4600000 0.289268E+00
9 31.9000000 0.384825E+00
10 13.9600000 0.232852E+00
11 5.1800000 0.293330E-01
12 2.2650000 -0.300574E-02
13 0.9664000 0.166673E-02
S 13
1 419600.0000000 -0.723754E-05
2 62830.0000000 -0.561733E-04
3 14290.0000000 -0.296528E-03
4 4038.0000000 -0.124913E-02
5 1312.0000000 -0.455101E-02
6 470.5000000 -0.144393E-01
7 181.8000000 -0.403464E-01
8 74.4600000 -0.922618E-01
9 31.9000000 -0.164510E+00
10 13.9600000 -0.141296E+00
11 5.1800000 0.195365E+00
12 2.2650000 0.572475E+00
13 0.9664000 0.374041E+00
S 13
1 419600.0000000 0.167150E-05
2 62830.0000000 0.129641E-04
3 14290.0000000 0.685101E-04
4 4038.0000000 0.288274E-03
5 1312.0000000 0.105276E-02
6 470.5000000 0.333878E-02
7 181.8000000 0.939217E-02
8 74.4600000 0.216047E-01
9 31.9000000 0.395873E-01
10 13.9600000 0.349180E-01
11 5.1800000 -0.528415E-01
12 2.2650000 -0.191878E+00
13 0.9664000 -0.254115E+00
S 1
1 0.2447000 1.0000000
S 1
1 0.1184000 1.0000000
S 1
1 0.0502100 1.0000000
S 1
1 0.0183000 1.0000000
P 8
1 891.3000000 0.491755E-03
2 211.3000000 0.415843E-02
3 68.2800000 0.212538E-01
4 25.7000000 0.764058E-01
5 10.6300000 0.194277E+00
6 4.6020000 0.334428E+00
7 2.0150000 0.375026E+00
8 0.8706000 0.204041E+00
P 8
1 891.3000000 -0.888695E-04
2 211.3000000 -0.745823E-03
3 68.2800000 -0.387025E-02
4 25.7000000 -0.139350E-01
5 10.6300000 -0.366860E-01
6 4.6020000 -0.627797E-01
7 2.0150000 -0.789602E-01
8 0.8706000 -0.288589E-01
P 1
1 0.2972000 1.0000000
P 1
1 0.1100000 1.0000000
P 1
1 0.0398900 1.0000000
P 1
1 0.0121000 1.0000000
D 1
1 1.9700000 1.0000000
D 1
1 0.4370000 1.0000000
D 1
1 0.1950000 1.0000000
D 1
1 0.0800000 1.0000000
D 1
1 0.0274000 1.0000000
F 1
1 0.1540000 1.0000000
F 1
1 0.4010000 1.0000000
F 1
1 0.0582000 1.0000000
G 1
1 0.3570000 1.0000000
G 1
1 0.1530000 1.0000000
SILICON
S 13
1 513000.0000000 0.260920E-04
2 76820.0000000 0.202905E-03
3 17470.0000000 0.106715E-02
4 4935.0000000 0.450597E-02
5 1602.0000000 0.162359E-01
6 574.1000000 0.508913E-01
7 221.5000000 0.135155E+00
8 90.5400000 0.281292E+00
9 38.7400000 0.385336E+00
10 16.9500000 0.245651E+00
11 6.4520000 0.343145E-01
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SULFUR
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CHLORINE
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ARGON
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S 13
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8 168.0000000 -0.894709E-01
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P 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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505
data/basis/aug-cc-pv_t+d_z
View File

@ -1,505 +0,0 @@
ALUMINUM
S 13
1 205500.0000000 0.678836E-04
2 30780.0000000 0.527149E-03
3 7006.0000000 0.276203E-02
4 1985.0000000 0.114728E-01
5 649.1000000 0.398188E-01
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10 5.8500000 0.444583E-01
11 2.5420000 -0.489838E-02
12 1.0570000 0.261253E-02
13 0.1455000 0.722068E-03
S 13
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2 30780.0000000 -0.137195E-03
3 7006.0000000 -0.718910E-03
4 1985.0000000 -0.301146E-02
5 649.1000000 -0.106014E-01
6 235.0000000 -0.321345E-01
7 91.6200000 -0.803156E-01
8 37.6700000 -0.156794E+00
9 15.9100000 -0.168376E+00
10 5.8500000 0.126879E+00
11 2.5420000 0.561494E+00
12 1.0570000 0.436613E+00
13 0.1455000 -0.114563E-01
S 13
1 205500.0000000 0.407315E-05
2 30780.0000000 0.316566E-04
3 7006.0000000 0.166116E-03
4 1985.0000000 0.694992E-03
5 649.1000000 0.245511E-02
6 235.0000000 0.744598E-02
7 91.6200000 0.188253E-01
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9 15.9100000 0.419496E-01
10 5.8500000 -0.354375E-01
11 2.5420000 -0.175132E+00
12 1.0570000 -0.276203E+00
13 0.1455000 0.652809E+00
S 1
1 0.2931000 1.0000000
S 1
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S 1
1 0.0221000 1.0000000
P 7
1 444.4000000 0.162786E-02
2 105.1000000 0.130687E-01
3 33.4700000 0.612341E-01
4 12.3300000 0.187870E+00
5 4.8690000 0.360452E+00
6 1.9610000 0.408454E+00
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P 7
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2 105.1000000 -0.242308E-02
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4 12.3300000 -0.364307E-01
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6 1.9610000 -0.972239E-01
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P 1
1 0.7834000 1.0000000
P 1
1 0.0555700 1.0000000
P 1
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D 1
1 1.5700000 1.0000000
D 1
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D 1
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D 1
1 0.0357000 1.0000000
F 1
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F 1
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SILICON
S 13
1 254900.0000000 0.625101E-04
2 38190.0000000 0.485553E-03
3 8690.0000000 0.254516E-02
4 2462.0000000 0.105866E-01
5 804.8000000 0.368787E-01
6 291.3000000 0.107479E+00
7 113.6000000 0.247936E+00
8 46.7500000 0.390927E+00
9 19.8200000 0.302026E+00
10 7.7080000 0.559236E-01
11 3.3400000 -0.402406E-02
12 1.4020000 0.258030E-02
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S 13
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4 2462.0000000 -0.284117E-02
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10 7.7080000 0.798218E-01
11 3.3400000 0.547441E+00
12 1.4020000 0.480119E+00
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S 13
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2 38190.0000000 0.331062E-04
3 8690.0000000 0.174015E-03
4 2462.0000000 0.727574E-03
5 804.8000000 0.258333E-02
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13 0.2070000 0.681180E+00
S 1
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S 1
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S 1
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P 7
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2 113.9000000 0.153552E-01
3 36.2300000 0.713991E-01
4 13.3400000 0.213052E+00
5 5.2520000 0.390354E+00
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7 0.2528000 0.395630E-02
P 7
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2 113.9000000 -0.335896E-02
3 36.2300000 -0.152860E-01
4 13.3400000 -0.489218E-01
5 5.2520000 -0.855008E-01
6 2.1200000 -0.112137E+00
7 0.2528000 0.551919E+00
P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
1 0.0551000 1.0000000
F 1
1 0.3360000 1.0000000
F 1
1 0.1250000 1.0000000
PHOSPHORUS
S 13
1 312400.0000000 0.576960E-04
2 46800.0000000 0.448296E-03
3 10650.0000000 0.234939E-02
4 3018.0000000 0.978265E-02
5 986.8000000 0.341467E-01
6 357.4000000 0.100204E+00
7 139.6000000 0.234372E+00
8 57.6300000 0.382434E+00
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10 10.1200000 0.707788E-01
11 4.2830000 -0.181799E-02
12 1.8050000 0.216180E-02
13 0.2782000 0.432297E-03
S 13
1 312400.0000000 -0.156709E-04
2 46800.0000000 -0.121724E-03
3 10650.0000000 -0.639672E-03
4 3018.0000000 -0.267426E-02
5 986.8000000 -0.949831E-02
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8 57.6300000 -0.149938E+00
9 24.6000000 -0.189467E+00
10 10.1200000 0.363270E-01
11 4.2830000 0.528816E+00
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S 13
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7 139.6000000 0.207940E-01
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10 10.1200000 -0.127358E-01
11 4.2830000 -0.196495E+00
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S 1
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S 1
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S 1
1 0.0409000 1.0000000
P 7
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3 37.9600000 0.849693E-01
4 13.9500000 0.244615E+00
5 5.4570000 0.422766E+00
6 2.1770000 0.368439E+00
7 0.2877000 -0.379005E-02
P 7
1 504.9000000 -0.555236E-03
2 119.4000000 -0.445913E-02
3 37.9600000 -0.206350E-01
4 13.9500000 -0.617694E-01
5 5.4570000 -0.108924E+00
6 2.1770000 -0.105599E+00
7 0.2877000 0.576981E+00
P 1
1 0.8010000 1.0000000
P 1
1 0.0971400 1.0000000
P 1
1 0.0307000 1.0000000
D 1
1 3.1200000 1.0000000
D 1
1 0.6480000 1.0000000
D 1
1 0.2180000 1.0000000
D 1
1 0.0775000 1.0000000
F 1
1 0.4520000 1.0000000
F 1
1 0.1650000 1.0000000
SULFUR
S 13
1 374100.0000000 0.542140E-04
2 56050.0000000 0.420855E-03
3 12760.0000000 0.220698E-02
4 3615.0000000 0.919258E-02
5 1183.0000000 0.321123E-01
6 428.8000000 0.946683E-01
7 167.8000000 0.223630E+00
8 69.4700000 0.374393E+00
9 29.8400000 0.329108E+00
10 12.7200000 0.847038E-01
11 5.2440000 0.440851E-03
12 2.2190000 0.164827E-02
13 0.3490000 0.301306E-03
S 13
1 374100.0000000 -0.149837E-04
2 56050.0000000 -0.116198E-03
3 12760.0000000 -0.611583E-03
4 3615.0000000 -0.255370E-02
5 1183.0000000 -0.908708E-02
6 428.8000000 -0.277045E-01
7 167.8000000 -0.720020E-01
8 69.4700000 -0.146439E+00
9 29.8400000 -0.195150E+00
10 12.7200000 0.819193E-02
11 5.2440000 0.516601E+00
12 2.2190000 0.542178E+00
13 0.3490000 -0.918072E-02
S 13
1 374100.0000000 0.435066E-05
2 56050.0000000 0.337140E-04
3 12760.0000000 0.177674E-03
4 3615.0000000 0.741116E-03
5 1183.0000000 0.264591E-02
6 428.8000000 0.807487E-02
7 167.8000000 0.212276E-01
8 69.4700000 0.438323E-01
9 29.8400000 0.612716E-01
10 12.7200000 -0.361510E-02
11 5.2440000 -0.204510E+00
12 2.2190000 -0.381871E+00
13 0.3490000 0.714147E+00
S 1
1 0.7767000 1.0000000
S 1
1 0.1322000 1.0000000
S 1
1 0.0497000 1.0000000
P 7
1 574.4000000 0.242264E-02
2 135.8000000 0.192796E-01
3 43.1900000 0.885401E-01
4 15.8700000 0.254654E+00
5 6.2080000 0.433984E+00
6 2.4830000 0.354953E+00
7 0.3229000 -0.502977E-02
P 7
1 574.4000000 -0.620102E-03
2 135.8000000 -0.493882E-02
3 43.1900000 -0.232647E-01
4 15.8700000 -0.685195E-01
5 6.2080000 -0.123896E+00
6 2.4830000 -0.969499E-01
7 0.3229000 0.569394E+00
P 1
1 0.8688000 1.0000000
P 1
1 0.1098000 1.0000000
P 1
1 0.0351000 1.0000000
D 1
1 3.7560000 1.0000000
D 1
1 0.8120000 1.0000000
D 1
1 0.2730000 1.0000000
D 1
1 0.1010000 1.0000000
F 1
1 0.5570000 1.0000000
F 1
1 0.2180000 1.0000000
CHLORINE
S 13
1 456100.0000000 0.492970E-04
2 68330.0000000 0.383029E-03
3 15550.0000000 0.200854E-02
4 4405.0000000 0.838558E-02
5 1439.0000000 0.294703E-01
6 520.4000000 0.878325E-01
7 203.1000000 0.211473E+00
8 83.9600000 0.365364E+00
9 36.2000000 0.340884E+00
10 15.8300000 0.102133E+00
11 6.3340000 0.311675E-02
12 2.6940000 0.105751E-02
13 0.4313000 0.156136E-03
S 13
1 456100.0000000 -0.138304E-04
2 68330.0000000 -0.107279E-03
3 15550.0000000 -0.565083E-03
4 4405.0000000 -0.236135E-02
5 1439.0000000 -0.845886E-02
6 520.4000000 -0.259638E-01
7 203.1000000 -0.686362E-01
8 83.9600000 -0.141874E+00
9 36.2000000 -0.199319E+00
10 15.8300000 -0.195662E-01
11 6.3340000 0.499741E+00
12 2.6940000 0.563736E+00
13 0.4313000 -0.835091E-02
S 13
1 456100.0000000 0.418546E-05
2 68330.0000000 0.324395E-04
3 15550.0000000 0.171105E-03
4 4405.0000000 0.714176E-03
5 1439.0000000 0.256705E-02
6 520.4000000 0.788552E-02
7 203.1000000 0.210867E-01
8 83.9600000 0.442264E-01
9 36.2000000 0.651670E-01
10 15.8300000 0.603012E-02
11 6.3340000 -0.206495E+00
12 2.6940000 -0.405871E+00
13 0.4313000 0.725661E+00
S 1
1 0.9768000 1.0000000
S 1
1 0.1625000 1.0000000
S 1
1 0.0591000 1.0000000
P 7
1 663.3000000 0.240448E-02
2 156.8000000 0.192148E-01
3 49.9800000 0.885097E-01
4 18.4200000 0.256020E+00
5 7.2400000 0.436927E+00
6 2.9220000 0.350334E+00
7 0.3818000 -0.458423E-02
P 7
1 663.3000000 -0.652145E-03
2 156.8000000 -0.519445E-02
3 49.9800000 -0.246938E-01
4 18.4200000 -0.728167E-01
5 7.2400000 -0.134030E+00
6 2.9220000 -0.947742E-01
7 0.3818000 0.564667E+00
P 1
1 1.0220000 1.0000000
P 1
1 0.1301000 1.0000000
P 1
1 0.0419000 1.0000000
D 1
1 4.6100000 1.0000000
D 1
1 1.0110000 1.0000000
D 1
1 0.3390000 1.0000000
D 1
1 0.1300000 1.0000000
F 1
1 0.7060000 1.0000000
F 1
1 0.3120000 1.0000000
ARGON
S 13
1 545000.0000000 0.455828E-04
2 81640.0000000 0.354108E-03
3 18580.0000000 0.185797E-02
4 5261.0000000 0.776851E-02
5 1717.0000000 0.274232E-01
6 619.9000000 0.823836E-01
7 241.6000000 0.201230E+00
8 99.7900000 0.356781E+00
9 43.1500000 0.349563E+00
10 19.1400000 0.118266E+00
11 7.4880000 0.560190E-02
12 3.2050000 0.483473E-03
13 0.5204000 0.292025E-04
S 13
1 545000.0000000 -0.129551E-04
2 81640.0000000 -0.100428E-03
3 18580.0000000 -0.529583E-03
4 5261.0000000 -0.221396E-02
5 1717.0000000 -0.796845E-02
6 619.9000000 -0.245803E-01
7 241.6000000 -0.657798E-01
8 99.7900000 -0.137942E+00
9 43.1500000 -0.201630E+00
10 19.1400000 -0.412834E-01
11 7.4880000 0.484680E+00
12 3.2050000 0.579224E+00
13 0.5204000 -0.727553E-02
S 13
1 545000.0000000 0.404990E-05
2 81640.0000000 0.313691E-04
3 18580.0000000 0.165646E-03
4 5261.0000000 0.691662E-03
5 1717.0000000 0.249790E-02
6 619.9000000 0.771074E-02
7 241.6000000 0.208714E-01
8 99.7900000 0.443965E-01
9 43.1500000 0.680224E-01
10 19.1400000 0.141350E-01
11 7.4880000 -0.207489E+00
12 3.2050000 -0.425045E+00
13 0.5204000 0.733627E+00
S 1
1 1.1960000 1.0000000
S 1
1 0.1954000 1.0000000
S 1
1 0.0685000 1.0000000
P 7
1 761.8000000 0.236976E-02
2 180.2000000 0.190199E-01
3 57.5000000 0.880807E-01
4 21.2400000 0.256377E+00
5 8.3880000 0.438711E+00
6 3.4160000 0.347569E+00
7 0.4523000 -0.523882E-02
P 7
1 761.8000000 -0.667211E-03
2 180.2000000 -0.532717E-02
3 57.5000000 -0.255494E-01
4 21.2400000 -0.757197E-01
5 8.3880000 -0.141133E+00
6 3.4160000 -0.932768E-01
7 0.4523000 0.562450E+00
P 1
1 1.2060000 1.0000000
P 1
1 0.1545000 1.0000000
P 1
1 0.0487000 1.0000000
D 1
1 5.5510000 1.0000000
D 1
1 1.2350000 1.0000000
D 1
1 0.4120000 1.0000000
D 1
1 0.1550000 1.0000000
F 1
1 0.8900000 1.0000000
F 1
1 0.4060000 1.0000000

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@ -1,563 +0,0 @@
GALLIUM
S 11
1 183.6812990 0.0000460
2 101.6371440 -0.0002650
3 56.2393070 0.0009720
4 31.1191320 -0.0033350
5 17.2192800 0.0135370
6 9.5280160 -0.0602290
7 5.2721770 0.1745210
8 2.9172760 -0.1409590
9 1.6142290 -0.1325860
10 0.8932080 -0.1725520
11 0.2128450 0.4708480
S 1
1 0.4934650 1.0000000
S 1
1 0.0442640 1.0000000
S 1
1 0.0976160 1.0000000
S 1
1 0.0142880 1.0000000
P 7
1 16.3427320 0.0006170
2 9.0348110 -0.0063630
3 4.9947470 0.0317160
4 2.7612640 -0.0473460
5 1.5265190 -0.0485180
6 0.8439110 -0.0000290
7 0.1428090 0.3992510
P 1
1 0.3257830 1.0000000
P 1
1 0.0274030 1.0000000
P 1
1 0.0628660 1.0000000
P 1
1 0.0086370 1.0000000
D 1
1 0.4333420 1.0000000
D 1
1 0.1885190 1.0000000
D 1
1 0.0820120 1.0000000
D 1
1 0.0290170 1.0000000
F 1
1 0.4912310 1.0000000
F 1
1 0.1774170 1.0000000
F 1
1 0.0633370 1.0000000
G 1
1 0.3969130 1.0000000
G 1
1 0.1689980 1.0000000
GERMANIUM
S 11
1 592.2227540 -0.0000190
2 299.5004840 0.0001000
3 151.4641900 -0.0003130
4 76.5988780 0.0008530
5 38.7377900 -0.0024180
6 19.5905800 0.0087550
7 9.9074010 -0.0432530
8 5.0103970 0.1713900
9 2.5338720 -0.2158420
10 1.2814360 -0.2356390
11 0.3085610 0.4601100
S 1
1 0.5804130 1.0000000
S 1
1 0.0612490 1.0000000
S 1
1 0.1385560 1.0000000
S 1
1 0.0220260 1.0000000
P 7
1 39.8392630 -0.0000910
2 19.8113590 0.0007200
3 9.8518380 -0.0055920
4 4.8991440 0.0369160
5 2.4362580 -0.0945060
6 1.2115080 -0.0406190
7 0.2001130 0.4233010
P 1
1 0.4381410 1.0000000
P 1
1 0.0394470 1.0000000
P 1
1 0.0899340 1.0000000
P 1
1 0.0142970 1.0000000
D 1
1 0.5165310 1.0000000
D 1
1 0.2347290 1.0000000
D 1
1 0.1066690 1.0000000
D 1
1 0.0435390 1.0000000
F 1
1 0.5726360 1.0000000
F 1
1 0.2202010 1.0000000
F 1
1 0.0878230 1.0000000
G 1
1 0.4633960 1.0000000
G 1
1 0.2181000 1.0000000
ARSENIC
S 11
1 496.0746690 0.0000290
2 251.7883940 -0.0000020
3 127.7980900 0.0000320
4 64.8653880 0.0002310
5 32.9231720 -0.0004030
6 16.7105340 0.0027270
7 8.4816230 -0.0190750
8 4.3049450 0.1361090
9 2.1850240 -0.2911950
10 1.1090340 -0.2076360
11 0.1284130 0.4033810
S 1
1 0.2578990 1.0000000
S 1
1 0.0624670 1.0000000
S 1
1 0.5075100 1.0000000
S 1
1 0.0304900 1.0000000
P 7
1 41.4842770 -0.0000540
2 20.4337600 0.0004690
3 10.0649830 -0.0040960
4 4.9576720 0.0352440
5 2.4419830 -0.1155690
6 1.2028380 -0.0371340
7 0.1131620 0.3909370
P 1
1 0.2455840 1.0000000
P 1
1 0.0505590 1.0000000
P 1
1 0.5249080 1.0000000
P 1
1 0.0183930 1.0000000
D 1
1 1.3218810 1.0000000
D 1
1 0.4872570 1.0000000
D 1
1 0.1796070 1.0000000
D 1
1 0.0658230 1.0000000
F 1
1 0.6876290 1.0000000
F 1
1 0.2723920 1.0000000
F 1
1 0.1091440 1.0000000
G 1
1 0.5534560 1.0000000
G 1
1 0.2340840 1.0000000
SELENIUM
S 11
1 522.2066270 0.0000120
2 268.1260450 0.0000290
3 137.6688310 -0.0000860
4 70.6858120 0.0004230
5 36.2935020 -0.0011160
6 18.6348330 0.0049530
7 9.5680210 -0.0318050
8 4.9126830 0.1821030
9 2.5224080 -0.3325320
10 1.2951260 -0.2403320
11 0.0751520 0.0818210
S 1
1 0.3134160 1.0000000
S 1
1 0.6044890 1.0000000
S 1
1 0.1564510 1.0000000
S 1
1 0.0570320 1.0000000
P 7
1 38.7220300 0.0001650
2 18.8022560 0.0001260
3 9.1298120 -0.0001570
4 4.4331630 0.0173710
5 2.1526110 -0.1135640
6 1.0452430 0.0166320
7 0.0539470 0.0868900
P 1
1 0.2546820 1.0000000
P 1
1 0.5326430 1.0000000
P 1
1 0.1191950 1.0000000
P 1
1 0.0380630 1.0000000
D 1
1 1.5318250 1.0000000
D 1
1 0.5677030 1.0000000
D 1
1 0.2103940 1.0000000
D 1
1 0.0792440 1.0000000
F 1
1 0.7744320 1.0000000
F 1
1 0.2975330 1.0000000
F 1
1 0.1277090 1.0000000
G 1
1 0.5828320 1.0000000
G 1
1 0.2694910 1.0000000
BROMINE
S 11
1 762.0066790 0.0000520
2 376.6365900 -0.0000230
3 186.1599440 0.0001490
4 92.0131660 0.0001420
5 45.4792930 0.0001820
6 22.4790230 0.0014490
7 11.1106930 -0.0118330
8 5.4916760 0.1119000
9 2.7143670 -0.2561560
10 1.3416290 -0.4007910
11 0.0901270 0.0897840
S 1
1 0.3988620 1.0000000
S 1
1 0.9528400 1.0000000
S 1
1 0.1919290 1.0000000
S 1
1 0.0708980 1.0000000
P 7
1 77.0646890 0.0000120
2 33.1900760 0.0001780
3 14.2942400 -0.0008620
4 6.1562170 0.0165350
5 2.6513480 -0.1173210
6 1.1418780 -0.0129850
7 0.0641740 0.0906150
P 1
1 0.3131070 1.0000000
P 1
1 0.1442090 1.0000000
P 1
1 0.6656170 1.0000000
P 1
1 0.0469860 1.0000000
D 1
1 0.6420240 1.0000000
D 1
1 0.3557380 1.0000000
D 1
1 0.1971100 1.0000000
D 1
1 0.1230070 1.0000000
F 1
1 0.9173490 1.0000000
F 1
1 0.3599340 1.0000000
F 1
1 0.1821610 1.0000000
G 1
1 0.6655780 1.0000000
G 1
1 0.3196180 1.0000000
INDIUM
S 11
1 260.4103720 0.0000290
2 140.3828170 -0.0000600
3 75.6779970 0.0001780
4 40.7967250 -0.0002890
5 21.9928230 0.0008310
6 11.8559580 -0.0019540
7 6.3913460 0.0082930
8 3.4454660 -0.0518320
9 1.8573920 0.2843780
10 1.0012890 -0.5640840
11 0.2006590 0.4696610
S 1
1 0.5397780 1.0000000
S 1
1 0.0408800 1.0000000
S 1
1 0.0910510 1.0000000
S 1
1 0.0143600 1.0000000
P 7
1 48.6768460 0.0000410
2 22.0983850 -0.0002010
3 10.0322570 0.0008460
4 4.5544590 -0.0048970
5 2.0676400 0.0400620
6 0.9386700 -0.1697800
7 0.1658410 0.3708640
P 1
1 0.4261390 1.0000000
P 1
1 0.0281940 1.0000000
P 1
1 0.0683640 1.0000000
P 1
1 0.0091890 1.0000000
D 1
1 0.6271790 1.0000000
D 1
1 0.2358160 1.0000000
D 1
1 0.0886660 1.0000000
D 1
1 0.0296980 1.0000000
F 1
1 0.3952170 1.0000000
F 1
1 0.1467980 1.0000000
F 1
1 0.0552910 1.0000000
G 1
1 0.3239900 1.0000000
G 1
1 0.1443600 1.0000000
TIN
S 11
1 38.4899420 0.0001220
2 24.2856410 -0.0006380
3 15.3232850 0.0025740
4 9.6683900 -0.0108040
5 6.1003740 0.0552060
6 3.8490960 -0.2612420
7 2.4286290 0.7008960
8 1.5323690 -0.6044690
9 0.9668650 -0.2359100
10 0.6100540 -0.1507990
11 0.1866400 0.5652490
S 1
1 0.3849200 1.0000000
S 1
1 0.0444900 1.0000000
S 1
1 0.0920920 1.0000000
S 1
1 0.0124370 1.0000000
P 7
1 60.2212000 0.0000420
2 27.5393180 -0.0002100
3 12.5938050 0.0009210
4 5.7591810 -0.0056980
5 2.6336890 0.0451000
6 1.2043930 -0.1728060
7 0.2244350 0.3889450
P 1
1 0.5507720 1.0000000
P 1
1 0.0396340 1.0000000
P 1
1 0.0951810 1.0000000
P 1
1 0.0146980 1.0000000
D 1
1 0.2938450 1.0000000
D 1
1 0.1610550 1.0000000
D 1
1 0.0882730 1.0000000
D 1
1 0.0444880 1.0000000
F 1
1 0.4556300 1.0000000
F 1
1 0.1767360 1.0000000
F 1
1 0.0738380 1.0000000
G 1
1 0.3591600 1.0000000
G 1
1 0.1751010 1.0000000
ANTIMONY
S 11
1 134.4073070 -0.0000050
2 78.1665010 0.0001560
3 45.4588520 -0.0006210
4 26.4372480 0.0020130
5 15.3749620 -0.0061710
6 8.9415300 0.0238200
7 5.2000750 -0.1121760
8 3.0241780 0.3682080
9 1.7587540 -0.3713390
10 1.0228290 -0.3157270
11 0.5948410 0.0000160
S 1
1 0.0598450 1.0000000
S 1
1 0.2706150 1.0000000
S 1
1 0.1285220 1.0000000
S 1
1 0.0244390 1.0000000
P 7
1 53.7217630 0.0000530
2 25.4683320 -0.0002790
3 12.0739880 0.0012910
4 5.7240180 -0.0084230
5 2.7136340 0.0629900
6 1.2864750 -0.2177580
7 0.2681730 0.4242890
P 1
1 0.6098900 1.0000000
P 1
1 0.0500490 1.0000000
P 1
1 0.1174810 1.0000000
P 1
1 0.0182360 1.0000000
D 1
1 0.8023570 1.0000000
D 1
1 0.3301090 1.0000000
D 1
1 0.1358150 1.0000000
D 1
1 0.0512360 1.0000000
F 1
1 0.5423170 1.0000000
F 1
1 0.2149260 1.0000000
F 1
1 0.0890460 1.0000000
G 1
1 0.4148900 1.0000000
G 1
1 0.1854140 1.0000000
TELLURIUM
S 12
1 356.2703560 0.0000780
2 200.2259260 -0.0001580
3 112.5280860 0.0004070
4 63.2414120 -0.0005760
5 35.5420260 0.0013890
6 19.9748170 -0.0026460
7 11.2259580 0.0089500
8 6.3090510 -0.0437500
9 3.5457220 0.1842070
10 1.9927150 -0.1940200
11 1.1199170 -0.3627430
12 0.0680180 0.1275080
S 1
1 0.3022750 1.0000000
S 1
1 0.6333530 1.0000000
S 1
1 0.1455260 1.0000000
S 1
1 0.0497320 1.0000000
P 8
1 30.8220740 0.0001610
2 17.3592880 -0.0011280
3 9.7769170 0.0062950
4 5.5064540 -0.0359990
5 3.1012880 0.1493110
6 1.7466750 -0.2489380
7 0.9837440 -0.0648310
8 0.0443650 0.0829350
P 1
1 0.1981350 1.0000000
P 1
1 0.4038890 1.0000000
P 1
1 0.0951630 1.0000000
P 1
1 0.0320360 1.0000000
D 1
1 0.9647710 1.0000000
D 1
1 0.3941280 1.0000000
D 1
1 0.1610090 1.0000000
D 1
1 0.0628290 1.0000000
F 1
1 0.5924370 1.0000000
F 1
1 0.2287610 1.0000000
F 1
1 0.1042840 1.0000000
G 1
1 0.4281190 1.0000000
G 1
1 0.2102630 1.0000000
IODINE
S 11
1 208.3634160 0.0000170
2 117.8734120 0.0000430
3 66.6822490 -0.0002200
4 37.7228610 0.0008860
5 21.3402260 -0.0029400
6 12.0723940 0.0131530
7 6.8294820 -0.0737860
8 3.8635110 0.2725530
9 2.1856300 -0.2496550
10 1.2364340 -0.4287590
11 0.0775970 0.1220050
S 1
1 0.3405190 1.0000000
S 1
1 0.6858370 1.0000000
S 1
1 0.1656200 1.0000000
S 1
1 0.0581080 1.0000000
P 7
1 9.5386090 0.0019140
2 5.9554680 -0.0213810
3 3.7183190 0.0942320
4 2.3215470 -0.0995310
5 1.4494670 -0.1457100
6 0.9049800 -0.0001730
7 0.0496780 0.0744090
P 1
1 0.2183660 1.0000000
P 1
1 0.4373980 1.0000000
P 1
1 0.1059870 1.0000000
P 1
1 0.0376530 1.0000000
D 1
1 1.0796940 1.0000000
D 1
1 0.4488510 1.0000000
D 1
1 0.1865970 1.0000000
D 1
1 0.0747970 1.0000000
F 1
1 0.7012160 1.0000000
F 1
1 0.2728500 1.0000000
F 1
1 0.1507360 1.0000000
G 1
1 0.4798740 1.0000000
G 1
1 0.2442490 1.0000000

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data/basis/aug-cc-pvtz-nr
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@ -1,466 +0,0 @@
GALLIUM
S 12
1 183.6812990 0.0000460
2 101.6371440 -0.0002650
3 56.2393070 0.0009720
4 31.1191320 -0.0033350
5 17.2192800 0.0135370
6 9.5280160 -0.0602290
7 5.2721770 0.1745210
8 2.9172760 -0.1409590
9 1.6142290 -0.1325860
10 0.8932080 -0.1725520
11 0.4934650 0.0809420
12 0.0442640 0.1400920
S 1
1 0.2128450 1.0000000
S 1
1 0.0976160 1.0000000
S 1
1 0.0287480 1.0000000
P 8
1 16.3427320 0.0006170
2 9.0348110 -0.0063630
3 4.9947470 0.0317160
4 2.7612640 -0.0473460
5 1.5265190 -0.0485180
6 0.8439110 -0.0000290
7 0.3257830 0.1817710
8 0.0274030 0.1471610
P 1
1 0.1428090 1.0000000
P 1
1 0.0628660 1.0000000
P 1
1 0.0146100 1.0000000
D 1
1 0.3158480 1.0000000
D 1
1 0.1115430 1.0000000
D 1
1 0.0349270 1.0000000
F 1
1 0.2838330 1.0000000
F 1
1 0.0969550 1.0000000
GERMANIUM
S 12
1 592.2227540 -0.0000190
2 299.5004840 0.0001000
3 151.4641900 -0.0003130
4 76.5988780 0.0008530
5 38.7377900 -0.0024180
6 19.5905800 0.0087550
7 9.9074010 -0.0432530
8 5.0103970 0.1713900
9 2.5338720 -0.2158420
10 1.2814360 -0.2356390
11 0.5804130 -0.0220740
12 0.0612490 0.1710640
S 1
1 0.3085610 1.0000000
S 1
1 0.1385560 1.0000000
S 1
1 0.0427720 1.0000000
P 8
1 39.8392630 -0.0000910
2 19.8113590 0.0007200
3 9.8518380 -0.0055920
4 4.8991440 0.0369160
5 2.4362580 -0.0945060
6 1.2115080 -0.0406190
7 0.4381410 0.1875780
8 0.0394470 0.1315550
P 1
1 0.2001130 1.0000000
P 1
1 0.0899340 1.0000000
P 1
1 0.0258390 1.0000000
D 1
1 0.4040690 1.0000000
D 1
1 0.1474090 1.0000000
D 1
1 0.0509290 1.0000000
F 1
1 0.3534250 1.0000000
F 1
1 0.1330530 1.0000000
ARSENIC
S 12
1 496.0746690 0.0000290
2 251.7883940 -0.0000020
3 127.7980900 0.0000320
4 64.8653880 0.0002310
5 32.9231720 -0.0004030
6 16.7105340 0.0027270
7 8.4816230 -0.0190750
8 4.3049450 0.1361090
9 2.1850240 -0.2911950
10 1.1090340 -0.2076360
11 0.2578990 0.5387640
12 0.0624670 0.0794250
S 1
1 0.5075100 1.0000000
S 1
1 0.1284130 1.0000000
S 1
1 0.0538310 1.0000000
P 8
1 41.4842770 -0.0000540
2 20.4337600 0.0004690
3 10.0649830 -0.0040960
4 4.9576720 0.0352440
5 2.4419830 -0.1155690
6 1.2028380 -0.0371340
7 0.2455840 0.4434070
8 0.0505590 0.1110690
P 1
1 0.5249080 1.0000000
P 1
1 0.1131620 1.0000000
P 1
1 0.0370980 1.0000000
D 1
1 0.4015240 1.0000000
D 1
1 0.1716520 1.0000000
D 1
1 0.0626400 1.0000000
F 1
1 0.4315080 1.0000000
F 1
1 0.1582380 1.0000000
SELENIUM
S 12
1 522.2066270 0.0000120
2 268.1260450 0.0000290
3 137.6688310 -0.0000860
4 70.6858120 0.0004230
5 36.2935020 -0.0011160
6 18.6348330 0.0049530
7 9.5680210 -0.0318050
8 4.9126830 0.1821030
9 2.5224080 -0.3325320
10 1.2951260 -0.2403320
11 0.3134160 0.5510190
12 0.0751520 0.0818210
S 1
1 0.6044890 1.0000000
S 1
1 0.1564510 1.0000000
S 1
1 0.0664920 1.0000000
P 8
1 38.7220300 0.0001650
2 18.8022560 0.0001260
3 9.1298120 -0.0001570
4 4.4331630 0.0173710
5 2.1526110 -0.1135640
6 1.0452430 0.0166320
7 0.2546820 0.4379090
8 0.0539470 0.0868900
P 1
1 0.5326430 1.0000000
P 1
1 0.1191950 1.0000000
P 1
1 0.0415830 1.0000000
D 1
1 0.4754120 1.0000000
D 1
1 0.2077760 1.0000000
D 1
1 0.0776480 1.0000000
F 1
1 0.4817040 1.0000000
F 1
1 0.1915460 1.0000000
BROMINE
S 12
1 762.0066790 0.0000520
2 376.6365900 -0.0000230
3 186.1599440 0.0001490
4 92.0131660 0.0001420
5 45.4792930 0.0001820
6 22.4790230 0.0014490
7 11.1106930 -0.0118330
8 5.4916760 0.1119000
9 2.7143670 -0.2561560
10 1.3416290 -0.4007910
11 0.3988620 0.5908340
12 0.0901270 0.0897840
S 1
1 0.9528400 1.0000000
S 1
1 0.1919290 1.0000000
S 1
1 0.0808210 1.0000000
P 8
1 77.0646890 0.0000120
2 33.1900760 0.0001780
3 14.2942400 -0.0008620
4 6.1562170 0.0165350
5 2.6513480 -0.1173210
6 1.1418780 -0.0129850
7 0.3131070 0.4482900
8 0.0641740 0.0906150
P 1
1 0.1442090 1.0000000
P 1
1 0.6656170 1.0000000
P 1
1 0.0510520 1.0000000
D 1
1 0.6013860 1.0000000
D 1
1 0.2523660 1.0000000
D 1
1 0.0967350 1.0000000
F 1
1 0.5812580 1.0000000
F 1
1 0.2592890 1.0000000
INDIUM
S 12
1 260.4103720 0.0000290
2 140.3828170 -0.0000600
3 75.6779970 0.0001780
4 40.7967250 -0.0002890
5 21.9928230 0.0008310
6 11.8559580 -0.0019540
7 6.3913460 0.0082930
8 3.4454660 -0.0518320
9 1.8573920 0.2843780
10 1.0012890 -0.5640840
11 0.5397780 -0.0474790
12 0.0408800 0.1725080
S 1
1 0.2006590 1.0000000
S 1
1 0.0910510 1.0000000
S 1
1 0.0259950 1.0000000
P 8
1 48.6768460 0.0000410
2 22.0983850 -0.0002010
3 10.0322570 0.0008460
4 4.5544590 -0.0048970
5 2.0676400 0.0400620
6 0.9386700 -0.1697800
7 0.4261390 0.0661640
8 0.0281940 0.2193230
P 1
1 0.1658410 1.0000000
P 1
1 0.0683640 1.0000000
P 1
1 0.0149830 1.0000000
D 2
1 0.6271790 -0.1550755
2 0.2358160 0.7292935
D 1
1 0.0886660 1.0000000
D 1
1 0.0295360 1.0000000
F 1
1 0.2390940 1.0000000
F 1
1 0.0826760 1.0000000
TIN
S 12
1 38.4899420 0.0001220
2 24.2856410 -0.0006380
3 15.3232850 0.0025740
4 9.6683900 -0.0108040
5 6.1003740 0.0552060
6 3.8490960 -0.2612420
7 2.4286290 0.7008960
8 1.5323690 -0.6044690
9 0.9668650 -0.2359100
10 0.6100540 -0.1507990
11 0.3849200 0.2148350
12 0.0444900 0.0956740
S 1
1 0.1866400 1.0000000
S 1
1 0.0920920 1.0000000
S 1
1 0.0347710 1.0000000
P 8
1 60.2212000 0.0000420
2 27.5393180 -0.0002100
3 12.5938050 0.0009210
4 5.7591810 -0.0056980
5 2.6336890 0.0451000
6 1.2043930 -0.1728060
7 0.5507720 0.0285410
8 0.0396340 0.2073430
P 1
1 0.2244350 1.0000000
P 1
1 0.0951810 1.0000000
P 1
1 0.0252210 1.0000000
D 1
1 0.2699130 1.0000000
D 1
1 0.1140290 1.0000000
D 1
1 0.0418500 1.0000000
F 1
1 0.2846360 1.0000000
F 1
1 0.1074800 1.0000000
ANTIMONY
S 12
1 134.4073070 -0.0000050
2 78.1665010 0.0001560
3 45.4588520 -0.0006210
4 26.4372480 0.0020130
5 15.3749620 -0.0061710
6 8.9415300 0.0238200
7 5.2000750 -0.1121760
8 3.0241780 0.3682080
9 1.7587540 -0.3713390
10 1.0228290 -0.3157270
11 0.5948410 0.0000160
12 0.0598450 0.1430470
S 1
1 0.2706150 1.0000000
S 1
1 0.1285220 1.0000000
S 1
1 0.0428380 1.0000000
P 8
1 53.7217630 0.0000530
2 25.4683320 -0.0002790
3 12.0739880 0.0012910
4 5.7240180 -0.0084230
5 2.7136340 0.0629900
6 1.2864750 -0.2177580
7 0.6098900 0.0253020
8 0.0500490 0.1852460
P 1
1 0.2681730 1.0000000
P 1
1 0.1174810 1.0000000
P 1
1 0.0322940 1.0000000
D 1
1 0.2902980 1.0000000
D 1
1 0.1427360 1.0000000
D 1
1 0.0530050 1.0000000
F 1
1 0.3351440 1.0000000
F 1
1 0.1260310 1.0000000
TELLURIUM
S 13
1 356.2703560 0.0000780
2 200.2259260 -0.0001580
3 112.5280860 0.0004070
4 63.2414120 -0.0005760
5 35.5420260 0.0013890
6 19.9748170 -0.0026460
7 11.2259580 0.0089500
8 6.3090510 -0.0437500
9 3.5457220 0.1842070
10 1.9927150 -0.1940200
11 1.1199170 -0.3627430
12 0.3022750 0.5650470
13 0.0680180 0.1275080
S 1
1 0.6333530 1.0000000
S 1
1 0.1455260 1.0000000
S 1
1 0.0545640 1.0000000
P 9
1 30.8220740 0.0001610
2 17.3592880 -0.0011280
3 9.7769170 0.0062950
4 5.5064540 -0.0359990
5 3.1012880 0.1493110
6 1.7466750 -0.2489380
7 0.9837440 -0.0648310
8 0.1981350 0.4699770
9 0.0443650 0.0829350
P 1
1 0.4038890 1.0000000
P 1
1 0.0951630 1.0000000
P 1
1 0.0362710 1.0000000
D 2
1 0.9647710 -0.1793582
2 0.3941280 0.5744324
D 1
1 0.1610090 1.0000000
D 1
1 0.0662560 1.0000000
F 1
1 0.3609320 1.0000000
F 1
1 0.1481570 1.0000000
IODINE
S 12
1 208.3634160 0.0000170
2 117.8734120 0.0000430
3 66.6822490 -0.0002200
4 37.7228610 0.0008860
5 21.3402260 -0.0029400
6 12.0723940 0.0131530
7 6.8294820 -0.0737860
8 3.8635110 0.2725530
9 2.1856300 -0.2496550
10 1.2364340 -0.4287590
11 0.3405190 0.5919630
12 0.0775970 0.1220050
S 1
1 0.6858370 1.0000000
S 1
1 0.1656200 1.0000000
S 1
1 0.0657390 1.0000000
P 8
1 9.5386090 0.0019140
2 5.9554680 -0.0213810
3 3.7183190 0.0942320
4 2.3215470 -0.0995310
5 1.4494670 -0.1457100
6 0.9049800 -0.0001730
7 0.2183660 0.4617230
8 0.0496780 0.0744090
P 1
1 0.4373980 1.0000000
P 1
1 0.1059870 1.0000000
P 1
1 0.0418350 1.0000000
D 2
1 1.0796940 -0.1205572
2 0.4488510 0.5583476
D 1
1 0.1865970 1.0000000
D 1
1 0.0738310 1.0000000
F 1
1 0.4293190 1.0000000
F 1
1 0.1939730 1.0000000

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data/basis/aug-cc-pwcvqz
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data/basis/aug-cc-pwcvtz
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POTASSIUM
S 7
1 0.11700E+05 0.66806E-02
2 0.17627E+04 0.49297E-01
3 0.40300E+03 0.21643E+00
4 0.11520E+03 0.50000E+00
5 0.37693E+02 0.43209E+00
6 0.51906E+01 0.21821E-01
7 0.51212E+00 -0.34634E-02
S 7
1 0.11700E+05 -0.84480E-03
2 0.17627E+04 -0.68033E-02
3 0.40300E+03 -0.28680E-01
4 0.11520E+03 -0.99591E-01
5 0.37693E+02 -0.80208E-01
6 0.51906E+01 0.50000E+00
7 0.51212E+00 0.44969E-01
S 7
1 0.11700E+05 0.27396E-03
2 0.17627E+04 0.22356E-02
3 0.40300E+03 0.93160E-02
4 0.11520E+03 0.34039E-01
5 0.37693E+02 0.27069E-01
6 0.51906E+01 -0.27541E+00
7 0.51212E+00 0.50000E+00
S 7
1 0.11700E+05 0.16212E-03
2 0.17627E+04 0.13221E-02
3 0.40300E+03 0.55206E-02
4 0.11520E+03 0.20179E-01
5 0.37693E+02 0.16240E-01
6 0.51906E+01 -0.17421E+00
7 0.51212E+00 0.50000E+00
S 1
1 0.34289E-01 1.0000000
S 1
1 0.11430E-01 1.0000000
P 6
1 0.20292E+03 0.26919E-01
2 0.47229E+02 0.16901E+00
3 0.14320E+02 0.46749E+00
4 0.47180E+01 0.50000E+00
5 0.11465E+01 0.77563E-01
6 0.33359E+00 -0.15304E-01
P 6
1 0.20292E+03 -0.71552E-02
2 0.47229E+02 -0.45049E-01
3 0.14320E+02 -0.14000E+00
4 0.47180E+01 -0.11626E+00
5 0.11465E+01 0.42769E+00
6 0.33359E+00 0.50000E+00
P 1
1 0.66700E-01 1.0000000
P 1
1 0.16675E-01 1.0000000
CALCIUM
S 7
1 0.13100E+05 0.66249E-02
2 0.19736E+04 0.48908E-01
3 0.45122E+03 0.21524E+00
4 0.12902E+03 0.50000E+00
5 0.42226E+02 0.43720E+00
6 0.59019E+01 0.22828E-01
7 0.62065E+00 -0.38011E-02
S 7
1 0.13100E+05 -0.84491E-03
2 0.19736E+04 -0.67975E-02
3 0.45122E+03 -0.28786E-01
4 0.12902E+03 -0.10001E+00
5 0.42226E+02 -0.82929E-01
6 0.59019E+01 0.50000E+00
7 0.62065E+00 0.46934E-01
S 7
1 0.13100E+05 0.28173E-03
2 0.19736E+04 0.22976E-02
3 0.45122E+03 0.96153E-02
4 0.12902E+03 0.35205E-01
5 0.42226E+02 0.28853E-01
6 0.59019E+01 -0.28622E+00
7 0.62065E+00 0.50000E+00
S 7
1 0.13100E+05 0.16173E-03
2 0.19736E+04 0.13195E-02
3 0.45122E+03 0.55252E-02
4 0.12902E+03 0.20293E-01
5 0.42226E+02 0.16750E-01
6 0.59019E+01 -0.17702E+00
7 0.62065E+00 0.50000E+00
S 1
1 0.48923E-01 1.0000000
S 1
1 0.16308E-01 1.0000000
P 6
1 0.23476E+03 0.25391E-01
2 0.54750E+02 0.16141E+00
3 0.16675E+02 0.45563E+00
4 0.55491E+01 0.50000E+00
5 0.14127E+01 0.83328E-01
6 0.43559E+00 -0.15832E-01
P 6
1 0.23476E+03 -0.72251E-02
2 0.54750E+02 -0.46231E-01
3 0.16675E+02 -0.14603E+00
4 0.55491E+01 -0.12928E+00
5 0.14127E+01 0.42412E+00
6 0.43559E+00 0.50000E+00
P 1
1 0.87100E-01 1.0000000
P 1
1 0.21775E-01 1.0000000
GALLIUM
S 7
1 0.32518E+05 0.64796E-02
2 0.48984E+04 0.47895E-01
3 0.11205E+04 0.21257E+00
4 0.32165E+03 0.50000E+00
5 0.10652E+03 0.45042E+00
6 0.16461E+02 0.26287E-01
7 0.19606E+01 -0.43419E-02
S 7
1 0.32518E+05 -0.86979E-03
2 0.48984E+04 -0.69755E-02
3 0.11205E+04 -0.30065E-01
4 0.32165E+03 -0.10477E+00
5 0.10652E+03 -0.93282E-01
6 0.16461E+02 0.50000E+00
7 0.19606E+01 0.45974E-01
S 7
1 0.32518E+05 0.30313E-03
2 0.48984E+04 0.24867E-02
3 0.11205E+04 0.10459E-01
4 0.32165E+03 0.39426E-01
5 0.10652E+03 0.33267E-01
6 0.16461E+02 -0.30729E+00
7 0.19606E+01 0.50000E+00
S 7
1 0.32518E+05 0.17542E-03
2 0.48984E+04 0.14405E-02
3 0.11205E+04 0.60576E-02
4 0.32165E+03 0.22957E-01
5 0.10652E+03 0.19463E-01
6 0.16461E+02 -0.19306E+00
7 0.19606E+01 0.50000E+00
S 1
1 0.13897E+00 1.0000000
S 1
1 0.46323E-01 1.0000000
P 6
1 0.66913E+03 0.22011E-01
2 0.15739E+03 0.14768E+00
3 0.49046E+02 0.44246E+00
4 0.17088E+02 0.50000E+00
5 0.48489E+01 0.85190E-01
6 0.15404E+01 -0.11890E-01
P 6
1 0.66913E+03 -0.70070E-02
2 0.15739E+03 -0.47280E-01
3 0.49046E+02 -0.16133E+00
4 0.17088E+02 -0.14368E+00
5 0.48489E+01 0.41775E+00
6 0.15404E+01 0.50000E+00
P 6
1 0.66913E+03 -0.60655E-02
2 0.15739E+03 -0.42072E-01
3 0.49046E+02 -0.13980E+00
4 0.17088E+02 -0.13597E+00
5 0.48489E+01 0.50000E+00
6 0.15404E+01 0.35834E+00
P 1
1 0.11947E+00 1.0000000
P 1
1 0.29868E-01 1.0000000
D 4
1 0.37511E+02 0.69317E-01
2 0.10190E+02 0.29699E+00
3 0.31145E+01 0.50000E+00
4 0.83319E+00 0.41181E+00
GERMANIUM
S 7
1 0.34756E+05 0.64652E-02
2 0.52355E+04 0.47793E-01
3 0.11976E+04 0.21227E+00
4 0.34385E+03 0.50000E+00
5 0.11393E+03 0.45186E+00
6 0.17697E+02 0.26657E-01
7 0.21448E+01 -0.45014E-02
S 7
1 0.34756E+05 -0.87051E-03
2 0.52355E+04 -0.69796E-02
3 0.11976E+04 -0.30121E-01
4 0.34385E+03 -0.10501E+00
5 0.11393E+03 -0.94135E-01
6 0.17697E+02 0.50000E+00
7 0.21448E+01 0.46990E-01
S 7
1 0.34756E+05 0.30600E-03
2 0.52355E+04 0.25095E-02
3 0.11976E+04 0.10570E-01
4 0.34385E+03 0.39864E-01
5 0.11393E+03 0.33925E-01
6 0.17697E+02 -0.31100E+00
7 0.21448E+01 0.50000E+00
S 7
1 0.34756E+05 0.17397E-03
2 0.52355E+04 0.14287E-02
3 0.11976E+04 0.60144E-02
4 0.34385E+03 0.22822E-01
5 0.11393E+03 0.19492E-01
6 0.17697E+02 -0.19266E+00
7 0.21448E+01 0.50000E+00
S 1
1 0.17441E+00 1.0000000
S 1
1 0.58135E-01 1.0000000
P 6
1 0.72452E+03 0.21519E-01
2 0.17051E+03 0.14503E+00
3 0.53205E+02 0.43776E+00
4 0.18584E+02 0.50000E+00
5 0.53391E+01 0.87780E-01
6 0.17314E+01 -0.12215E-01
P 6
1 0.72452E+03 -0.68930E-02
2 0.17051E+03 -0.46759E-01
3 0.53205E+02 -0.16055E+00
4 0.18584E+02 -0.14650E+00
5 0.53391E+01 0.40654E+00
6 0.17314E+01 0.50000E+00
P 6
1 0.72452E+03 -0.59909E-02
2 0.17051E+03 -0.41854E-01
3 0.53205E+02 -0.13975E+00
4 0.18584E+02 -0.13987E+00
5 0.53391E+01 0.50000E+00
6 0.17314E+01 0.36023E+00
P 1
1 0.16012E+00 1.0000000
P 1
1 0.40029E-01 1.0000000
D 4
1 0.43059E+02 0.65306E-01
2 0.11804E+02 0.28779E+00
3 0.36775E+01 0.50000E+00
4 0.10291E+01 0.40102E+00
ARSENIC
S 7
1 0.37076E+05 0.64504E-02
2 0.55849E+04 0.47689E-01
3 0.12775E+04 0.21196E+00
4 0.36685E+03 0.50000E+00
5 0.12160E+03 0.45330E+00
6 0.18979E+02 0.27025E-01
7 0.23416E+01 -0.46585E-02
S 7
1 0.37076E+05 -0.87102E-03
2 0.55849E+04 -0.69822E-02
3 0.12775E+04 -0.30170E-01
4 0.36685E+03 -0.10522E+00
5 0.12160E+03 -0.94974E-01
6 0.18979E+02 0.50000E+00
7 0.23416E+01 0.47958E-01
S 7
1 0.37076E+05 0.30870E-03
2 0.55849E+04 0.25309E-02
3 0.12775E+04 0.10677E-01
4 0.36685E+03 0.40279E-01
5 0.12160E+03 0.34578E-01
6 0.18979E+02 -0.31468E+00
7 0.23416E+01 0.50000E+00
S 7
1 0.37076E+05 0.17282E-03
2 0.55849E+04 0.14192E-02
3 0.12775E+04 0.59809E-02
4 0.36685E+03 0.22726E-01
5 0.12160E+03 0.19551E-01
6 0.18979E+02 -0.19261E+00
7 0.23416E+01 0.50000E+00
S 1
1 0.21089E+00 1.0000000
S 1
1 0.70295E-01 1.0000000
P 6
1 0.78136E+03 0.21115E-01
2 0.18397E+03 0.14286E+00
3 0.57480E+02 0.43386E+00
4 0.20130E+02 0.50000E+00
5 0.58418E+01 0.90099E-01
6 0.19352E+01 -0.12582E-01
P 6
1 0.78136E+03 -0.68265E-02
2 0.18397E+03 -0.46501E-01
3 0.57480E+02 -0.16061E+00
4 0.20130E+02 -0.14916E+00
5 0.58418E+01 0.39850E+00
6 0.19352E+01 0.50000E+00
P 6
1 0.78136E+03 -0.59138E-02
2 0.18397E+03 -0.41566E-01
3 0.57480E+02 -0.13940E+00
4 0.20130E+02 -0.14268E+00
5 0.58418E+01 0.50000E+00
6 0.19352E+01 0.35672E+00
P 1
1 0.20202E+00 1.0000000
P 1
1 0.50504E-01 1.0000000
D 4
1 0.48794E+02 0.62126E-01
2 0.13477E+02 0.28036E+00
3 0.42626E+01 0.50000E+00
4 0.12350E+01 0.39254E+00
SELENIUM
S 7
1 0.39475E+05 0.64361E-02
2 0.59461E+04 0.47590E-01
3 0.13602E+04 0.21165E+00
4 0.39064E+03 0.50000E+00
5 0.12953E+03 0.45473E+00
6 0.20309E+02 0.27392E-01
7 0.25506E+01 -0.48156E-02
S 7
1 0.39475E+05 -0.87145E-03
2 0.59461E+04 -0.69843E-02
3 0.13602E+04 -0.30215E-01
4 0.39064E+03 -0.10542E+00
5 0.12953E+03 -0.95798E-01
6 0.20309E+02 0.50000E+00
7 0.25506E+01 0.48904E-01
S 7
1 0.39475E+05 0.31130E-03
2 0.59461E+04 0.25513E-02
3 0.13602E+04 0.10780E-01
4 0.39064E+03 0.40677E-01
5 0.12953E+03 0.35226E-01
6 0.20309E+02 -0.31831E+00
7 0.25506E+01 0.50000E+00
S 7
1 0.39475E+05 0.17182E-03
2 0.59461E+04 0.14111E-02
3 0.13602E+04 0.59528E-02
4 0.39064E+03 0.22647E-01
5 0.12953E+03 0.19626E-01
6 0.20309E+02 -0.19275E+00
7 0.25506E+01 0.50000E+00
S 1
1 0.24979E+00 1.0000000
S 1
1 0.83263E-01 1.0000000
P 6
1 0.83900E+03 0.20814E-01
2 0.19762E+03 0.14130E+00
3 0.61821E+02 0.43103E+00
4 0.21706E+02 0.50000E+00
5 0.63458E+01 0.91969E-01
6 0.21475E+01 -0.12998E-01
P 6
1 0.83900E+03 -0.68145E-02
2 0.19762E+03 -0.46557E-01
3 0.61821E+02 -0.16168E+00
4 0.21706E+02 -0.15159E+00
5 0.63458E+01 0.39440E+00
6 0.21475E+01 0.50000E+00
P 6
1 0.83900E+03 -0.58001E-02
2 0.19762E+03 -0.40994E-01
3 0.61821E+02 -0.13788E+00
4 0.21706E+02 -0.14360E+00
5 0.63458E+01 0.50000E+00
6 0.21475E+01 0.33994E+00
P 1
1 0.24524E+00 1.0000000
P 1
1 0.61310E-01 1.0000000
D 4
1 0.54720E+02 0.59557E-01
2 0.15209E+02 0.27431E+00
3 0.48700E+01 0.50000E+00
4 0.14509E+01 0.38567E+00
BROMINE
S 7
1 0.41956E+05 0.64215E-02
2 0.63198E+04 0.47487E-01
3 0.14457E+04 0.21134E+00
4 0.41524E+03 0.50000E+00
5 0.13773E+03 0.45616E+00
6 0.21686E+02 0.27752E-01
7 0.27710E+01 -0.49678E-02
S 7
1 0.41956E+05 -0.87170E-03
2 0.63198E+04 -0.69847E-02
3 0.14457E+04 -0.30252E-01
4 0.41524E+03 -0.10560E+00
5 0.13773E+03 -0.96604E-01
6 0.21686E+02 0.50000E+00
7 0.27710E+01 0.49789E-01
S 7
1 0.41956E+05 0.31368E-03
2 0.63198E+04 0.25700E-02
3 0.14457E+04 0.10875E-01
4 0.41524E+03 0.41048E-01
5 0.13773E+03 0.35855E-01
6 0.21686E+02 -0.32181E+00
7 0.27710E+01 0.50000E+00
S 7
1 0.41956E+05 0.17100E-03
2 0.63198E+04 0.14043E-02
3 0.14457E+04 0.59304E-02
4 0.41524E+03 0.22591E-01
5 0.13773E+03 0.19718E-01
6 0.21686E+02 -0.19307E+00
7 0.27710E+01 0.50000E+00
S 1
1 0.29002E+00 1.0000000
S 1
1 0.96674E-01 1.0000000
P 6
1 0.89656E+03 0.20639E-01
2 0.21126E+03 0.14047E+00
3 0.66163E+02 0.42956E+00
4 0.23291E+02 0.50000E+00
5 0.68373E+01 0.93239E-01
6 0.23641E+01 -0.13486E-01
P 6
1 0.89656E+03 -0.68701E-02
2 0.21126E+03 -0.47007E-01
3 0.66163E+02 -0.16402E+00
4 0.23291E+02 -0.15377E+00
5 0.68373E+01 0.39517E+00
6 0.23641E+01 0.50000E+00
P 6
1 0.89656E+03 -0.56951E-02
2 0.21126E+03 -0.40391E-01
3 0.66163E+02 -0.13628E+00
4 0.23291E+02 -0.14269E+00
5 0.68373E+01 0.50000E+00
6 0.23641E+01 0.32013E+00
P 1
1 0.29044E+00 1.0000000
P 1
1 0.72610E-01 1.0000000
D 4
1 0.60862E+02 0.57410E-01
2 0.17007E+02 0.26921E+00
3 0.55023E+01 0.50000E+00
4 0.16773E+01 0.37994E+00
KRYPTON
S 7
1 0.44517E+05 0.64072E-02
2 0.67055E+04 0.47387E-01
3 0.15339E+04 0.21103E+00
4 0.44062E+03 0.50000E+00
5 0.14618E+03 0.45755E+00
6 0.23110E+02 0.28105E-01
7 0.30025E+01 -0.51152E-02
S 7
1 0.44517E+05 -0.87186E-03
2 0.67055E+04 -0.69845E-02
3 0.15339E+04 -0.30286E-01
4 0.44062E+03 -0.10576E+00
5 0.14618E+03 -0.97387E-01
6 0.23110E+02 0.50000E+00
7 0.30025E+01 0.50619E-01
S 7
1 0.44517E+05 0.31589E-03
2 0.67055E+04 0.25872E-02
3 0.15339E+04 0.10963E-01
4 0.44062E+03 0.41394E-01
5 0.14618E+03 0.36463E-01
6 0.23110E+02 -0.32515E+00
7 0.30025E+01 0.50000E+00
S 7
1 0.44517E+05 0.17032E-03
2 0.67055E+04 0.13987E-02
3 0.15339E+04 0.59124E-02
4 0.44062E+03 0.22551E-01
5 0.14618E+03 0.19820E-01
6 0.23110E+02 -0.19352E+00
7 0.30025E+01 0.50000E+00
S 1
1 0.33188E+00 1.0000000
S 1
1 0.11063E+00 1.0000000
P 6
1 0.95381E+03 0.20576E-01
2 0.22482E+03 0.14031E+00
3 0.70490E+02 0.42930E+00
4 0.24881E+02 0.50000E+00
5 0.73138E+01 0.93974E-01
6 0.25832E+01 -0.14047E-01
P 6
1 0.95381E+03 -0.69883E-02
2 0.22482E+03 -0.47830E-01
3 0.70490E+02 -0.16755E+00
4 0.24881E+02 -0.15577E+00
5 0.73138E+01 0.40050E+00
6 0.25832E+01 0.50000E+00
P 6
1 0.95381E+03 -0.56004E-02
2 0.22482E+03 -0.39776E-01
3 0.70490E+02 -0.13466E+00
4 0.24881E+02 -0.14021E+00
5 0.73138E+01 0.50000E+00
6 0.25832E+01 0.29866E+00
P 1
1 0.33864E+00 1.0000000
P 1
1 0.84661E-01 1.0000000
D 4
1 0.67223E+02 0.55591E-01
2 0.18872E+02 0.26487E+00
3 0.61596E+01 0.50000E+00
4 0.19141E+01 0.37507E+00

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@ -1,496 +0,0 @@
HYDROGEN
S 2
1 0.434480E+01 0.906615E-01
2 0.660491E+00 0.500000E+00
S 1
1 0.136687E+00 1.0000000
S 1
1 0.271740E-01 1.0000000
HELIUM
S 2
1 0.132100E+02 0.102573E+00
2 0.194344E+01 0.500000E+00
S 1
1 0.354434E+00 1.0000000
S 1
1 0.623700E-01 1.0000000
LITHIUM
S 3
1 0.975848E+02 0.296280E-01
2 0.147546E+02 0.190413E+00
3 0.322332E+01 0.500000E+00
S 3
1 0.147546E+02 -0.641345E-02
2 0.322332E+01 -0.986683E-01
3 0.787889E+00 -0.500000E+00
S 1
1 0.510091E-01 1.0000000
S 1
1 0.122900E-01 1.0000000
P 2
1 0.214500E+01 0.175367E-01
2 0.330000E+00 0.500000E+00
P 1
1 0.368700E-01 1.0000000
BERYLLIUM
S 3
1 0.187544E+03 0.330690E-01
2 0.283449E+02 0.219905E+00
3 0.626138E+01 0.500000E+00
S 3
1 0.283449E+02 -0.192899E-02
2 0.626138E+01 -0.153342E+00
3 0.158372E+01 -0.500000E+00
S 1
1 0.108575E+00 1.0000000
S 1
1 0.258500E-01 1.0000000
P 2
1 0.279500E+01 0.387621E-01
2 0.430000E+00 0.500000E+00
P 1
1 0.775500E-01 1.0000000
BORON
S 3
1 0.303729E+03 0.360008E-01
2 0.458945E+02 0.243709E+00
3 0.102055E+02 0.500000E+00
S 3
1 0.458945E+02 -0.164072E-03
2 0.102055E+02 -0.182434E+00
3 0.263484E+01 -0.500000E+00
S 1
1 0.193796E+00 1.0000000
S 1
1 0.456000E-01 1.0000000
P 3
1 0.181374E+02 0.106434E-01
2 0.279036E+01 0.104662E+00
3 0.541947E+00 0.500000E+00
P 1
1 0.118759E+00 1.0000000
P 1
1 0.249400E-01 1.0000000
CARBON
S 3
1 0.446509E+03 0.399403E-01
2 0.674620E+02 0.276430E+00
3 0.150674E+02 0.500000E+00
S 3
1 0.674620E+02 0.202839E-02
2 0.150674E+02 -0.209826E+00
3 0.393876E+01 -0.500000E+00
S 1
1 0.299915E+00 1.0000000
S 1
1 0.697480E-01 1.0000000
P 3
1 0.283900E+02 0.106039E-01
2 0.436769E+01 0.110992E+00
3 0.869817E+00 0.500000E+00
P 1
1 0.188934E+00 1.0000000
P 1
1 0.393610E-01 1.0000000
NITROGEN
S 3
1 0.615850E+03 0.453562E-01
2 0.930439E+02 0.321738E+00
3 0.208479E+02 0.500000E+00
S 3
1 0.930439E+02 0.461754E-02
2 0.208479E+02 -0.237770E+00
3 0.549589E+01 -0.500000E+00
S 1
1 0.426240E+00 1.0000000
S 1
1 0.979860E-01 1.0000000
P 3
1 0.407418E+02 0.105493E-01
2 0.626797E+01 0.115630E+00
3 0.126901E+01 0.500000E+00
P 1
1 0.273903E+00 1.0000000
P 1
1 0.567090E-01 1.0000000
OXYGEN
S 3
1 0.812125E+03 0.524568E-01
2 0.122693E+03 0.381395E+00
3 0.275608E+02 0.500000E+00
S 3
1 0.122693E+03 0.734305E-02
2 0.275608E+02 -0.264795E+00
3 0.731726E+01 -0.500000E+00
S 1
1 0.579240E+00 1.0000000
S 1
1 0.131650E+00 1.0000000
P 3
1 0.534157E+02 0.109414E-01
2 0.821779E+01 0.122418E+00
3 0.167544E+01 0.500000E+00
P 1
1 0.350672E+00 1.0000000
P 1
1 0.704160E-01 1.0000000
FLUORINE
S 3
1 0.103509E+04 0.618260E-01
2 0.156377E+03 0.460194E+00
3 0.351961E+02 0.500000E+00
S 3
1 0.156377E+03 0.100462E-01
2 0.351961E+02 -0.290560E+00
3 0.939211E+01 -0.500000E+00
S 1
1 0.753418E+00 1.0000000
S 1
1 0.169310E+00 1.0000000
P 3
1 0.688964E+02 0.110430E-01
2 0.105994E+02 0.126069E+00
3 0.217334E+01 0.500000E+00
P 1
1 0.448707E+00 1.0000000
P 1
1 0.890290E-01 1.0000000
NEON
S 3
1 0.128446E+04 0.657922E-01
2 0.194051E+03 0.500000E+00
3 0.437457E+02 0.443521E+00
S 3
1 0.194051E+03 0.125178E-01
2 0.437457E+02 -0.314374E+00
3 0.117195E+02 -0.500000E+00
S 1
1 0.947459E+00 1.0000000
S 1
1 0.210500E+00 1.0000000
P 3
1 0.867619E+02 0.110504E-01
2 0.133480E+02 0.128472E+00
3 0.275089E+01 0.500000E+00
P 1
1 0.564341E+00 1.0000000
P 1
1 0.111200E+00 1.0000000
SODIUM
S 5
1 0.455347E+04 0.563471E-02
2 0.685093E+03 0.420947E-01
3 0.155731E+03 0.190101E+00
4 0.433706E+02 0.500000E+00
5 0.133395E+02 0.491311E+00
S 5
1 0.685093E+03 0.292439E-03
2 0.155731E+03 0.343942E-02
3 0.433706E+02 0.412259E-01
4 0.133395E+02 0.109845E+00
5 0.231060E+01 -0.500000E+00
S 5
1 0.155731E+03 -0.425359E-04
2 0.433706E+02 -0.996727E-04
3 0.133395E+02 0.192127E-02
4 0.231060E+01 -0.718878E-01
5 0.706688E+00 -0.500000E+00
S 1
1 0.459422E-01 1.0000000
S 1
1 0.114100E-01 1.0000000
P 5
1 0.245653E+03 0.276204E-02
2 0.377928E+02 0.426656E-01
3 0.841339E+01 0.227581E+00
4 0.232105E+01 0.500000E+00
5 0.606579E+00 0.389920E+00
P 1
1 0.950000E-01 1.0000000
P 1
1 0.316700E-01 1.0000000
MAGNESIUM
S 5
1 0.552080E+04 0.550754E-02
2 0.830563E+03 0.411955E-01
3 0.188813E+03 0.186793E+00
4 0.526377E+02 0.496595E+00
5 0.162329E+02 0.500000E+00
S 5
1 0.830563E+03 0.423552E-03
2 0.188813E+03 0.409799E-02
3 0.526377E+02 0.531037E-01
4 0.162329E+02 0.134466E+00
5 0.292750E+01 -0.500000E+00
S 5
1 0.188813E+03 0.499220E-03
2 0.526377E+02 0.425265E-02
3 0.162329E+02 0.200485E-01
4 0.292750E+01 -0.170801E+00
5 0.947865E+00 -0.500000E+00
S 1
1 0.763610E-01 1.0000000
S 1
1 0.198900E-01 1.0000000
P 5
1 0.321446E+03 0.249849E-02
2 0.494532E+02 0.398794E-01
3 0.111157E+02 0.217888E+00
4 0.312725E+01 0.500000E+00
5 0.859401E+00 0.384796E+00
P 1
1 0.160000E+00 1.0000000
P 1
1 0.533300E-01 1.0000000
ALUMINUM
S 5
1 0.658711E+04 0.530939E-02
2 0.990919E+03 0.397560E-01
3 0.225287E+03 0.180899E+00
4 0.628659E+02 0.485575E+00
5 0.194320E+02 0.500000E+00
S 5
1 0.990919E+03 0.519023E-03
2 0.225287E+03 0.470398E-02
3 0.628659E+02 0.629492E-01
4 0.194320E+02 0.157931E+00
5 0.362074E+01 -0.500000E+00
S 5
1 0.225287E+03 0.652676E-03
2 0.628659E+02 0.553812E-02
3 0.194320E+02 0.260907E-01
4 0.362074E+01 -0.197344E+00
5 0.122881E+01 -0.500000E+00
S 1
1 0.120680E+00 1.0000000
S 1
1 0.289800E-01 1.0000000
P 5
1 0.470372E+03 -0.197155E-02
2 0.723649E+02 -0.334349E-01
3 0.165426E+02 -0.193303E+00
4 0.482391E+01 -0.500000E+00
5 0.143358E+01 -0.486505E+00
P 4
1 0.165426E+02 -0.146469E-02
2 0.482391E+01 -0.860812E-02
3 0.143358E+01 -0.131222E-02
4 0.276885E+00 0.500000E+00
P 1
1 0.698563E-01 1.0000000
P 1
1 0.167800E-01 1.0000000
SILICON
S 5
1 0.774301E+04 0.513973E-02
2 0.116473E+04 0.385303E-01
3 0.264821E+03 0.175809E+00
4 0.739675E+02 0.476180E+00
5 0.229125E+02 0.500000E+00
S 5
1 0.116473E+04 -0.656855E-03
2 0.264821E+03 -0.545591E-02
3 0.739675E+02 -0.760933E-01
4 0.229125E+02 -0.186348E+00
5 0.437414E+01 0.500000E+00
S 5
1 0.264821E+03 0.807665E-03
2 0.739675E+02 0.684871E-02
3 0.229125E+02 0.322462E-01
4 0.437414E+01 -0.224169E+00
5 0.153907E+01 -0.500000E+00
S 1
1 0.167749E+00 1.0000000
S 1
1 0.427300E-01 1.0000000
P 5
1 0.624520E+03 -0.158943E-02
2 0.960800E+02 -0.278384E-01
3 0.221500E+02 -0.167156E+00
4 0.656300E+01 -0.462504E+00
5 0.202500E+01 -0.500000E+00
P 5
1 0.960800E+02 0.935598E-04
2 0.221500E+02 -0.199253E-02
3 0.656300E+01 -0.103418E-01
4 0.202500E+01 -0.137292E-01
5 0.477800E+00 0.500000E+00
P 1
1 0.128240E+00 1.0000000
P 1
1 0.326660E-01 1.0000000
PHOSPHORUS
S 5
1 0.899080E+04 0.498263E-02
2 0.135236E+04 0.374008E-01
3 0.307498E+03 0.171072E+00
4 0.859408E+02 0.467914E+00
5 0.266714E+02 0.500000E+00
S 5
1 0.135236E+04 -0.859457E-03
2 0.307498E+03 -0.645999E-02
3 0.859408E+02 -0.945712E-01
4 0.266714E+02 -0.223733E+00
5 0.518810E+01 0.500000E+00
S 5
1 0.307498E+03 0.959107E-03
2 0.859408E+02 0.814407E-02
3 0.266714E+02 0.383039E-01
4 0.518810E+01 -0.249872E+00
5 0.187780E+01 -0.500000E+00
S 1
1 0.220100E+00 1.0000000
S 1
1 0.560690E-01 1.0000000
P 5
1 0.725670E+03 -0.165519E-02
2 0.111642E+03 -0.290376E-01
3 0.257839E+02 -0.175620E+00
4 0.767250E+01 -0.482659E+00
5 0.239958E+01 -0.500000E+00
P 5
1 0.111642E+03 -0.483849E-04
2 0.257839E+02 0.179644E-02
3 0.767250E+01 0.106457E-01
4 0.239958E+01 0.465612E-02
5 0.549434E+00 -0.500000E+00
P 1
1 0.147479E+00 1.0000000
P 1
1 0.375690E-01 1.0000000
SULFUR
S 5
1 0.103298E+05 0.483130E-02
2 0.155372E+04 0.363190E-01
3 0.353302E+03 0.166458E+00
4 0.988050E+02 0.460074E+00
5 0.307160E+02 0.500000E+00
S 5
1 0.155372E+04 -0.111528E-02
2 0.353302E+03 -0.770629E-02
3 0.988050E+02 -0.117729E+00
4 0.307160E+02 -0.270034E+00
5 0.606325E+01 0.500000E+00
S 5
1 0.353302E+03 -0.106153E-02
2 0.988050E+02 -0.904527E-02
3 0.307160E+02 -0.426944E-01
4 0.606325E+01 0.268482E+00
5 0.224749E+01 0.500000E+00
S 1
1 0.278535E+00 1.0000000
S 1
1 0.707490E-01 1.0000000
P 5
1 0.843459E+03 0.167470E-02
2 0.129763E+03 0.294832E-01
3 0.300246E+02 0.180107E+00
4 0.897333E+01 0.495226E+00
5 0.284402E+01 0.500000E+00
P 5
1 0.129763E+03 -0.660326E-04
2 0.300246E+02 -0.171033E-02
3 0.897333E+01 -0.139846E-01
4 0.284402E+01 0.634962E-02
5 0.633607E+00 0.500000E+00
P 1
1 0.169552E+00 1.0000000
P 1
1 0.430670E-01 1.0000000
CHLORINE
S 5
1 0.117590E+05 0.466299E-02
2 0.176863E+04 0.351294E-01
3 0.402188E+03 0.161274E+00
4 0.112540E+03 0.451912E+00
5 0.350390E+02 0.500000E+00
S 5
1 0.176863E+04 -0.154148E-02
2 0.402188E+03 -0.965238E-02
3 0.112540E+03 -0.155126E+00
4 0.350390E+02 -0.341780E+00
5 0.699558E+01 0.500000E+00
S 5
1 0.402188E+03 -0.116501E-02
2 0.112540E+03 -0.995777E-02
3 0.350390E+02 -0.470881E-01
4 0.699558E+01 0.287599E+00
5 0.264547E+01 0.500000E+00
S 1
1 0.341568E+00 1.0000000
S 1
1 0.865770E-01 1.0000000
P 5
1 0.979321E+03 0.165135E-02
2 0.150665E+03 0.292007E-01
3 0.349330E+02 0.180449E+00
4 0.104915E+02 0.498570E+00
5 0.337258E+01 0.500000E+00
P 5
1 0.150665E+03 -0.115439E-03
2 0.349330E+02 -0.174772E-02
3 0.104915E+02 -0.160401E-01
4 0.337258E+01 0.109079E-01
5 0.759889E+00 0.500000E+00
P 1
1 0.202894E+00 1.0000000
P 1
1 0.514270E-01 1.0000000
ARGON
S 5
1 0.132772E+05 0.443033E-02
2 0.199692E+04 0.335066E-01
3 0.454119E+03 0.154023E+00
4 0.127136E+03 0.441602E+00
5 0.396371E+02 0.500000E+00
S 5
1 0.199692E+04 -0.239589E-02
2 0.454119E+03 -0.134112E-01
3 0.127136E+03 -0.228752E+00
4 0.396371E+02 -0.479355E+00
5 0.798167E+01 0.500000E+00
S 5
1 0.454119E+03 -0.126940E-02
2 0.127136E+03 -0.108806E-01
3 0.396371E+02 -0.514857E-01
4 0.798167E+01 0.307614E+00
5 0.307062E+01 0.500000E+00
S 1
1 0.409083E+00 1.0000000
S 1
1 0.103900E+00 1.0000000
P 5
1 0.112602E+04 0.162650E-02
2 0.173234E+03 0.288626E-01
3 0.402385E+02 0.180255E+00
4 0.121389E+02 0.500000E+00
5 0.395271E+01 0.499625E+00
P 5
1 0.173234E+03 -0.145937E-03
2 0.402385E+02 -0.180960E-02
3 0.121389E+02 -0.176098E-01
4 0.395271E+01 0.136627E-01
5 0.906259E+00 0.500000E+00
P 1
1 0.242517E+00 1.0000000
P 1
1 0.616000E-01 1.0000000

713
data/basis/aug-pcS-1
View File

@ -1,713 +0,0 @@
HYDROGEN
S 3
1 0.122519E+02 0.229832E-01
2 0.186872E+01 0.156851E+00
3 0.418210E+00 0.500000E+00
S 1
1 0.106100E+00 1.0000000
S 1
1 0.256280E-01 1.0000000
P 2
1 0.900000E+01 0.203780E-01
2 0.100000E+01 0.500000E+00
P 1
1 0.768840E-01 1.0000000
HELIUM
S 3
1 0.368653E+02 0.275601E-01
2 0.558019E+01 0.178608E+00
3 0.119170E+01 0.500000E+00
S 1
1 0.268924E+00 1.0000000
S 1
1 0.580700E-01 1.0000000
P 2
1 0.130500E+02 0.276820E-01
2 0.145000E+01 0.500000E+00
P 1
1 0.174200E+00 1.0000000
LITHIUM
S 5
1 0.266428E+03 0.699395E-02
2 0.401604E+02 0.508086E-01
3 0.910819E+01 0.217698E+00
4 0.245430E+01 0.500000E+00
5 0.696259E+00 0.416150E+00
S 5
1 0.401604E+02 0.145659E-03
2 0.910819E+01 -0.295841E-02
3 0.245430E+01 -0.128244E-01
4 0.696259E+00 -0.893532E-01
5 0.837261E-01 0.500000E+00
S 1
1 0.308266E-01 1.0000000
S 1
1 0.105700E-01 1.0000000
P 2
1 0.105300E+02 0.354333E-01
2 0.162000E+01 0.500000E+00
P 1
1 0.320000E+00 1.0000000
P 1
1 0.900000E-01 1.0000000
P 1
1 0.317100E-01 1.0000000
BERYLLIUM
S 5
1 0.514895E+03 0.639786E-02
2 0.775583E+02 0.471101E-01
3 0.176095E+02 0.203930E+00
4 0.480798E+01 0.500000E+00
5 0.140850E+01 0.429470E+00
S 5
1 0.775583E+02 0.685100E-05
2 0.176095E+02 -0.288354E-02
3 0.480798E+01 -0.198587E-01
4 0.140850E+01 -0.865217E-01
5 0.190689E+00 0.500000E+00
S 1
1 0.611249E-01 1.0000000
S 1
1 0.184100E-01 1.0000000
P 2
1 0.222300E+02 0.348402E-01
2 0.342000E+01 0.500000E+00
P 1
1 0.680000E+00 1.0000000
P 1
1 0.190000E+00 1.0000000
P 1
1 0.552300E-01 1.0000000
BORON
S 5
1 0.843975E+03 0.610128E-02
2 0.127077E+03 0.453205E-01
3 0.288624E+02 0.197514E+00
4 0.792974E+01 0.500000E+00
5 0.236371E+01 0.439898E+00
S 5
1 0.127077E+03 -0.486480E-05
2 0.288624E+02 -0.299592E-02
3 0.792974E+01 -0.223632E-01
4 0.236371E+01 -0.880398E-01
5 0.346703E+00 0.500000E+00
S 1
1 0.105954E+00 1.0000000
S 1
1 0.305200E-01 1.0000000
P 3
1 0.377831E+02 0.733984E-02
2 0.581278E+01 0.967415E-01
3 0.120024E+01 0.500000E+00
P 1
1 0.326860E+00 1.0000000
P 1
1 0.862643E-01 1.0000000
P 1
1 0.216300E-01 1.0000000
D 1
1 0.700000E+00 1.0000000
D 1
1 0.648800E-01 1.0000000
CARBON
S 5
1 0.125264E+04 0.594783E-02
2 0.188566E+03 0.443418E-01
3 0.428391E+02 0.194685E+00
4 0.118181E+02 0.500000E+00
5 0.355674E+01 0.450228E+00
S 5
1 0.188566E+03 -0.448491E-04
2 0.428391E+02 -0.296904E-02
3 0.118181E+02 -0.247826E-01
4 0.355674E+01 -0.875213E-01
5 0.542575E+00 0.500000E+00
S 1
1 0.160585E+00 1.0000000
S 1
1 0.448560E-01 1.0000000
P 3
1 0.594271E+02 0.689183E-02
2 0.914263E+01 0.953666E-01
3 0.192985E+01 0.500000E+00
P 1
1 0.525223E+00 1.0000000
P 1
1 0.136083E+00 1.0000000
P 1
1 0.335180E-01 1.0000000
D 1
1 0.800000E+00 1.0000000
D 1
1 0.100550E+00 1.0000000
NITROGEN
S 5
1 0.174215E+04 0.585701E-02
2 0.262213E+03 0.437185E-01
3 0.595848E+02 0.193329E+00
4 0.164888E+02 0.500000E+00
5 0.499450E+01 0.460011E+00
S 5
1 0.262213E+03 -0.942559E-04
2 0.595848E+02 -0.293616E-02
3 0.164888E+02 -0.273104E-01
4 0.499450E+01 -0.880436E-01
5 0.786729E+00 0.500000E+00
S 1
1 0.228369E+00 1.0000000
S 1
1 0.627390E-01 1.0000000
P 3
1 0.853554E+02 0.662183E-02
2 0.131316E+02 0.939171E-01
3 0.281081E+01 0.500000E+00
P 1
1 0.763512E+00 1.0000000
P 1
1 0.195601E+00 1.0000000
P 1
1 0.477070E-01 1.0000000
D 1
1 0.900000E+00 1.0000000
D 1
1 0.143120E+00 1.0000000
OXYGEN
S 5
1 0.230675E+04 0.580678E-02
2 0.347150E+03 0.433462E-01
3 0.788896E+02 0.192889E+00
4 0.218763E+02 0.500000E+00
5 0.666456E+01 0.466047E+00
S 5
1 0.347150E+03 -0.155510E-03
2 0.788896E+02 -0.279644E-02
3 0.218763E+02 -0.292957E-01
4 0.666456E+01 -0.856418E-01
5 0.106692E+01 0.500000E+00
S 1
1 0.307004E+00 1.0000000
S 1
1 0.834250E-01 1.0000000
P 3
1 0.110642E+03 0.666858E-02
2 0.170219E+02 0.957249E-01
3 0.368382E+01 0.500000E+00
P 1
1 0.992342E+00 1.0000000
P 1
1 0.244868E+00 1.0000000
P 1
1 0.576160E-01 1.0000000
D 1
1 0.100000E+01 1.0000000
D 1
1 0.172850E+00 1.0000000
FLUORINE
S 5
1 0.295464E+04 0.576473E-02
2 0.444615E+03 0.430254E-01
3 0.101047E+03 0.192490E+00
4 0.280679E+02 0.500000E+00
5 0.858366E+01 0.472183E+00
S 5
1 0.444615E+03 -0.206844E-03
2 0.101047E+03 -0.270703E-02
3 0.280679E+02 -0.311578E-01
4 0.858366E+01 -0.850442E-01
5 0.139861E+01 0.500000E+00
S 1
1 0.399692E+00 1.0000000
S 1
1 0.108020E+00 1.0000000
P 3
1 0.142242E+03 0.662096E-02
2 0.218834E+02 0.963064E-01
3 0.477691E+01 0.500000E+00
P 1
1 0.128233E+01 1.0000000
P 1
1 0.311272E+00 1.0000000
P 1
1 0.720540E-01 1.0000000
D 1
1 0.110000E+01 1.0000000
D 1
1 0.216160E+00 1.0000000
NEON
S 5
1 0.368010E+04 0.573658E-02
2 0.553749E+03 0.428055E-01
3 0.125865E+03 0.192293E+00
4 0.350132E+02 0.500000E+00
5 0.107389E+02 0.477031E+00
S 5
1 0.553749E+03 -0.249462E-03
2 0.125865E+03 -0.262687E-02
3 0.350132E+02 -0.326685E-01
4 0.107389E+02 -0.841644E-01
5 0.176925E+01 0.500000E+00
S 1
1 0.501491E+00 1.0000000
S 1
1 0.134500E+00 1.0000000
P 3
1 0.178762E+03 0.655124E-02
2 0.275018E+02 0.963990E-01
3 0.603973E+01 0.500000E+00
P 1
1 0.161900E+01 1.0000000
P 1
1 0.389699E+00 1.0000000
P 1
1 0.895000E-01 1.0000000
D 1
1 0.120000E+01 1.0000000
D 1
1 0.268500E+00 1.0000000
SODIUM
S 8
1 0.232073E+05 0.773067E-03
2 0.348157E+04 0.593743E-02
3 0.792719E+03 0.305442E-01
4 0.224591E+03 0.114915E+00
5 0.730882E+02 0.318473E+00
6 0.261900E+02 0.500000E+00
7 0.986609E+01 0.309283E+00
8 0.221551E+01 0.232380E-01
S 8
1 0.348157E+04 0.294177E-04
2 0.792719E+03 0.195444E-04
3 0.224591E+03 0.199739E-02
4 0.730882E+02 0.823042E-02
5 0.261900E+02 0.575409E-01
6 0.986609E+01 0.545334E-01
7 0.221551E+01 -0.487102E+00
8 0.685899E+00 -0.500000E+00
S 8
1 0.792719E+03 -0.476170E-05
2 0.224591E+03 -0.535715E-04
3 0.730882E+02 -0.537986E-03
4 0.261900E+02 -0.217439E-02
5 0.986609E+01 -0.335713E-02
6 0.221551E+01 0.134113E-01
7 0.685899E+00 -0.801301E-01
8 0.703365E-01 0.500000E+00
S 1
1 0.260749E-01 1.0000000
S 1
1 0.900100E-02 1.0000000
P 5
1 0.881090E+03 0.410681E-03
2 0.135552E+03 0.811252E-02
3 0.315620E+02 0.602950E-01
4 0.967739E+01 0.222457E+00
5 0.336910E+01 0.500000E+00
P 1
1 0.117033E+01 1.0000000
P 1
1 0.376514E+00 1.0000000
P 1
1 0.750000E-01 1.0000000
P 1
1 0.250000E-01 1.0000000
MAGNESIUM
S 8
1 0.287060E+05 0.738908E-03
2 0.430660E+04 0.567856E-02
3 0.980543E+03 0.292328E-01
4 0.277763E+03 0.110638E+00
5 0.903864E+02 0.309890E+00
6 0.323745E+02 0.500000E+00
7 0.121773E+02 0.323253E+00
8 0.281661E+01 0.269750E-01
S 8
1 0.430660E+04 0.243425E-04
2 0.980543E+03 0.260054E-04
3 0.277763E+03 0.177271E-02
4 0.903864E+02 0.807421E-02
5 0.323745E+02 0.547726E-01
6 0.121773E+02 0.601187E-01
7 0.281661E+01 -0.458634E+00
8 0.921734E+00 -0.500000E+00
S 8
1 0.980543E+03 -0.426550E-05
2 0.277763E+03 -0.480060E-04
3 0.903864E+02 -0.483575E-03
4 0.323745E+02 -0.195893E-02
5 0.121773E+02 -0.287294E-02
6 0.281661E+01 0.211102E-02
7 0.921734E+00 -0.108558E+00
8 0.127095E+00 0.500000E+00
S 1
1 0.460799E-01 1.0000000
S 1
1 0.155800E-01 1.0000000
P 5
1 0.115439E+04 0.379456E-03
2 0.177598E+03 0.745709E-02
3 0.414419E+02 0.571125E-01
4 0.128181E+02 0.214951E+00
5 0.451735E+01 0.500000E+00
P 1
1 0.161280E+01 1.0000000
P 1
1 0.545313E+00 1.0000000
P 1
1 0.135000E+00 1.0000000
P 1
1 0.450000E-01 1.0000000
ALUMINUM
S 8
1 0.347021E+05 0.714509E-03
2 0.520595E+04 0.549433E-02
3 0.118524E+04 0.282974E-01
4 0.335698E+03 0.107595E+00
5 0.109232E+03 0.303720E+00
6 0.391198E+02 0.500000E+00
7 0.147087E+02 0.334034E+00
8 0.348959E+01 0.302687E-01
S 8
1 0.520595E+04 -0.210249E-04
2 0.118524E+04 -0.303286E-04
3 0.335698E+03 -0.162793E-02
4 0.109232E+03 -0.798925E-02
5 0.391198E+02 -0.531460E-01
6 0.147087E+02 -0.643159E-01
7 0.348959E+01 0.438479E+00
8 0.119362E+01 0.500000E+00
S 8
1 0.118524E+04 -0.495990E-05
2 0.335698E+03 -0.564258E-04
3 0.109232E+03 -0.568945E-03
4 0.391198E+02 -0.238914E-02
5 0.147087E+02 -0.354132E-02
6 0.348959E+01 0.178214E-02
7 0.119362E+01 -0.114407E+00
8 0.195848E+00 0.500000E+00
S 1
1 0.714389E-01 1.0000000
S 1
1 0.242900E-01 1.0000000
P 6
1 0.165334E+04 0.193094E-03
2 0.254359E+03 0.385313E-02
3 0.595137E+02 0.308476E-01
4 0.187084E+02 0.126721E+00
5 0.673615E+01 0.331772E+00
6 0.250453E+01 0.500000E+00
P 6
1 0.254359E+03 -0.202777E-03
2 0.595137E+02 -0.115906E-02
3 0.187084E+02 -0.191642E-01
4 0.673615E+01 -0.726168E-01
5 0.250453E+01 -0.197841E+00
6 0.908205E+00 0.500000E+00
P 1
1 0.209090E+00 1.0000000
P 1
1 0.569900E-01 1.0000000
P 1
1 0.147300E-01 1.0000000
D 1
1 0.400000E+00 1.0000000
D 1
1 0.441900E-01 1.0000000
SILICON
S 8
1 0.412629E+05 0.694612E-03
2 0.618962E+04 0.534529E-02
3 0.140869E+04 0.275531E-01
4 0.398772E+03 0.105225E+00
5 0.129686E+03 0.299024E+00
6 0.464249E+02 0.500000E+00
7 0.174546E+02 0.342381E+00
8 0.422221E+01 0.330232E-01
S 8
1 0.618962E+04 -0.188331E-04
2 0.140869E+04 -0.331861E-04
3 0.398772E+03 -0.153447E-02
4 0.129686E+03 -0.795733E-02
5 0.464249E+02 -0.523953E-01
6 0.174546E+02 -0.676258E-01
7 0.422221E+01 0.427017E+00
8 0.149332E+01 0.500000E+00
S 8
1 0.140869E+04 -0.536840E-05
2 0.398772E+03 -0.615493E-04
3 0.129686E+03 -0.621623E-03
4 0.464249E+02 -0.267954E-02
5 0.174546E+02 -0.397874E-02
6 0.422221E+01 0.603569E-03
7 0.149332E+01 -0.117083E+00
8 0.271735E+00 0.500000E+00
S 1
1 0.985023E-01 1.0000000
S 1
1 0.332930E-01 1.0000000
P 6
1 0.201973E+04 0.186366E-03
2 0.310728E+03 0.372765E-02
3 0.728229E+02 0.300024E-01
4 0.229850E+02 0.125215E+00
5 0.832134E+01 0.329009E+00
6 0.313533E+01 0.500000E+00
P 6
1 0.310728E+03 -0.229154E-03
2 0.728229E+02 -0.106932E-02
3 0.229850E+02 -0.188831E-01
4 0.832134E+01 -0.661961E-01
5 0.313533E+01 -0.189624E+00
6 0.116925E+01 0.500000E+00
P 1
1 0.292809E+00 1.0000000
P 1
1 0.827039E-01 1.0000000
P 1
1 0.221110E-01 1.0000000
D 1
1 0.450000E+00 1.0000000
D 1
1 0.663320E-01 1.0000000
PHOSPHORUS
S 8
1 0.480730E+05 0.684093E-03
2 0.721140E+04 0.526538E-02
3 0.164172E+04 0.271268E-01
4 0.464916E+03 0.103801E+00
5 0.151278E+03 0.295972E+00
6 0.541891E+02 0.500000E+00
7 0.203971E+02 0.348522E+00
8 0.502411E+01 0.352756E-01
S 8
1 0.721140E+04 -0.173260E-04
2 0.164172E+04 -0.357861E-04
3 0.464916E+03 -0.147590E-02
4 0.151278E+03 -0.797687E-02
5 0.541891E+02 -0.520314E-01
6 0.203971E+02 -0.701704E-01
7 0.502411E+01 0.418273E+00
8 0.182458E+01 0.500000E+00
S 8
1 0.164172E+04 -0.568140E-05
2 0.464916E+03 -0.653361E-04
3 0.151278E+03 -0.658936E-03
4 0.541891E+02 -0.288161E-02
5 0.203971E+02 -0.424681E-02
6 0.502411E+01 -0.129894E-02
7 0.182458E+01 -0.120916E+00
8 0.358715E+00 0.500000E+00
S 1
1 0.128871E+00 1.0000000
S 1
1 0.431940E-01 1.0000000
P 6
1 0.238057E+04 0.188030E-03
2 0.366241E+03 0.376049E-02
3 0.859311E+02 0.303697E-01
4 0.271723E+02 0.127825E+00
5 0.986848E+01 0.335212E+00
6 0.375331E+01 0.500000E+00
P 6
1 0.366241E+03 -0.240954E-03
2 0.859311E+02 -0.102568E-02
3 0.271723E+02 -0.187726E-01
4 0.986848E+01 -0.631192E-01
5 0.375331E+01 -0.178343E+00
6 0.143023E+01 0.500000E+00
P 1
1 0.386531E+00 1.0000000
P 1
1 0.111456E+00 1.0000000
P 1
1 0.303860E-01 1.0000000
D 1
1 0.500000E+00 1.0000000
D 1
1 0.911570E-01 1.0000000
SULFUR
S 8
1 0.555097E+05 0.673385E-03
2 0.832671E+04 0.518498E-02
3 0.189556E+04 0.267147E-01
4 0.536770E+03 0.102465E+00
5 0.174667E+03 0.293209E+00
6 0.625780E+02 0.500000E+00
7 0.235734E+02 0.353893E+00
8 0.589085E+01 0.372830E-01
S 8
1 0.832671E+04 -0.162161E-04
2 0.189556E+04 -0.374974E-04
3 0.536770E+03 -0.143177E-02
4 0.174667E+03 -0.798766E-02
5 0.625780E+02 -0.518903E-01
6 0.235734E+02 -0.723853E-01
7 0.589085E+01 0.412524E+00
8 0.218520E+01 0.500000E+00
S 8
1 0.189556E+04 0.583760E-05
2 0.536770E+03 0.673852E-04
3 0.174667E+03 0.679675E-03
4 0.625780E+02 0.301239E-02
5 0.235734E+02 0.442839E-02
6 0.589085E+01 0.276483E-02
7 0.218520E+01 0.121778E+00
8 0.452816E+00 -0.500000E+00
S 1
1 0.162020E+00 1.0000000
S 1
1 0.541000E-01 1.0000000
P 6
1 0.257040E+04 0.227800E-03
2 0.395447E+03 0.451469E-02
3 0.928338E+02 0.362495E-01
4 0.292662E+02 0.149408E+00
5 0.105954E+02 0.376002E+00
6 0.402722E+01 0.500000E+00
P 6
1 0.395447E+03 0.231744E-03
2 0.928338E+02 0.885100E-03
3 0.292662E+02 0.169052E-01
4 0.105954E+02 0.484915E-01
5 0.402722E+01 0.133046E+00
6 0.154838E+01 -0.500000E+00
P 1
1 0.461340E+00 1.0000000
P 1
1 0.131315E+00 1.0000000
P 1
1 0.353640E-01 1.0000000
D 1
1 0.550000E+00 1.0000000
D 1
1 0.106090E+00 1.0000000
CHLORINE
S 8
1 0.634743E+05 0.664300E-03
2 0.952127E+04 0.511679E-02
3 0.216744E+04 0.263643E-01
4 0.613738E+03 0.101327E+00
5 0.199718E+03 0.290853E+00
6 0.715637E+02 0.500000E+00
7 0.269793E+02 0.358563E+00
8 0.682604E+01 0.390827E-01
S 8
1 0.952127E+04 -0.153404E-04
2 0.216744E+04 -0.388139E-04
3 0.613738E+03 -0.139674E-02
4 0.199718E+03 -0.799525E-02
5 0.715637E+02 -0.518248E-01
6 0.269793E+02 -0.742880E-01
7 0.682604E+01 0.407997E+00
8 0.257668E+01 0.500000E+00
S 8
1 0.216744E+04 0.566090E-05
2 0.613738E+03 0.654919E-04
3 0.199718E+03 0.660287E-03
4 0.715637E+02 0.294154E-02
5 0.269793E+02 0.423783E-02
6 0.682604E+01 0.591891E-02
7 0.257668E+01 0.125057E+00
8 0.557522E+00 -0.500000E+00
S 1
1 0.198250E+00 1.0000000
S 1
1 0.658160E-01 1.0000000
P 6
1 0.268530E+04 0.289497E-03
2 0.413123E+03 0.567550E-02
3 0.970540E+02 0.451214E-01
4 0.304820E+02 0.181227E+00
5 0.109615E+02 0.436831E+00
6 0.412757E+01 0.500000E+00
P 6
1 0.413123E+03 0.189186E-03
2 0.970540E+02 0.746624E-03
3 0.304820E+02 0.140570E-01
4 0.109615E+02 0.384684E-01
5 0.412757E+01 0.791300E-01
6 0.153377E+01 -0.500000E+00
P 1
1 0.514394E+00 1.0000000
P 1
1 0.150255E+00 1.0000000
P 1
1 0.414670E-01 1.0000000
D 1
1 0.600000E+00 1.0000000
D 1
1 0.124400E+00 1.0000000
ARGON
S 8
1 0.719562E+05 0.656624E-03
2 0.107935E+05 0.505905E-02
3 0.245703E+04 0.260671E-01
4 0.695721E+03 0.100360E+00
5 0.226402E+03 0.288850E+00
6 0.811377E+02 0.500000E+00
7 0.306123E+02 0.362619E+00
8 0.782906E+01 0.406866E-01
S 8
1 0.107935E+05 0.146944E-04
2 0.245703E+04 0.397246E-04
3 0.695721E+03 0.137041E-02
4 0.226402E+03 0.799781E-02
5 0.811377E+02 0.518295E-01
6 0.306123E+02 0.758945E-01
7 0.782906E+01 -0.404291E+00
8 0.299872E+01 -0.500000E+00
S 8
1 0.245703E+04 0.519450E-05
2 0.695721E+03 0.600275E-04
3 0.226402E+03 0.604697E-03
4 0.811377E+02 0.268189E-02
5 0.306123E+02 0.369172E-02
6 0.782906E+01 0.105398E-01
7 0.299872E+01 0.130059E+00
8 0.672415E+00 -0.500000E+00
S 1
1 0.237193E+00 1.0000000
S 1
1 0.781500E-01 1.0000000
P 6
1 0.290078E+04 0.331769E-03
2 0.446274E+03 0.647069E-02
3 0.104937E+03 0.511522E-01
4 0.329315E+02 0.203248E+00
5 0.118087E+02 0.477942E+00
6 0.443044E+01 0.500000E+00
P 6
1 0.446274E+03 0.144476E-03
2 0.104937E+03 0.640774E-03
3 0.329315E+02 0.115300E-01
4 0.118087E+02 0.330422E-01
5 0.443044E+01 0.458728E-01
6 0.157514E+01 -0.500000E+00
P 1
1 0.564124E+00 1.0000000
P 1
1 0.170147E+00 1.0000000
P 1
1 0.483900E-01 1.0000000
D 1
1 0.650000E+00 1.0000000
D 1
1 0.145200E+00 1.0000000

397
data/basis/aug-pcj-0
View File

@ -1,397 +0,0 @@
HYDROGEN
S 3
1 0.135775E+04 0.662212E-03
2 0.543100E+02 0.301327E-01
3 0.434480E+01 0.500000E+00
S 1
1 0.660491E+00 1.0000000
S 1
1 0.136687E+00 1.0000000
S 1
1 0.27174E-01 1.0000000
HELIUM
S 3
1 0.412812E+04 0.691634E-03
2 0.165125E+03 0.312785E-01
3 0.132100E+02 0.500000E+00
S 1
1 0.194344E+01 1.0000000
S 1
1 0.354434E+00 1.0000000
S 1
1 0.62370E-01 1.0000000
BORON
S 4
1 0.949153E+05 0.895474E-04
2 0.379661E+04 0.406499E-02
3 0.303729E+03 0.701581E-01
4 0.458945E+02 0.500000E+00
S 1
1 0.102055E+02 1.0000000
S 1
1 0.263484E+01 1.0000000
S 1
1 0.193796E+00 1.0000000
S 1
1 0.45600E-01 1.0000000
P 2
1 0.181374E+02 0.437247E-01
2 0.279036E+01 0.500000E+00
P 1
1 0.541947E+00 1.0000000
P 1
1 0.118759E+00 1.0000000
P 1
1 0.24940E-01 1.0000000
CARBON
S 4
1 0.139534E+06 0.897831E-04
2 0.558136E+04 0.404024E-02
3 0.446509E+03 0.697449E-01
4 0.674620E+02 0.500000E+00
S 1
1 0.150674E+02 1.0000000
S 1
1 0.393876E+01 1.0000000
S 1
1 0.299915E+00 1.0000000
S 1
1 0.69748E-01 1.0000000
P 2
1 0.283900E+02 0.422513E-01
2 0.436769E+01 0.500000E+00
P 1
1 0.869817E+00 1.0000000
P 1
1 0.188934E+00 1.0000000
P 1
1 0.39361E-01 1.0000000
NITROGEN
S 4
1 0.192453E+06 0.893681E-04
2 0.769812E+04 0.402418E-02
3 0.615850E+03 0.694684E-01
4 0.930439E+02 0.500000E+00
S 1
1 0.208479E+02 1.0000000
S 1
1 0.549589E+01 1.0000000
S 1
1 0.426240E+00 1.0000000
S 1
1 0.97986E-01 1.0000000
P 2
1 0.407418E+02 0.413624E-01
2 0.626797E+01 0.500000E+00
P 1
1 0.126901E+01 1.0000000
P 1
1 0.273903E+00 1.0000000
P 1
1 0.56709E-01 1.0000000
OXYGEN
S 4
1 0.253789E+06 0.889629E-04
2 0.101516E+05 0.401214E-02
3 0.812125E+03 0.692649E-01
4 0.122693E+03 0.500000E+00
S 1
1 0.275608E+02 1.0000000
S 1
1 0.731726E+01 1.0000000
S 1
1 0.579240E+00 1.0000000
S 1
1 0.13165E+00 1.0000000
P 2
1 0.534157E+02 0.410416E-01
2 0.821779E+01 0.500000E+00
P 1
1 0.167544E+01 1.0000000
P 1
1 0.350672E+00 1.0000000
P 1
1 0.70416E-01 1.0000000
FLUORINE
S 4
1 0.323467E+06 0.887582E-04
2 0.129387E+05 0.400349E-02
3 0.103509E+04 0.691137E-01
4 0.156377E+03 0.500000E+00
S 1
1 0.351961E+02 1.0000000
S 1
1 0.939211E+01 1.0000000
S 1
1 0.753418E+00 1.0000000
S 1
1 0.16931E+00 1.0000000
P 2
1 0.688964E+02 0.406431E-01
2 0.105994E+02 0.500000E+00
P 1
1 0.217334E+01 1.0000000
P 1
1 0.448707E+00 1.0000000
P 1
1 0.89029E-01 1.0000000
NEON
S 4
1 0.401394E+06 0.886049E-04
2 0.160557E+05 0.399685E-02
3 0.128446E+04 0.689968E-01
4 0.194051E+03 0.500000E+00
S 1
1 0.437457E+02 1.0000000
S 1
1 0.117195E+02 1.0000000
S 1
1 0.947459E+00 1.0000000
S 1
1 0.21050E+00 1.0000000
P 2
1 0.867619E+02 0.402974E-01
2 0.133480E+02 0.500000E+00
P 1
1 0.275089E+01 1.0000000
P 1
1 0.564341E+00 1.0000000
P 1
1 0.11120E+00 1.0000000
ALUMINUM
S 6
1 0.205847E+07 0.673179E-05
2 0.823389E+05 0.302836E-03
3 0.658711E+04 0.532919E-02
4 0.990919E+03 0.417754E-01
5 0.225287E+03 0.188097E+00
6 0.628659E+02 0.500000E+00
S 7
1 0.205847E+07 0.347638E-05
2 0.823389E+05 0.157463E-03
3 0.658711E+04 0.274887E-02
4 0.990919E+03 0.222165E-01
5 0.225287E+03 0.103317E+00
6 0.628659E+02 0.343078E+00
7 0.194320E+02 0.500000E+00
S 1
1 0.362074E+01 1.0000000
S 1
1 0.122881E+01 1.0000000
S 1
1 0.120680E+00 1.0000000
S 1
1 0.28980E-01 1.0000000
P 3
1 0.470372E+03 0.498187E-02
2 0.723649E+02 0.833220E-01
3 0.165426E+02 0.500000E+00
P 2
1 0.482391E+01 0.500000E+00
2 0.143358E+01 0.458919E+00
P 1
1 0.276885E+00 1.0000000
P 1
1 0.698563E-01 1.0000000
P 1
1 0.16780E-01 1.0000000
SILICON
S 6
1 0.241969E+07 0.667155E-05
2 0.967877E+05 0.300129E-03
3 0.774301E+04 0.528194E-02
4 0.116473E+04 0.414336E-01
5 0.264821E+03 0.187015E+00
6 0.739675E+02 0.500000E+00
S 7
1 0.241969E+07 0.339561E-05
2 0.967877E+05 0.153752E-03
3 0.774301E+04 0.268532E-02
4 0.116473E+04 0.217054E-01
5 0.264821E+03 0.101287E+00
6 0.739675E+02 0.337589E+00
7 0.229125E+02 0.500000E+00
S 1
1 0.437414E+01 1.0000000
S 1
1 0.153907E+01 1.0000000
S 1
1 0.167749E+00 1.0000000
S 1
1 0.42730E-01 1.0000000
P 3
1 0.624520E+03 0.468394E-02
2 0.960800E+02 0.800629E-01
3 0.221500E+02 0.500000E+00
P 2
1 0.656300E+01 0.457523E+00
2 0.202500E+01 0.500000E+00
P 1
1 0.477800E+00 1.0000000
P 1
1 0.128240E+00 1.0000000
P 1
1 0.32666E-01 1.0000000
PHOSPHORUS
S 6
1 0.280963E+07 0.662016E-05
2 0.112385E+06 0.297792E-03
3 0.899080E+04 0.524165E-02
4 0.135236E+04 0.411387E-01
5 0.307498E+03 0.186102E+00
6 0.859408E+02 0.500000E+00
S 7
1 0.280963E+07 0.333087E-05
2 0.112385E+06 0.150794E-03
3 0.899080E+04 0.263469E-02
4 0.135236E+04 0.212973E-01
5 0.307498E+03 0.996746E-01
6 0.859408E+02 0.333446E+00
7 0.266714E+02 0.500000E+00
S 1
1 0.518810E+01 1.0000000
S 1
1 0.187780E+01 1.0000000
S 1
1 0.220100E+00 1.0000000
S 1
1 0.56069E-01 1.0000000
P 3
1 0.725670E+03 0.464506E-02
2 0.111642E+03 0.797233E-01
3 0.257839E+02 0.500000E+00
P 2
1 0.767250E+01 0.500000E+00
2 0.239958E+01 0.490193E+00
P 1
1 0.549434E+00 1.0000000
P 1
1 0.147479E+00 1.0000000
P 1
1 0.37569E-01 1.0000000
SULFUR
S 6
1 0.322806E+07 0.657749E-05
2 0.129122E+06 0.295881E-03
3 0.103298E+05 0.520846E-02
4 0.155372E+04 0.408944E-01
5 0.353302E+03 0.185345E+00
6 0.988050E+02 0.500000E+00
S 7
1 0.322806E+07 0.327819E-05
2 0.129122E+06 0.148404E-03
3 0.103298E+05 0.259357E-02
4 0.155372E+04 0.209689E-01
5 0.353302E+03 0.983499E-01
6 0.988050E+02 0.330197E+00
7 0.307160E+02 0.500000E+00
S 1
1 0.606325E+01 1.0000000
S 1
1 0.224749E+01 1.0000000
S 1
1 0.278535E+00 1.0000000
S 1
1 0.70749E-01 1.0000000
P 3
1 0.843459E+03 0.458827E-02
2 0.129763E+03 0.790930E-01
3 0.300246E+02 0.500000E+00
P 2
1 0.897333E+01 0.500000E+00
2 0.284402E+01 0.427041E+00
P 1
1 0.633607E+00 1.0000000
P 1
1 0.169552E+00 1.0000000
P 1
1 0.43067E-01 1.0000000
CHLORINE
S 6
1 0.367469E+07 0.654179E-05
2 0.146988E+06 0.294279E-03
3 0.117590E+05 0.518068E-02
4 0.176863E+04 0.406916E-01
5 0.402188E+03 0.184727E+00
6 0.112540E+03 0.500000E+00
S 7
1 0.367469E+07 0.323553E-05
2 0.146988E+06 0.146473E-03
3 0.117590E+05 0.256000E-02
4 0.176863E+04 0.207066E-01
5 0.402188E+03 0.972751E-01
6 0.112540E+03 0.327695E+00
7 0.350390E+02 0.500000E+00
S 1
1 0.699558E+01 1.0000000
S 1
1 0.264547E+01 1.0000000
S 1
1 0.341568E+00 1.0000000
S 1
1 0.86577E-01 1.0000000
P 3
1 0.979321E+03 0.452274E-02
2 0.150665E+03 0.783425E-01
3 0.349330E+02 0.500000E+00
P 2
1 0.104915E+02 0.500000E+00
2 0.337258E+01 0.400799E+00
P 1
1 0.759889E+00 1.0000000
P 1
1 0.202894E+00 1.0000000
P 1
1 0.51427E-01 1.0000000
ARGON
S 6
1 0.414912E+07 0.651250E-05
2 0.165965E+06 0.292914E-03
3 0.132772E+05 0.515730E-02
4 0.199692E+04 0.405205E-01
5 0.454119E+03 0.184199E+00
6 0.127136E+03 0.500000E+00
S 7
1 0.414912E+07 0.320116E-05
2 0.165965E+06 0.144906E-03
3 0.132772E+05 0.253251E-02
4 0.199692E+04 0.204930E-01
5 0.454119E+03 0.963934E-01
6 0.127136E+03 0.325778E+00
7 0.396371E+02 0.500000E+00
S 1
1 0.798167E+01 1.0000000
S 1
1 0.307062E+01 1.0000000
S 1
1 0.409083E+00 1.0000000
S 1
1 0.10390E+00 1.0000000
P 3
1 0.112602E+04 0.446529E-02
2 0.173234E+03 0.776707E-01
3 0.402385E+02 0.500000E+00
P 2
1 0.121389E+02 0.500000E+00
2 0.395271E+01 0.385197E+00
P 1
1 0.906259E+00 1.0000000
P 1
1 0.242517E+00 1.0000000
P 1
1 0.61600E-01 1.0000000

391
data/basis/aug-pcj-0_2006
View File

@ -1,391 +0,0 @@
HYDROGEN
S 3
1 0.135775E+04 0.662272E-03
2 0.543100E+02 0.301414E-01
3 0.434480E+01 0.500000E+00
S 1
1 0.660491E+00 1.0000000
S 1
1 0.136687E+00 1.0000000
S 1
1 0.271740E-01 1.0000000
HELIUM
S 3
1 0.412812E+04 0.691643E-03
2 0.165125E+03 0.312799E-01
3 0.132100E+02 0.500000E+00
S 1
1 0.194344E+01 1.0000000
S 1
1 0.354434E+00 1.0000000
S 1
1 0.623700E-01 1.0000000
BORON
S 4
1 0.949153E+05 0.901807E-04
2 0.379661E+04 0.406466E-02
3 0.303729E+03 0.701586E-01
4 0.458945E+02 0.500000E+00
S 1
1 0.102055E+02 1.0000000
S 1
1 0.263484E+01 1.0000000
S 1
1 0.193796E+00 1.0000000
S 1
1 0.456000E-01 1.0000000
P 2
1 0.181374E+02 0.437380E-01
2 0.279036E+01 0.500000E+00
P 1
1 0.541947E+00 1.0000000
P 1
1 0.118759E+00 1.0000000
P 1
1 0.249400E-01 1.0000000
CARBON
S 4
1 0.139534E+06 0.896135E-04
2 0.558136E+04 0.404014E-02
3 0.446509E+03 0.697444E-01
4 0.674620E+02 0.500000E+00
S 1
1 0.150674E+02 1.0000000
S 1
1 0.393876E+01 1.0000000
S 1
1 0.299915E+00 1.0000000
S 1
1 0.697480E-01 1.0000000
P 2
1 0.283900E+02 0.422609E-01
2 0.436769E+01 0.500000E+00
P 1
1 0.869817E+00 1.0000000
P 1
1 0.188934E+00 1.0000000
P 1
1 0.393610E-01 1.0000000
NITROGEN
S 4
1 0.192453E+06 0.892391E-04
2 0.769812E+04 0.402406E-02
3 0.615850E+03 0.694692E-01
4 0.930439E+02 0.500000E+00
S 1
1 0.208479E+02 1.0000000
S 1
1 0.549589E+01 1.0000000
S 1
1 0.426240E+00 1.0000000
S 1
1 0.979860E-01 1.0000000
P 2
1 0.407418E+02 0.413737E-01
2 0.626797E+01 0.500000E+00
P 1
1 0.126901E+01 1.0000000
P 1
1 0.273903E+00 1.0000000
P 1
1 0.567090E-01 1.0000000
OXYGEN
S 4
1 0.253789E+06 0.889624E-04
2 0.101516E+05 0.401221E-02
3 0.812125E+03 0.692649E-01
4 0.122693E+03 0.500000E+00
S 1
1 0.275608E+02 1.0000000
S 1
1 0.731726E+01 1.0000000
S 1
1 0.579240E+00 1.0000000
S 1
1 0.131650E+00 1.0000000
P 2
1 0.534157E+02 0.410447E-01
2 0.821779E+01 0.500000E+00
P 1
1 0.167544E+01 1.0000000
P 1
1 0.350672E+00 1.0000000
P 1
1 0.704160E-01 1.0000000
FLUORINE
S 4
1 0.323467E+06 0.887559E-04
2 0.129387E+05 0.400340E-02
3 0.103509E+04 0.691120E-01
4 0.156377E+03 0.500000E+00
S 1
1 0.351961E+02 1.0000000
S 1
1 0.939211E+01 1.0000000
S 1
1 0.753418E+00 1.0000000
S 1
1 0.169310E+00 1.0000000
P 2
1 0.688964E+02 0.406446E-01
2 0.105994E+02 0.500000E+00
P 1
1 0.217334E+01 1.0000000
P 1
1 0.448707E+00 1.0000000
P 1
1 0.890290E-01 1.0000000
NEON
S 4
1 0.401394E+06 0.886012E-04
2 0.160557E+05 0.399682E-02
3 0.128446E+04 0.689966E-01
4 0.194051E+03 0.500000E+00
S 1
1 0.437457E+02 1.0000000
S 1
1 0.117195E+02 1.0000000
S 1
1 0.947459E+00 1.0000000
S 1
1 0.210500E+00 1.0000000
P 2
1 0.867619E+02 0.402987E-01
2 0.133480E+02 0.500000E+00
P 1
1 0.275089E+01 1.0000000
P 1
1 0.564341E+00 1.0000000
P 1
1 0.111200E+00 1.0000000
ALUMINUM
S 6
1 0.205847E+07 0.107743E-04
2 0.823389E+05 0.480939E-03
3 0.658711E+04 0.854161E-02
4 0.990919E+03 0.645919E-01
5 0.225287E+03 0.279183E+00
6 0.628659E+02 0.500000E+00
S 6
1 0.823389E+05 0.225910E-05
2 0.658711E+04 -0.765230E-05
3 0.990919E+03 0.137207E-02
4 0.225287E+03 0.132223E-01
5 0.628659E+02 0.181722E+00
6 0.194320E+02 0.500000E+00
S 1
1 0.362074E+01 1.0000000
S 1
1 0.122881E+01 1.0000000
S 1
1 0.120680E+00 1.0000000
S 1
1 0.289800E-01 1.0000000
P 4
1 0.470372E+03 0.200190E-02
2 0.723649E+02 0.334877E-01
3 0.165426E+02 0.200927E+00
4 0.482391E+01 0.500000E+00
P 1
1 0.143358E+01 1.0000000
P 1
1 0.276885E+00 1.0000000
P 1
1 0.698563E-01 1.0000000
P 1
1 0.167800E-01 1.0000000
SILICON
S 6
1 0.241969E+07 0.106115E-04
2 0.967877E+05 0.473830E-03
3 0.774301E+04 0.841185E-02
4 0.116473E+04 0.637158E-01
5 0.264821E+03 0.275783E+00
6 0.739675E+02 0.500000E+00
S 6
1 0.967877E+05 0.211590E-05
2 0.774301E+04 -0.656670E-05
3 0.116473E+04 0.131430E-02
4 0.264821E+03 0.130302E-01
5 0.739675E+02 0.177575E+00
6 0.229125E+02 0.500000E+00
S 1
1 0.437414E+01 1.0000000
S 1
1 0.153907E+01 1.0000000
S 1
1 0.167749E+00 1.0000000
S 1
1 0.427300E-01 1.0000000
P 4
1 0.624520E+03 0.175676E-02
2 0.960800E+02 0.300305E-01
3 0.221500E+02 0.187537E+00
4 0.656300E+01 0.500000E+00
P 1
1 0.202500E+01 1.0000000
P 1
1 0.477800E+00 1.0000000
P 1
1 0.128240E+00 1.0000000
P 1
1 0.326660E-01 1.0000000
PHOSPHORUS
S 6
1 0.280963E+07 0.104905E-04
2 0.112385E+06 0.468505E-03
3 0.899080E+04 0.831582E-02
4 0.135236E+04 0.630556E-01
5 0.307498E+03 0.273367E+00
6 0.859408E+02 0.500000E+00
S 6
1 0.112385E+06 -0.202240E-05
2 0.899080E+04 0.589970E-05
3 0.135236E+04 -0.127411E-02
4 0.307498E+03 -0.128669E-01
5 0.859408E+02 -0.174671E+00
6 0.266714E+02 -0.500000E+00
S 1
1 0.518810E+01 1.0000000
S 1
1 0.187780E+01 1.0000000
S 1
1 0.220100E+00 1.0000000
S 1
1 0.560690E-01 1.0000000
P 4
1 0.725670E+03 0.175004E-02
2 0.111642E+03 0.300354E-01
3 0.257839E+02 0.188374E+00
4 0.767250E+01 0.500000E+00
P 1
1 0.239958E+01 1.0000000
P 1
1 0.549434E+00 1.0000000
P 1
1 0.147479E+00 1.0000000
P 1
1 0.375690E-01 1.0000000
SULFUR
S 6
1 0.322806E+07 0.104069E-04
2 0.129122E+06 0.464806E-03
3 0.103298E+05 0.824996E-02
4 0.155372E+04 0.625968E-01
5 0.353302E+03 0.271808E+00
6 0.988050E+02 0.500000E+00
S 6
1 0.129122E+06 0.196660E-05
2 0.103298E+05 -0.568000E-05
3 0.155372E+04 0.124804E-02
4 0.353302E+03 0.127159E-01
5 0.988050E+02 0.172666E+00
6 0.307160E+02 0.500000E+00
S 1
1 0.606325E+01 1.0000000
S 1
1 0.224749E+01 1.0000000
S 1
1 0.278535E+00 1.0000000
S 1
1 0.707490E-01 1.0000000
P 4
1 0.843459E+03 0.172554E-02
2 0.129763E+03 0.297469E-01
3 0.300246E+02 0.188043E+00
4 0.897333E+01 0.500000E+00
P 1
1 0.284402E+01 1.0000000
P 1
1 0.633607E+00 1.0000000
P 1
1 0.169552E+00 1.0000000
P 1
1 0.430670E-01 1.0000000
CHLORINE
S 6
1 0.367469E+07 0.103491E-04
2 0.146988E+06 0.462223E-03
3 0.117590E+05 0.820493E-02
4 0.176863E+04 0.622773E-01
5 0.402188E+03 0.270847E+00
6 0.112540E+03 0.500000E+00
S 6
1 0.146988E+06 0.193780E-05
2 0.117590E+05 -0.571310E-05
3 0.176863E+04 0.123196E-02
4 0.402188E+03 0.125818E-01
5 0.112540E+03 0.171338E+00
6 0.350390E+02 0.500000E+00
S 1
1 0.699558E+01 1.0000000
S 1
1 0.264547E+01 1.0000000
S 1
1 0.341568E+00 1.0000000
S 1
1 0.865770E-01 1.0000000
P 4
1 0.979321E+03 0.169008E-02
2 0.150665E+03 0.292766E-01
3 0.349330E+02 0.186847E+00
4 0.104915E+02 0.500000E+00
P 1
1 0.337258E+01 1.0000000
P 1
1 0.759889E+00 1.0000000
P 1
1 0.202894E+00 1.0000000
P 1
1 0.514270E-01 1.0000000
ARGON
S 6
1 0.414912E+07 0.103145E-04
2 0.165965E+06 0.460572E-03
3 0.132772E+05 0.817725E-02
4 0.199692E+04 0.620730E-01
5 0.454119E+03 0.270380E+00
6 0.127136E+03 0.500000E+00
S 6
1 0.165965E+06 0.196830E-05
2 0.132772E+05 -0.528390E-05
3 0.199692E+04 0.122908E-02
4 0.454119E+03 0.124839E-01
5 0.127136E+03 0.170609E+00
6 0.396371E+02 0.500000E+00
S 1
1 0.798167E+01 1.0000000
S 1
1 0.307062E+01 1.0000000
S 1
1 0.409083E+00 1.0000000
S 1
1 0.103900E+00 1.0000000
P 4
1 0.112602E+04 0.165962E-02
2 0.173234E+03 0.288673E-01
3 0.402385E+02 0.185835E+00
4 0.121389E+02 0.500000E+00
P 1
1 0.395271E+01 1.0000000
P 1
1 0.906259E+00 1.0000000
P 1
1 0.242517E+00 1.0000000
P 1
1 0.616000E-01 1.0000000

569
data/basis/aug-pcj-1
View File

@ -1,569 +0,0 @@
HYDROGEN
S 2
1 0.382870E+04 0.110942E-01
2 0.153148E+03 0.500000E+00
S 2
1 0.122519E+02 0.704473E-01
2 0.186872E+01 0.500000E+00
S 1
1 0.418210E+00 1.0000000
S 1
1 0.106100E+00 1.0000000
S 1
1 0.25628E-01 1.0000000
P 1
1 0.9000000000E+01 1.0000000
P 1
1 0.1000000000E+01 1.0000000
P 1
1 0.76884E-01 1.0000000
HELIUM
S 2
1 0.115204E+05 0.111001E-01
2 0.460816E+03 0.500000E+00
S 2
1 0.368653E+02 0.752027E-01
2 0.558019E+01 0.500000E+00
S 1
1 0.119170E+01 1.0000000
S 1
1 0.268924E+00 1.0000000
S 1
1 0.58070E-01 1.0000000
P 1
1 0.1305000000E+02 1.0000000
P 1
1 0.1450000000E+01 1.0000000
P 1
1 0.17420E+00 1.0000000
BORON
S 4
1 0.263742E+06 0.813400E-04
2 0.105497E+05 0.366127E-02
3 0.843975E+03 0.642936E-01
4 0.127077E+03 0.500000E+00
S 2
1 0.288624E+02 0.199641E+00
2 0.792974E+01 0.500000E+00
S 1
1 0.236371E+01 1.0000000
S 1
1 0.346703E+00 1.0000000
S 1
1 0.105954E+00 1.0000000
S 1
1 0.30520E-01 1.0000000
P 2
1 0.377831E+02 0.352823E-01
2 0.581278E+01 0.500000E+00
P 1
1 0.120024E+01 1.0000000
P 1
1 0.326860E+00 1.0000000
P 1
1 0.862643E-01 1.0000000
P 1
1 0.21630E-01 1.0000000
D 1
1 0.1400000000E+02 1.0000000
D 1
1 0.7000000000E+00 1.0000000
D 1
1 0.64880E-01 1.0000000
CARBON
S 4
1 0.391451E+06 0.811630E-04
2 0.156580E+05 0.365259E-02
3 0.125264E+04 0.641773E-01
4 0.188566E+03 0.500000E+00
S 2
1 0.428391E+02 0.197197E+00
2 0.118181E+02 0.500000E+00
S 1
1 0.355674E+01 1.0000000
S 1
1 0.542575E+00 1.0000000
S 1
1 0.160585E+00 1.0000000
S 1
1 0.44856E-01 1.0000000
P 2
1 0.594271E+02 0.341178E-01
2 0.914263E+01 0.500000E+00
P 1
1 0.192985E+01 1.0000000
P 1
1 0.525223E+00 1.0000000
P 1
1 0.136083E+00 1.0000000
P 1
1 0.33518E-01 1.0000000
D 1
1 0.1600000000E+02 1.0000000
D 1
1 0.8000000000E+00 1.0000000
D 1
1 0.10055E+00 1.0000000
NITROGEN
S 4
1 0.544422E+06 0.810423E-04
2 0.217769E+05 0.364660E-02
3 0.174215E+04 0.640976E-01
4 0.262213E+03 0.500000E+00
S 2
1 0.595848E+02 0.195519E+00
2 0.164888E+02 0.500000E+00
S 1
1 0.499450E+01 1.0000000
S 1
1 0.786729E+00 1.0000000
S 1
1 0.228369E+00 1.0000000
S 1
1 0.62739E-01 1.0000000
P 2
1 0.853554E+02 0.334788E-01
2 0.131316E+02 0.500000E+00
P 1
1 0.281081E+01 1.0000000
P 1
1 0.763512E+00 1.0000000
P 1
1 0.195601E+00 1.0000000
P 1
1 0.47707E-01 1.0000000
D 1
1 0.1800000000E+02 1.0000000
D 1
1 0.9000000000E+00 1.0000000
D 1
1 0.14312E+00 1.0000000
OXYGEN
S 4
1 0.720859E+06 0.809643E-04
2 0.288343E+05 0.364263E-02
3 0.230675E+04 0.640470E-01
4 0.347150E+03 0.500000E+00
S 2
1 0.788896E+02 0.194581E+00
2 0.218763E+02 0.500000E+00
S 1
1 0.666456E+01 1.0000000
S 1
1 0.106692E+01 1.0000000
S 1
1 0.307004E+00 1.0000000
S 1
1 0.83425E-01 1.0000000
P 2
1 0.110642E+03 0.332809E-01
2 0.170219E+02 0.500000E+00
P 1
1 0.368382E+01 1.0000000
P 1
1 0.992342E+00 1.0000000
P 1
1 0.244868E+00 1.0000000
P 1
1 0.57616E-01 1.0000000
D 1
1 0.2000000000E+02 1.0000000
D 1
1 0.1000000000E+01 1.0000000
D 1
1 0.17285E+00 1.0000000
FLUORINE
S 4
1 0.923325E+06 0.808980E-04
2 0.369330E+05 0.363941E-02
3 0.295464E+04 0.640039E-01
4 0.444615E+03 0.500000E+00
S 2
1 0.101047E+03 0.193695E+00
2 0.280679E+02 0.500000E+00
S 1
1 0.858366E+01 1.0000000
S 1
1 0.139861E+01 1.0000000
S 1
1 0.399692E+00 1.0000000
S 1
1 0.10802E+00 1.0000000
P 2
1 0.142242E+03 0.329952E-01
2 0.218834E+02 0.500000E+00
P 1
1 0.477691E+01 1.0000000
P 1
1 0.128233E+01 1.0000000
P 1
1 0.311272E+00 1.0000000
P 1
1 0.72054E-01 1.0000000
D 1
1 0.2200000000E+02 1.0000000
D 1
1 0.1100000000E+01 1.0000000
D 1
1 0.21616E+00 1.0000000
NEON
S 4
1 0.115003E+07 0.808499E-04
2 0.460012E+05 0.363707E-02
3 0.368010E+04 0.639723E-01
4 0.553749E+03 0.500000E+00
S 2
1 0.125865E+03 0.193082E+00
2 0.350132E+02 0.500000E+00
S 1
1 0.107389E+02 1.0000000
S 1
1 0.176925E+01 1.0000000
S 1
1 0.501491E+00 1.0000000
S 1
1 0.13450E+00 1.0000000
P 2
1 0.178762E+03 0.327380E-01
2 0.275018E+02 0.500000E+00
P 1
1 0.603973E+01 1.0000000
P 1
1 0.161900E+01 1.0000000
P 1
1 0.389699E+00 1.0000000
P 1
1 0.89500E-01 1.0000000
D 1
1 0.2400000000E+02 1.0000000
D 1
1 0.1200000000E+01 1.0000000
D 1
1 0.26850E+00 1.0000000
ALUMINUM
S 8
1 0.108444E+08 0.848720E-06
2 0.433777E+06 0.381407E-04
3 0.347021E+05 0.676178E-03
4 0.520595E+04 0.547275E-02
5 0.118524E+04 0.278528E-01
6 0.335698E+03 0.106875E+00
7 0.109232E+03 0.297900E+00
8 0.391198E+02 0.500000E+00
S 9
1 0.108444E+08 0.541530E-06
2 0.433777E+06 0.245070E-04
3 0.347021E+05 0.430015E-03
4 0.520595E+04 0.354644E-02
5 0.118524E+04 0.178316E-01
6 0.335698E+03 0.732330E-01
7 0.109232E+03 0.215468E+00
8 0.391198E+02 0.500000E+00
9 0.147087E+02 0.418328E+00
S 1
1 0.348959E+01 1.0000000
S 1
1 0.119362E+01 1.0000000
S 1
1 0.195848E+00 1.0000000
S 1
1 0.714389E-01 1.0000000
S 1
1 0.24290E-01 1.0000000
P 4
1 0.165334E+04 0.800968E-03
2 0.254359E+03 0.153454E-01
3 0.595137E+02 0.122605E+00
4 0.187084E+02 0.500000E+00
P 2
1 0.673615E+01 0.317338E+00
2 0.250453E+01 0.500000E+00
P 1
1 0.908205E+00 1.0000000
P 1
1 0.209090E+00 1.0000000
P 1
1 0.569900E-01 1.0000000
P 1
1 0.14730E-01 1.0000000
D 1
1 0.7200000000E+02 1.0000000
D 1
1 0.4000000000E+00 1.0000000
D 1
1 0.44190E-01 1.0000000
SILICON
S 8
1 0.128947E+08 0.825930E-06
2 0.515787E+06 0.371106E-04
3 0.412629E+05 0.657906E-03
4 0.618962E+04 0.532723E-02
5 0.140869E+04 0.271494E-01
6 0.398772E+03 0.104558E+00
7 0.129686E+03 0.293726E+00
8 0.464249E+02 0.500000E+00
S 9
1 0.128947E+08 0.530856E-06
2 0.515787E+06 0.240091E-04
3 0.412629E+05 0.421544E-03
4 0.618962E+04 0.347473E-02
5 0.140869E+04 0.175175E-01
6 0.398772E+03 0.720322E-01
7 0.129686E+03 0.214052E+00
8 0.464249E+02 0.500000E+00
9 0.174546E+02 0.436178E+00
S 1
1 0.422221E+01 1.0000000
S 1
1 0.149332E+01 1.0000000
S 1
1 0.271735E+00 1.0000000
S 1
1 0.985023E-01 1.0000000
S 1
1 0.33293E-01 1.0000000
P 4
1 0.201973E+04 0.781200E-03
2 0.310728E+03 0.150288E-01
3 0.728229E+02 0.121019E+00
4 0.229850E+02 0.500000E+00
P 2
1 0.832134E+01 0.312899E+00
2 0.313533E+01 0.500000E+00
P 1
1 0.116925E+01 1.0000000
P 1
1 0.292809E+00 1.0000000
P 1
1 0.827039E-01 1.0000000
P 1
1 0.22111E-01 1.0000000
D 1
1 0.8100000000E+02 1.0000000
D 1
1 0.4500000000E+00 1.0000000
D 1
1 0.66332E-01 1.0000000
PHOSPHORUS
S 8
1 0.150228E+08 0.813995E-06
2 0.600913E+06 0.365700E-04
3 0.480730E+05 0.648388E-03
4 0.721140E+04 0.524965E-02
5 0.164172E+04 0.267525E-01
6 0.464916E+03 0.103167E+00
7 0.151278E+03 0.291066E+00
8 0.541891E+02 0.500000E+00
S 9
1 0.150228E+08 0.525581E-06
2 0.600913E+06 0.237597E-04
3 0.480730E+05 0.417438E-03
4 0.721140E+04 0.343755E-02
5 0.164172E+04 0.173499E-01
6 0.464916E+03 0.713037E-01
7 0.151278E+03 0.213245E+00
8 0.541891E+02 0.500000E+00
9 0.203971E+02 0.449326E+00
S 1
1 0.502411E+01 1.0000000
S 1
1 0.182458E+01 1.0000000
S 1
1 0.358715E+00 1.0000000
S 1
1 0.128871E+00 1.0000000
S 1
1 0.43194E-01 1.0000000
P 4
1 0.238057E+04 0.769737E-03
2 0.366241E+03 0.148356E-01
3 0.859311E+02 0.120065E+00
4 0.271723E+02 0.500000E+00
P 2
1 0.986848E+01 0.316836E+00
2 0.375331E+01 0.500000E+00
P 1
1 0.143023E+01 1.0000000
P 1
1 0.386531E+00 1.0000000
P 1
1 0.111456E+00 1.0000000
P 1
1 0.30386E-01 1.0000000
D 1
1 0.9000000000E+02 1.0000000
D 1
1 0.5000000000E+00 1.0000000
D 1
1 0.91157E-01 1.0000000
SULFUR
S 8
1 0.173468E+08 0.801441E-06
2 0.693872E+06 0.360177E-04
3 0.555097E+05 0.638599E-03
4 0.832671E+04 0.517117E-02
5 0.189556E+04 0.263662E-01
6 0.536770E+03 0.101856E+00
7 0.174667E+03 0.288640E+00
8 0.625780E+02 0.500000E+00
S 9
1 0.173468E+08 0.519355E-06
2 0.693872E+06 0.234799E-04
3 0.555097E+05 0.412700E-03
4 0.832671E+04 0.339696E-02
5 0.189556E+04 0.171676E-01
6 0.536770E+03 0.705815E-01
7 0.174667E+03 0.212328E+00
8 0.625780E+02 0.500000E+00
9 0.235734E+02 0.460245E+00
S 1
1 0.589085E+01 1.0000000
S 1
1 0.218520E+01 1.0000000
S 1
1 0.452816E+00 1.0000000
S 1
1 0.162020E+00 1.0000000
S 1
1 0.54100E-01 1.0000000
P 4
1 0.257040E+04 0.782817E-03
2 0.395447E+03 0.150199E-01
3 0.928338E+02 0.121081E+00
4 0.292662E+02 0.500000E+00
P 2
1 0.105954E+02 0.343567E+00
2 0.402722E+01 0.500000E+00
P 1
1 0.154838E+01 1.0000000
P 1
1 0.461340E+00 1.0000000
P 1
1 0.131315E+00 1.0000000
P 1
1 0.35364E-01 1.0000000
D 1
1 0.9900000000E+02 1.0000000
D 1
1 0.5500000000E+00 1.0000000
D 1
1 0.10609E+00 1.0000000
CHLORINE
S 8
1 0.198357E+08 0.790751E-06
2 0.793429E+06 0.355493E-04
3 0.634743E+05 0.630311E-03
4 0.952127E+04 0.510463E-02
5 0.216744E+04 0.260372E-01
6 0.613738E+03 0.100739E+00
7 0.199718E+03 0.286586E+00
8 0.715637E+02 0.500000E+00
S 9
1 0.198357E+08 0.513944E-06
2 0.793429E+06 0.232366E-04
3 0.634743E+05 0.408568E-03
4 0.952127E+04 0.336170E-02
5 0.216744E+04 0.170078E-01
6 0.613738E+03 0.699512E-01
7 0.199718E+03 0.211497E+00
8 0.715637E+02 0.500000E+00
9 0.269793E+02 0.469567E+00
S 1
1 0.682604E+01 1.0000000
S 1
1 0.257668E+01 1.0000000
S 1
1 0.557522E+00 1.0000000
S 1
1 0.198250E+00 1.0000000
S 1
1 0.65816E-01 1.0000000
P 4
1 0.268530E+04 0.806694E-03
2 0.413123E+03 0.153893E-01
3 0.970540E+02 0.122890E+00
4 0.304820E+02 0.500000E+00
P 2
1 0.109615E+02 0.402865E+00
2 0.412757E+01 0.500000E+00
P 1
1 0.153377E+01 1.0000000
P 1
1 0.514394E+00 1.0000000
P 1
1 0.150255E+00 1.0000000
P 1
1 0.41467E-01 1.0000000
D 1
1 0.1080000000E+03 1.0000000
D 1
1 0.6000000000E+00 1.0000000
D 1
1 0.12440E+00 1.0000000
ARGON
S 8
1 0.224863E+08 0.782564E-06
2 0.899453E+06 0.351512E-04
3 0.719562E+05 0.623278E-03
4 0.107935E+05 0.504819E-02
5 0.245703E+04 0.257581E-01
6 0.695721E+03 0.997886E-01
7 0.226402E+03 0.284837E+00
8 0.811377E+02 0.500000E+00
S 9
1 0.224863E+08 0.509834E-06
2 0.899453E+06 0.230282E-04
3 0.719562E+05 0.405027E-03
4 0.107935E+05 0.333134E-02
5 0.245703E+04 0.168701E-01
6 0.695721E+03 0.694072E-01
7 0.226402E+03 0.210771E+00
8 0.811377E+02 0.500000E+00
9 0.306123E+02 0.477562E+00
S 1
1 0.782906E+01 1.0000000
S 1
1 0.299872E+01 1.0000000
S 1
1 0.672415E+00 1.0000000
S 1
1 0.237193E+00 1.0000000
S 1
1 0.78150E-01 1.0000000
P 4
1 0.290078E+04 0.818987E-03
2 0.446274E+03 0.155901E-01
3 0.104937E+03 0.123817E+00
4 0.329315E+02 0.500000E+00
P 2
1 0.118087E+02 0.462258E+00
2 0.443044E+01 0.500000E+00
P 1
1 0.157514E+01 1.0000000
P 1
1 0.564124E+00 1.0000000
P 1
1 0.170147E+00 1.0000000
P 1
1 0.48390E-01 1.0000000
D 1
1 0.1170000000E+03 1.0000000
D 1
1 0.6500000000E+00 1.0000000
D 1
1 0.14520E+00 1.0000000

563
data/basis/aug-pcj-1_2006
View File

@ -1,563 +0,0 @@
HYDROGEN
S 3
1 0.382870E+04 0.636372E-03
2 0.153148E+03 0.286776E-01
3 0.122519E+02 0.500000E+00
S 1
1 0.186872E+01 1.0000000
S 1
1 0.418210E+00 1.0000000
S 1
1 0.106100E+00 1.0000000
S 1
1 0.256280E-01 1.0000000
P 1
1 0.900000E+01 1.0000000
P 1
1 0.100000E+01 1.0000000
P 1
1 0.768840E-01 1.0000000
HELIUM
S 3
1 0.115204E+05 0.647493E-03
2 0.460816E+03 0.291647E-01
3 0.368653E+02 0.500000E+00
S 1
1 0.558019E+01 1.0000000
S 1
1 0.119170E+01 1.0000000
S 1
1 0.268924E+00 1.0000000
S 1
1 0.580700E-01 1.0000000
P 1
1 0.130500E+02 1.0000000
P 1
1 0.145000E+01 1.0000000
P 1
1 0.174200E+00 1.0000000
BORON
S 5
1 0.263742E+06 0.187949E-04
2 0.105497E+05 0.846007E-03
3 0.843975E+03 0.148562E-01
4 0.127077E+03 0.115535E+00
5 0.288624E+02 0.500000E+00
S 1
1 0.792974E+01 1.0000000
S 1
1 0.236371E+01 1.0000000
S 1
1 0.346703E+00 1.0000000
S 1
1 0.105954E+00 1.0000000
S 1
1 0.305200E-01 1.0000000
P 2
1 0.377831E+02 0.352317E-01
2 0.581278E+01 0.500000E+00
P 1
1 0.120024E+01 1.0000000
P 1
1 0.326860E+00 1.0000000
P 1
1 0.862643E-01 1.0000000
P 1
1 0.216300E-01 1.0000000
D 1
1 0.140000E+02 1.0000000
D 1
1 0.700000E+00 1.0000000
D 1
1 0.648800E-01 1.0000000
CARBON
S 5
1 0.391451E+06 0.185702E-04
2 0.156580E+05 0.835713E-03
3 0.125264E+04 0.146839E-01
4 0.188566E+03 0.114401E+00
5 0.428391E+02 0.500000E+00
S 1
1 0.118181E+02 1.0000000
S 1
1 0.355674E+01 1.0000000
S 1
1 0.542575E+00 1.0000000
S 1
1 0.160585E+00 1.0000000
S 1
1 0.448560E-01 1.0000000
P 2
1 0.594271E+02 0.340633E-01
2 0.914263E+01 0.500000E+00
P 1
1 0.192985E+01 1.0000000
P 1
1 0.525223E+00 1.0000000
P 1
1 0.136083E+00 1.0000000
P 1
1 0.335180E-01 1.0000000
D 1
1 0.160000E+02 1.0000000
D 1
1 0.800000E+00 1.0000000
D 1
1 0.100550E+00 1.0000000
NITROGEN
S 5
1 0.544422E+06 0.184176E-04
2 0.217769E+05 0.828733E-03
3 0.174215E+04 0.145669E-01
4 0.262213E+03 0.113630E+00
5 0.595848E+02 0.500000E+00
S 1
1 0.164888E+02 1.0000000
S 1
1 0.499450E+01 1.0000000
S 1
1 0.786729E+00 1.0000000
S 1
1 0.228369E+00 1.0000000
S 1
1 0.627390E-01 1.0000000
P 2
1 0.853554E+02 0.334288E-01
2 0.131316E+02 0.500000E+00
P 1
1 0.281081E+01 1.0000000
P 1
1 0.763512E+00 1.0000000
P 1
1 0.195601E+00 1.0000000
P 1
1 0.477070E-01 1.0000000
D 1
1 0.180000E+02 1.0000000
D 1
1 0.900000E+00 1.0000000
D 1
1 0.143120E+00 1.0000000
OXYGEN
S 5
1 0.720859E+06 0.183098E-04
2 0.288343E+05 0.823786E-03
3 0.230675E+04 0.144842E-01
4 0.347150E+03 0.113075E+00
5 0.788896E+02 0.500000E+00
S 1
1 0.218763E+02 1.0000000
S 1
1 0.666456E+01 1.0000000
S 1
1 0.106692E+01 1.0000000
S 1
1 0.307004E+00 1.0000000
S 1
1 0.834250E-01 1.0000000
P 2
1 0.110642E+03 0.332619E-01
2 0.170219E+02 0.500000E+00
P 1
1 0.368382E+01 1.0000000
P 1
1 0.992342E+00 1.0000000
P 1
1 0.244868E+00 1.0000000
P 1
1 0.576160E-01 1.0000000
D 1
1 0.200000E+02 1.0000000
D 1
1 0.100000E+01 1.0000000
D 1
1 0.172850E+00 1.0000000
FLUORINE
S 5
1 0.923325E+06 0.182243E-04
2 0.369330E+05 0.819871E-03
3 0.295464E+04 0.144185E-01
4 0.444615E+03 0.112638E+00
5 0.101047E+03 0.500000E+00
S 1
1 0.280679E+02 1.0000000
S 1
1 0.858366E+01 1.0000000
S 1
1 0.139861E+01 1.0000000
S 1
1 0.399692E+00 1.0000000
S 1
1 0.108020E+00 1.0000000
P 2
1 0.142242E+03 0.329912E-01
2 0.218834E+02 0.500000E+00
P 1
1 0.477691E+01 1.0000000
P 1
1 0.128233E+01 1.0000000
P 1
1 0.311272E+00 1.0000000
P 1
1 0.720540E-01 1.0000000
D 1
1 0.220000E+02 1.0000000
D 1
1 0.110000E+01 1.0000000
D 1
1 0.216160E+00 1.0000000
NEON
S 5
1 0.115003E+07 0.181621E-04
2 0.460012E+05 0.817008E-03
3 0.368010E+04 0.143707E-01
4 0.553749E+03 0.112318E+00
5 0.125865E+03 0.500000E+00
S 1
1 0.350132E+02 1.0000000
S 1
1 0.107389E+02 1.0000000
S 1
1 0.176925E+01 1.0000000
S 1
1 0.501491E+00 1.0000000
S 1
1 0.134500E+00 1.0000000
P 2
1 0.178762E+03 0.327369E-01
2 0.275018E+02 0.500000E+00
P 1
1 0.603973E+01 1.0000000
P 1
1 0.161900E+01 1.0000000
P 1
1 0.389699E+00 1.0000000
P 1
1 0.895000E-01 1.0000000
D 1
1 0.240000E+02 1.0000000
D 1
1 0.120000E+01 1.0000000
D 1
1 0.268500E+00 1.0000000
ALUMINUM
S 8
1 0.108444E+08 0.166070E-05
2 0.433777E+06 0.741237E-04
3 0.347021E+05 0.132879E-02
4 0.520595E+04 0.105372E-01
5 0.118524E+04 0.543428E-01
6 0.335698E+03 0.192734E+00
7 0.109232E+03 0.500000E+00
8 0.391198E+02 0.385104E+00
S 8
1 0.433777E+06 0.391800E-06
2 0.347021E+05 -0.411890E-05
3 0.520595E+04 0.130673E-03
4 0.118524E+04 0.125671E-03
5 0.335698E+03 0.123873E-01
6 0.109232E+03 0.625933E-01
7 0.391198E+02 0.447448E+00
8 0.147087E+02 0.500000E+00
S 1
1 0.348959E+01 1.0000000
S 1
1 0.119362E+01 1.0000000
S 1
1 0.195848E+00 1.0000000
S 1
1 0.714389E-01 1.0000000
S 1
1 0.242900E-01 1.0000000
P 5
1 0.165334E+04 0.328330E-03
2 0.254359E+03 0.629119E-02
3 0.595137E+02 0.502586E-01
4 0.187084E+02 0.205004E+00
5 0.673615E+01 0.500000E+00
P 1
1 0.250453E+01 1.0000000
P 1
1 0.908205E+00 1.0000000
P 1
1 0.209090E+00 1.0000000
P 1
1 0.569900E-01 1.0000000
P 1
1 0.147300E-01 1.0000000
D 1
1 0.720000E+02 1.0000000
D 1
1 0.400000E+00 1.0000000
D 1
1 0.441900E-01 1.0000000
SILICON
S 8
1 0.128947E+08 0.163310E-05
2 0.515787E+06 0.729350E-04
3 0.412629E+05 0.130625E-02
4 0.618962E+04 0.103794E-01
5 0.140869E+04 0.535104E-01
6 0.398772E+03 0.191388E+00
7 0.129686E+03 0.500000E+00
8 0.464249E+02 0.414751E+00
S 8
1 0.515787E+06 0.340300E-06
2 0.412629E+05 -0.359410E-05
3 0.618962E+04 0.114999E-03
4 0.140869E+04 0.138415E-03
5 0.398772E+03 0.112445E-01
6 0.129686E+03 0.590288E-01
7 0.464249E+02 0.418586E+00
8 0.174546E+02 0.500000E+00
S 1
1 0.422221E+01 1.0000000
S 1
1 0.149332E+01 1.0000000
S 1
1 0.271735E+00 1.0000000
S 1
1 0.985023E-01 1.0000000
S 1
1 0.332930E-01 1.0000000
P 5
1 0.201973E+04 0.314607E-03
2 0.310728E+03 0.605292E-02
3 0.728229E+02 0.487381E-01
4 0.229850E+02 0.201379E+00
5 0.832134E+01 0.500000E+00
P 1
1 0.313533E+01 1.0000000
P 1
1 0.116925E+01 1.0000000
P 1
1 0.292809E+00 1.0000000
P 1
1 0.827039E-01 1.0000000
P 1
1 0.221110E-01 1.0000000
D 1
1 0.810000E+02 1.0000000
D 1
1 0.450000E+00 1.0000000
D 1
1 0.663320E-01 1.0000000
PHOSPHORUS
S 8
1 0.150228E+08 0.162100E-05
2 0.600913E+06 0.724344E-04
3 0.480730E+05 0.129638E-02
4 0.721140E+04 0.103128E-01
5 0.164172E+04 0.530876E-01
6 0.464916E+03 0.190786E+00
7 0.151278E+03 0.500000E+00
8 0.541891E+02 0.435174E+00
S 8
1 0.600913E+06 -0.302000E-06
2 0.480730E+05 0.327640E-05
3 0.721140E+04 -0.104052E-03
4 0.164172E+04 -0.150384E-03
5 0.464916E+03 -0.105024E-01
6 0.151278E+03 -0.568762E-01
7 0.541891E+02 -0.399364E+00
8 0.203971E+02 -0.500000E+00
S 1
1 0.502411E+01 1.0000000
S 1
1 0.182458E+01 1.0000000
S 1
1 0.358715E+00 1.0000000
S 1
1 0.128871E+00 1.0000000
S 1
1 0.431940E-01 1.0000000
P 5
1 0.238057E+04 0.308180E-03
2 0.366241E+03 0.593960E-02
3 0.859311E+02 0.480693E-01
4 0.271723E+02 0.200187E+00
5 0.986848E+01 0.500000E+00
P 1
1 0.375331E+01 1.0000000
P 1
1 0.143023E+01 1.0000000
P 1
1 0.386531E+00 1.0000000
P 1
1 0.111456E+00 1.0000000
P 1
1 0.303860E-01 1.0000000
D 1
1 0.900000E+02 1.0000000
D 1
1 0.500000E+00 1.0000000
D 1
1 0.911570E-01 1.0000000
SULFUR
S 8
1 0.173468E+08 0.160760E-05
2 0.693872E+06 0.718570E-04
3 0.555097E+05 0.128542E-02
4 0.832671E+04 0.102357E-01
5 0.189556E+04 0.526665E-01
6 0.536770E+03 0.190075E+00
7 0.174667E+03 0.500000E+00
8 0.625780E+02 0.450840E+00
S 8
1 0.693872E+06 0.278500E-06
2 0.555097E+05 -0.297600E-05
3 0.832671E+04 0.965843E-04
4 0.189556E+04 0.158858E-03
5 0.536770E+03 0.994236E-02
6 0.174667E+03 0.551146E-01
7 0.625780E+02 0.384906E+00
8 0.235734E+02 0.500000E+00
S 1
1 0.589085E+01 1.0000000
S 1
1 0.218520E+01 1.0000000
S 1
1 0.452816E+00 1.0000000
S 1
1 0.162020E+00 1.0000000
S 1
1 0.541000E-01 1.0000000
P 5
1 0.257040E+04 0.323361E-03
2 0.395447E+03 0.620441E-02
3 0.928338E+02 0.500157E-01
4 0.292662E+02 0.206549E+00
5 0.105954E+02 0.500000E+00
P 1
1 0.402722E+01 1.0000000
P 1
1 0.154838E+01 1.0000000
P 1
1 0.461340E+00 1.0000000
P 1
1 0.131315E+00 1.0000000
P 1
1 0.353640E-01 1.0000000
D 1
1 0.990000E+02 1.0000000
D 1
1 0.550000E+00 1.0000000
D 1
1 0.106090E+00 1.0000000
CHLORINE
S 8
1 0.198357E+08 0.159640E-05
2 0.793429E+06 0.713723E-04
3 0.634743E+05 0.127623E-02
4 0.952127E+04 0.101708E-01
5 0.216744E+04 0.523124E-01
6 0.613738E+03 0.189460E+00
7 0.199718E+03 0.500000E+00
8 0.715637E+02 0.463672E+00
S 8
1 0.793429E+06 0.261300E-06
2 0.634743E+05 -0.270870E-05
3 0.952127E+04 0.908582E-04
4 0.216744E+04 0.166531E-03
5 0.613738E+03 0.949758E-02
6 0.199718E+03 0.536988E-01
7 0.715637E+02 0.373343E+00
8 0.269793E+02 0.500000E+00
S 1
1 0.682604E+01 1.0000000
S 1
1 0.257668E+01 1.0000000
S 1
1 0.557522E+00 1.0000000
S 1
1 0.198250E+00 1.0000000
S 1
1 0.658160E-01 1.0000000
P 5
1 0.268530E+04 0.347916E-03
2 0.413123E+03 0.663706E-02
3 0.970540E+02 0.530000E-01
4 0.304820E+02 0.215644E+00
5 0.109615E+02 0.500000E+00
P 1
1 0.412757E+01 1.0000000
P 1
1 0.153377E+01 1.0000000
P 1
1 0.514394E+00 1.0000000
P 1
1 0.150255E+00 1.0000000
P 1
1 0.414670E-01 1.0000000
D 1
1 0.108000E+03 1.0000000
D 1
1 0.600000E+00 1.0000000
D 1
1 0.124400E+00 1.0000000
ARGON
S 8
1 0.224863E+08 0.158800E-05
2 0.899453E+06 0.709664E-04
3 0.719562E+05 0.126854E-02
4 0.107935E+05 0.101160E-01
5 0.245703E+04 0.520146E-01
6 0.695721E+03 0.188930E+00
7 0.226402E+03 0.500000E+00
8 0.811377E+02 0.474166E+00
S 8
1 0.899453E+06 0.265700E-06
2 0.719562E+05 -0.216610E-05
3 0.107935E+05 0.889159E-04
4 0.245703E+04 0.185939E-03
5 0.695721E+03 0.918902E-02
6 0.226402E+03 0.526762E-01
7 0.811377E+02 0.364169E+00
8 0.306123E+02 0.500000E+00
S 1
1 0.782906E+01 1.0000000
S 1
1 0.299872E+01 1.0000000
S 1
1 0.672415E+00 1.0000000
S 1
1 0.237193E+00 1.0000000
S 1
1 0.781500E-01 1.0000000
P 5
1 0.290078E+04 0.361861E-03
2 0.446274E+03 0.688842E-02
3 0.104937E+03 0.547081E-01
4 0.329315E+02 0.220925E+00
5 0.118087E+02 0.500000E+00
P 1
1 0.443044E+01 1.0000000
P 1
1 0.157514E+01 1.0000000
P 1
1 0.564124E+00 1.0000000
P 1
1 0.170147E+00 1.0000000
P 1
1 0.483900E-01 1.0000000
D 1
1 0.117000E+03 1.0000000
D 1
1 0.650000E+00 1.0000000
D 1
1 0.145200E+00 1.0000000

723
data/basis/aug-pcj-2
View File

@ -1,723 +0,0 @@
HYDROGEN
S 3
1 0.235696E+05 0.627991E-03
2 0.942782E+03 0.282362E-01
3 0.754226E+02 0.500000E+00
S 2
1 0.113499E+02 0.103318E+00
2 0.259926E+01 0.500000E+00
S 1
1 0.735130E+00 1.0000000
S 1
1 0.231669E+00 1.0000000
S 1
1 0.741474E-01 1.0000000
S 1
1 0.22334E-01 1.0000000
P 1
1 0.9600000000E+01 1.0000000
P 1
1 0.1600000000E+01 1.0000000
P 1
1 0.4500000000E+00 1.0000000
P 1
1 0.67001E-01 1.0000000
D 1
1 0.7500000000E+01 1.0000000
D 1
1 0.1250000000E+01 1.0000000
D 1
1 0.89334E-01 1.0000000
HELIUM
S 3
1 0.693030E+05 0.629960E-03
2 0.277212E+04 0.283281E-01
3 0.221770E+03 0.500000E+00
S 2
1 0.333745E+02 0.108931E+00
2 0.761142E+01 0.500000E+00
S 1
1 0.210890E+01 1.0000000
S 1
1 0.628777E+00 1.0000000
S 1
1 0.184688E+00 1.0000000
S 1
1 0.51230E-01 1.0000000
P 1
1 0.1440000000E+02 1.0000000
P 1
1 0.2400000000E+01 1.0000000
P 1
1 0.6800000000E+00 1.0000000
P 1
1 0.15370E+00 1.0000000
D 1
1 0.1080000000E+02 1.0000000
D 1
1 0.1800000000E+01 1.0000000
D 1
1 0.20490E+00 1.0000000
BORON
S 5
1 0.163139E+07 0.152555E-04
2 0.652555E+05 0.686049E-03
3 0.522044E+04 0.121508E-01
4 0.783187E+03 0.984993E-01
5 0.178312E+03 0.500000E+00
S 2
1 0.504687E+02 0.180467E+00
2 0.162854E+02 0.500000E+00
S 1
1 0.568847E+01 1.0000000
S 1
1 0.204949E+01 1.0000000
S 1
1 0.514726E+00 1.0000000
S 1
1 0.215561E+00 1.0000000
S 1
1 0.774565E-01 1.0000000
S 1
1 0.25970E-01 1.0000000
P 3
1 0.141765E+03 0.387487E-02
2 0.218100E+02 0.678799E-01
3 0.489298E+01 0.500000E+00
P 1
1 0.139763E+01 1.0000000
P 1
1 0.477473E+00 1.0000000
P 1
1 0.164193E+00 1.0000000
P 1
1 0.540038E-01 1.0000000
P 1
1 0.16670E-01 1.0000000
D 1
1 0.1050000000E+02 1.0000000
D 1
1 0.1050000000E+01 1.0000000
D 1
1 0.3500000000E+00 1.0000000
D 1
1 0.50010E-01 1.0000000
F 1
1 0.4350000000E+01 1.0000000
F 1
1 0.8700000000E+00 1.0000000
F 1
1 0.66680E-01 1.0000000
CARBON
S 5
1 0.245534E+07 0.152218E-04
2 0.982137E+05 0.684468E-03
3 0.785710E+04 0.121252E-01
4 0.117865E+04 0.983137E-01
5 0.268325E+03 0.500000E+00
S 2
1 0.759483E+02 0.177961E+00
2 0.245586E+02 0.500000E+00
S 1
1 0.862118E+01 1.0000000
S 1
1 0.312784E+01 1.0000000
S 1
1 0.822020E+00 1.0000000
S 1
1 0.330170E+00 1.0000000
S 1
1 0.114628E+00 1.0000000
S 1
1 0.37217E-01 1.0000000
P 3
1 0.219536E+03 0.377000E-02
2 0.337748E+02 0.671860E-01
3 0.767659E+01 0.500000E+00
P 1
1 0.223567E+01 1.0000000
P 1
1 0.764466E+00 1.0000000
P 1
1 0.262325E+00 1.0000000
P 1
1 0.846377E-01 1.0000000
P 1
1 0.26449E-01 1.0000000
D 1
1 0.1400000000E+02 1.0000000
D 1
1 0.1400000000E+01 1.0000000
D 1
1 0.4500000000E+00 1.0000000
D 1
1 0.79348E-01 1.0000000
F 1
1 0.4750000000E+01 1.0000000
F 1
1 0.9500000000E+00 1.0000000
F 1
1 0.10580E+00 1.0000000
NITROGEN
S 5
1 0.346918E+07 0.151964E-04
2 0.138767E+06 0.683255E-03
3 0.111014E+05 0.121053E-01
4 0.166525E+04 0.981709E-01
5 0.379083E+03 0.500000E+00
S 2
1 0.107300E+03 0.176015E+00
2 0.347472E+02 0.500000E+00
S 1
1 0.122494E+02 1.0000000
S 1
1 0.447434E+01 1.0000000
S 1
1 0.124037E+01 1.0000000
S 1
1 0.487426E+00 1.0000000
S 1
1 0.164842E+00 1.0000000
S 1
1 0.52165E-01 1.0000000
P 3
1 0.311572E+03 0.372338E-02
2 0.479342E+02 0.670592E-01
3 0.109994E+02 0.500000E+00
P 1
1 0.324724E+01 1.0000000
P 1
1 0.111138E+01 1.0000000
P 1
1 0.379881E+00 1.0000000
P 1
1 0.120678E+00 1.0000000
P 1
1 0.36023E-01 1.0000000
D 1
1 0.1800000000E+02 1.0000000
D 1
1 0.1800000000E+01 1.0000000
D 1
1 0.5500000000E+00 1.0000000
D 1
1 0.10807E+00 1.0000000
F 1
1 0.5100000000E+01 1.0000000
F 1
1 0.1020000000E+01 1.0000000
F 1
1 0.14409E+00 1.0000000
OXYGEN
S 5
1 0.461950E+07 0.151827E-04
2 0.184780E+06 0.682592E-03
3 0.147824E+05 0.120949E-01
4 0.221733E+04 0.980947E-01
5 0.504741E+03 0.500000E+00
S 2
1 0.142873E+03 0.174754E+00
2 0.463005E+02 0.500000E+00
S 1
1 0.163373E+02 1.0000000
S 1
1 0.598281E+01 1.0000000
S 1
1 0.167180E+01 1.0000000
S 1
1 0.646621E+00 1.0000000
S 1
1 0.216687E+00 1.0000000
S 1
1 0.68141E-01 1.0000000
P 3
1 0.392755E+03 0.375116E-02
2 0.604239E+02 0.676130E-01
3 0.139351E+02 0.500000E+00
P 1
1 0.415313E+01 1.0000000
P 1
1 0.141579E+01 1.0000000
P 1
1 0.475491E+00 1.0000000
P 1
1 0.145292E+00 1.0000000
P 1
1 0.41871E-01 1.0000000
D 1
1 0.2200000000E+02 1.0000000
D 1
1 0.2200000000E+01 1.0000000
D 1
1 0.6500000000E+00 1.0000000
D 1
1 0.12561E+00 1.0000000
F 1
1 0.5500000000E+01 1.0000000
F 1
1 0.1100000000E+01 1.0000000
F 1
1 0.16748E+00 1.0000000
FLUORINE
S 5
1 0.597718E+07 0.151683E-04
2 0.239087E+06 0.681937E-03
3 0.191270E+05 0.120840E-01
4 0.286889E+04 0.980215E-01
5 0.653038E+03 0.500000E+00
S 2
1 0.184852E+03 0.173609E+00
2 0.599488E+02 0.500000E+00
S 1
1 0.211900E+02 1.0000000
S 1
1 0.778456E+01 1.0000000
S 1
1 0.223052E+01 1.0000000
S 1
1 0.854087E+00 1.0000000
S 1
1 0.283365E+00 1.0000000
S 1
1 0.88276E-01 1.0000000
P 3
1 0.504656E+03 0.371376E-02
2 0.776394E+02 0.674008E-01
3 0.179653E+02 0.500000E+00
P 1
1 0.540046E+01 1.0000000
P 1
1 0.184226E+01 1.0000000
P 1
1 0.615322E+00 1.0000000
P 1
1 0.184888E+00 1.0000000
P 1
1 0.52376E-01 1.0000000
D 1
1 0.2800000000E+02 1.0000000
D 1
1 0.2800000000E+01 1.0000000
D 1
1 0.8000000000E+00 1.0000000
D 1
1 0.15713E+00 1.0000000
F 1
1 0.6000000000E+01 1.0000000
F 1
1 0.1200000000E+01 1.0000000
F 1
1 0.20951E+00 1.0000000
NEON
S 5
1 0.746237E+07 0.151599E-04
2 0.298495E+06 0.681560E-03
3 0.238796E+05 0.120781E-01
4 0.358170E+04 0.979761E-01
5 0.815274E+03 0.500000E+00
S 2
1 0.230775E+03 0.172996E+00
2 0.748837E+02 0.500000E+00
S 1
1 0.265176E+02 1.0000000
S 1
1 0.976916E+01 1.0000000
S 1
1 0.283050E+01 1.0000000
S 1
1 0.107398E+01 1.0000000
S 1
1 0.354000E+00 1.0000000
S 1
1 0.10950E+00 1.0000000
P 3
1 0.631190E+03 0.369060E-02
2 0.971062E+02 0.672916E-01
3 0.225433E+02 0.500000E+00
P 1
1 0.681727E+01 1.0000000
P 1
1 0.232630E+01 1.0000000
P 1
1 0.774247E+00 1.0000000
P 1
1 0.230256E+00 1.0000000
P 1
1 0.64620E-01 1.0000000
D 1
1 0.3000000000E+02 1.0000000
D 1
1 0.3000000000E+01 1.0000000
D 1
1 0.8500000000E+00 1.0000000
D 1
1 0.19390E+00 1.0000000
F 1
1 0.6500000000E+01 1.0000000
F 1
1 0.1300000000E+01 1.0000000
F 1
1 0.25850E+00 1.0000000
ALUMINUM
S 7
1 0.311689E+08 0.109049E-05
2 0.124676E+07 0.490885E-04
3 0.997406E+05 0.871170E-03
4 0.149488E+05 0.709292E-02
5 0.340254E+04 0.367479E-01
6 0.963526E+03 0.150654E+00
7 0.314045E+03 0.500000E+00
S 3
1 0.112883E+03 0.189739E+00
2 0.434736E+02 0.404442E+00
3 0.172917E+02 0.500000E+00
S 1
1 0.616220E+01 1.0000000
S 1
1 0.252257E+01 1.0000000
S 1
1 0.968742E+00 1.0000000
S 1
1 0.192507E+00 1.0000000
S 1
1 0.678131E-01 1.0000000
S 1
1 0.22310E-01 1.0000000
P 4
1 0.376812E+04 0.594925E-03
2 0.579711E+03 0.118376E-01
3 0.137542E+03 0.100718E+00
4 0.440670E+02 0.500000E+00
P 3
1 0.161481E+02 0.165928E+00
2 0.648883E+01 0.373503E+00
3 0.266323E+01 0.500000E+00
P 1
1 0.107925E+01 1.0000000
P 1
1 0.397715E+00 1.0000000
P 1
1 0.134753E+00 1.0000000
P 1
1 0.421854E-01 1.0000000
P 1
1 0.12430E-01 1.0000000
D 1
1 0.6615000000E+02 1.0000000
D 1
1 0.1470000000E+01 1.0000000
D 1
1 0.3300000000E+00 1.0000000
D 1
1 0.37290E-01 1.0000000
F 1
1 0.2160000000E+02 1.0000000
F 1
1 0.4800000000E+00 1.0000000
F 1
1 0.49720E-01 1.0000000
SILICON
S 7
1 0.375113E+08 0.108444E-05
2 0.150045E+07 0.488166E-04
3 0.120036E+06 0.866356E-03
4 0.179906E+05 0.705414E-02
5 0.409483E+04 0.365629E-01
6 0.115961E+04 0.150065E+00
7 0.378002E+03 0.500000E+00
S 3
1 0.135934E+03 0.180518E+00
2 0.524107E+02 0.388478E+00
3 0.209268E+02 0.500000E+00
S 1
1 0.771301E+01 1.0000000
S 1
1 0.316043E+01 1.0000000
S 1
1 0.123483E+01 1.0000000
S 1
1 0.267752E+00 1.0000000
S 1
1 0.940670E-01 1.0000000
S 1
1 0.30878E-01 1.0000000
P 4
1 0.440132E+04 0.593719E-03
2 0.677127E+03 0.118210E-01
3 0.160671E+03 0.100796E+00
4 0.515846E+02 0.500000E+00
P 3
1 0.189478E+02 0.163698E+00
2 0.761629E+01 0.361632E+00
3 0.313171E+01 0.500000E+00
P 1
1 0.127035E+01 1.0000000
P 1
1 0.433319E+00 1.0000000
P 1
1 0.160882E+00 1.0000000
P 1
1 0.548828E-01 1.0000000
P 1
1 0.17527E-01 1.0000000
D 1
1 0.7560000000E+02 1.0000000
D 1
1 0.1680000000E+01 1.0000000
D 1
1 0.3800000000E+00 1.0000000
D 1
1 0.52580E-01 1.0000000
F 1
1 0.2430000000E+02 1.0000000
F 1
1 0.5400000000E+00 1.0000000
F 1
1 0.70107E-01 1.0000000
PHOSPHORUS
S 7
1 0.455262E+08 0.107594E-05
2 0.182105E+07 0.484285E-04
3 0.145684E+06 0.859545E-03
4 0.218357E+05 0.699820E-02
5 0.496987E+04 0.362992E-01
6 0.140734E+04 0.149234E+00
7 0.458776E+03 0.500000E+00
S 3
1 0.165076E+03 0.168089E+00
2 0.637443E+02 0.365878E+00
3 0.255982E+02 0.500000E+00
S 1
1 0.993071E+01 1.0000000
S 1
1 0.396858E+01 1.0000000
S 1
1 0.155647E+01 1.0000000
S 1
1 0.354039E+00 1.0000000
S 1
1 0.123939E+00 1.0000000
S 1
1 0.40548E-01 1.0000000
P 4
1 0.537048E+04 0.581667E-03
2 0.826228E+03 0.116002E-01
3 0.196023E+03 0.997002E-01
4 0.629511E+02 0.500000E+00
P 3
1 0.232219E+02 0.156000E+00
2 0.938850E+01 0.352424E+00
3 0.389968E+01 0.500000E+00
P 1
1 0.160483E+01 1.0000000
P 1
1 0.560532E+00 1.0000000
P 1
1 0.211746E+00 1.0000000
P 1
1 0.734856E-01 1.0000000
P 1
1 0.23848E-01 1.0000000
D 1
1 0.8505000000E+02 1.0000000
D 1
1 0.1890000000E+01 1.0000000
D 1
1 0.4300000000E+00 1.0000000
D 1
1 0.71543E-01 1.0000000
F 1
1 0.2700000000E+02 1.0000000
F 1
1 0.6000000000E+00 1.0000000
F 1
1 0.95390E-01 1.0000000
SULFUR
S 7
1 0.537596E+08 0.107107E-05
2 0.215038E+07 0.481811E-04
3 0.172031E+06 0.855239E-03
4 0.257828E+05 0.696400E-02
5 0.586816E+04 0.361355E-01
6 0.166173E+04 0.148717E+00
7 0.541749E+03 0.500000E+00
S 3
1 0.195015E+03 0.161142E+00
2 0.753959E+02 0.353733E+00
3 0.304065E+02 0.500000E+00
S 1
1 0.121210E+02 1.0000000
S 1
1 0.477769E+01 1.0000000
S 1
1 0.189064E+01 1.0000000
S 1
1 0.446857E+00 1.0000000
S 1
1 0.156208E+00 1.0000000
S 1
1 0.51037E-01 1.0000000
P 4
1 0.629281E+04 0.576248E-03
2 0.968124E+03 0.115041E-01
3 0.229696E+03 0.992498E-01
4 0.738332E+02 0.500000E+00
P 3
1 0.273117E+02 0.152769E+00
2 0.110740E+02 0.346701E+00
3 0.463067E+01 0.500000E+00
P 1
1 0.192993E+01 1.0000000
P 1
1 0.687828E+00 1.0000000
P 1
1 0.256627E+00 1.0000000
P 1
1 0.872507E-01 1.0000000
P 1
1 0.27776E-01 1.0000000
D 1
1 0.9450000000E+02 1.0000000
D 1
1 0.2100000000E+01 1.0000000
D 1
1 0.4800000000E+00 1.0000000
D 1
1 0.83327E-01 1.0000000
F 1
1 0.2970000000E+02 1.0000000
F 1
1 0.6600000000E+00 1.0000000
F 1
1 0.11110E+00 1.0000000
CHLORINE
S 7
1 0.628606E+08 0.106682E-05
2 0.251442E+07 0.479540E-04
3 0.201154E+06 0.851279E-03
4 0.301463E+05 0.693265E-02
5 0.686097E+04 0.359859E-01
6 0.194281E+04 0.148249E+00
7 0.633417E+03 0.500000E+00
S 3
1 0.228102E+03 0.155255E+00
2 0.882880E+02 0.343450E+00
3 0.357500E+02 0.500000E+00
S 1
1 0.145706E+02 1.0000000
S 1
1 0.565799E+01 1.0000000
S 1
1 0.225543E+01 1.0000000
S 1
1 0.549472E+00 1.0000000
S 1
1 0.191260E+00 1.0000000
S 1
1 0.62241E-01 1.0000000
P 4
1 0.734431E+04 0.570346E-03
2 0.112989E+04 0.113972E-01
3 0.268065E+03 0.987339E-01
4 0.862217E+02 0.500000E+00
P 3
1 0.319790E+02 0.149576E+00
2 0.130083E+02 0.343388E+00
3 0.547663E+01 0.500000E+00
P 1
1 0.230897E+01 1.0000000
P 1
1 0.846008E+00 1.0000000
P 1
1 0.316591E+00 1.0000000
P 1
1 0.107157E+00 1.0000000
P 1
1 0.33970E-01 1.0000000
D 1
1 0.1039500000E+03 1.0000000
D 1
1 0.2310000000E+01 1.0000000
D 1
1 0.5200000000E+00 1.0000000
D 1
1 0.10191E+00 1.0000000
F 1
1 0.3240000000E+02 1.0000000
F 1
1 0.7200000000E+00 1.0000000
F 1
1 0.13588E+00 1.0000000
ARGON
S 7
1 0.726592E+08 0.106168E-05
2 0.290637E+07 0.477748E-04
3 0.232509E+06 0.848119E-03
4 0.348444E+05 0.690711E-02
5 0.793034E+04 0.358636E-01
6 0.224569E+04 0.147854E+00
7 0.732218E+03 0.500000E+00
S 3
1 0.263770E+03 0.150570E+00
2 0.102195E+03 0.335335E+00
3 0.415255E+02 0.500000E+00
S 1
1 0.172018E+02 1.0000000
S 1
1 0.659673E+01 1.0000000
S 1
1 0.264773E+01 1.0000000
S 1
1 0.661927E+00 1.0000000
S 1
1 0.229008E+00 1.0000000
S 1
1 0.74110E-01 1.0000000
P 4
1 0.843481E+04 0.566320E-03
2 0.129766E+04 0.113249E-01
3 0.307863E+03 0.984058E-01
4 0.990961E+02 0.500000E+00
P 3
1 0.368369E+02 0.148108E+00
2 0.150266E+02 0.343026E+00
3 0.636619E+01 0.500000E+00
P 1
1 0.271095E+01 1.0000000
P 1
1 0.101824E+01 1.0000000
P 1
1 0.382742E+00 1.0000000
P 1
1 0.129456E+00 1.0000000
P 1
1 0.41010E-01 1.0000000
D 1
1 0.1134000000E+03 1.0000000
D 1
1 0.2520000000E+01 1.0000000
D 1
1 0.5700000000E+00 1.0000000
D 1
1 0.12300E+00 1.0000000
F 1
1 0.3510000000E+02 1.0000000
F 1
1 0.7800000000E+00 1.0000000
F 1
1 0.16400E+00 1.0000000

771
data/basis/aug-pcj-2_2006
View File

@ -1,771 +0,0 @@
HYDROGEN
S 4
1 0.235696E+05 0.783660E-04
2 0.942782E+03 0.352323E-02
3 0.754226E+02 0.623968E-01
4 0.113499E+02 0.500000E+00
S 1
1 0.259926E+01 1.0000000
S 1
1 0.735130E+00 1.0000000
S 1
1 0.231669E+00 1.0000000
S 1
1 0.741474E-01 1.0000000
S 1
1 0.223340E-01 1.0000000
P 1
1 0.960000E+01 1.0000000
P 1
1 0.160000E+01 1.0000000
P 1
1 0.450000E+00 1.0000000
P 1
1 0.670010E-01 1.0000000
D 1
1 0.750000E+01 1.0000000
D 1
1 0.125000E+01 1.0000000
D 1
1 0.893340E-01 1.0000000
HELIUM
S 4
1 0.693030E+05 0.797878E-04
2 0.277212E+04 0.358776E-02
3 0.221770E+03 0.633266E-01
4 0.333745E+02 0.500000E+00
S 1
1 0.761142E+01 1.0000000
S 1
1 0.210890E+01 1.0000000
S 1
1 0.628777E+00 1.0000000
S 1
1 0.184688E+00 1.0000000
S 1
1 0.512300E-01 1.0000000
P 1
1 0.144000E+02 1.0000000
P 1
1 0.240000E+01 1.0000000
P 1
1 0.680000E+00 1.0000000
P 1
1 0.153700E+00 1.0000000
D 1
1 0.108000E+02 1.0000000
D 1
1 0.180000E+01 1.0000000
D 1
1 0.204900E+00 1.0000000
BORON
S 6
1 0.163139E+07 0.398080E-05
2 0.652555E+05 0.179031E-03
3 0.522044E+04 0.317083E-02
4 0.783187E+03 0.257039E-01
5 0.178312E+03 0.130477E+00
6 0.504687E+02 0.500000E+00
S 1
1 0.162854E+02 1.0000000
S 1
1 0.568847E+01 1.0000000
S 1
1 0.204949E+01 1.0000000
S 1
1 0.514726E+00 1.0000000
S 1
1 0.215561E+00 1.0000000
S 1
1 0.774565E-01 1.0000000
S 1
1 0.259700E-01 1.0000000
P 3
1 0.141765E+03 0.387501E-02
2 0.218100E+02 0.678525E-01
3 0.489298E+01 0.500000E+00
P 1
1 0.139763E+01 1.0000000
P 1
1 0.477473E+00 1.0000000
P 1
1 0.164193E+00 1.0000000
P 1
1 0.540038E-01 1.0000000
P 1
1 0.166700E-01 1.0000000
D 1
1 0.105000E+02 1.0000000
D 1
1 0.105000E+01 1.0000000
D 1
1 0.350000E+00 1.0000000
D 1
1 0.500100E-01 1.0000000
F 1
1 0.435000E+01 1.0000000
F 1
1 0.870000E+00 1.0000000
F 1
1 0.666800E-01 1.0000000
CARBON
S 6
1 0.245534E+07 0.394790E-05
2 0.982137E+05 0.177539E-03
3 0.785710E+04 0.314502E-02
4 0.117865E+04 0.255010E-01
5 0.268325E+03 0.129690E+00
6 0.759483E+02 0.500000E+00
S 1
1 0.245586E+02 1.0000000
S 1
1 0.862118E+01 1.0000000
S 1
1 0.312784E+01 1.0000000
S 1
1 0.822020E+00 1.0000000
S 1
1 0.330170E+00 1.0000000
S 1
1 0.114628E+00 1.0000000
S 1
1 0.372170E-01 1.0000000
P 3
1 0.219536E+03 0.377021E-02
2 0.337748E+02 0.671471E-01
3 0.767659E+01 0.500000E+00
P 1
1 0.223567E+01 1.0000000
P 1
1 0.764466E+00 1.0000000
P 1
1 0.262325E+00 1.0000000
P 1
1 0.846377E-01 1.0000000
P 1
1 0.264490E-01 1.0000000
D 1
1 0.140000E+02 1.0000000
D 1
1 0.140000E+01 1.0000000
D 1
1 0.450000E+00 1.0000000
D 1
1 0.793480E-01 1.0000000
F 1
1 0.475000E+01 1.0000000
F 1
1 0.950000E+00 1.0000000
F 1
1 0.105800E+00 1.0000000
NITROGEN
S 6
1 0.346918E+07 0.392260E-05
2 0.138767E+06 0.176392E-03
3 0.111014E+05 0.312509E-02
4 0.166525E+04 0.253445E-01
5 0.379083E+03 0.129075E+00
6 0.107300E+03 0.500000E+00
S 1
1 0.347472E+02 1.0000000
S 1
1 0.122494E+02 1.0000000
S 1
1 0.447434E+01 1.0000000
S 1
1 0.124037E+01 1.0000000
S 1
1 0.487426E+00 1.0000000
S 1
1 0.164842E+00 1.0000000
S 1
1 0.521650E-01 1.0000000
P 3
1 0.311572E+03 0.372352E-02
2 0.479342E+02 0.670211E-01
3 0.109994E+02 0.500000E+00
P 1
1 0.324724E+01 1.0000000
P 1
1 0.111138E+01 1.0000000
P 1
1 0.379881E+00 1.0000000
P 1
1 0.120678E+00 1.0000000
P 1
1 0.360230E-01 1.0000000
D 1
1 0.180000E+02 1.0000000
D 1
1 0.180000E+01 1.0000000
D 1
1 0.550000E+00 1.0000000
D 1
1 0.108070E+00 1.0000000
F 1
1 0.510000E+01 1.0000000
F 1
1 0.102000E+01 1.0000000
F 1
1 0.144090E+00 1.0000000
OXYGEN
S 6
1 0.461950E+07 0.390900E-05
2 0.184780E+06 0.175771E-03
3 0.147824E+05 0.311444E-02
4 0.221733E+04 0.252599E-01
5 0.504741E+03 0.128750E+00
6 0.142873E+03 0.500000E+00
S 1
1 0.463005E+02 1.0000000
S 1
1 0.163373E+02 1.0000000
S 1
1 0.598281E+01 1.0000000
S 1
1 0.167180E+01 1.0000000
S 1
1 0.646621E+00 1.0000000
S 1
1 0.216687E+00 1.0000000
S 1
1 0.681410E-01 1.0000000
P 3
1 0.392755E+03 0.375100E-02
2 0.604239E+02 0.676014E-01
3 0.139351E+02 0.500000E+00
P 1
1 0.415313E+01 1.0000000
P 1
1 0.141579E+01 1.0000000
P 1
1 0.475491E+00 1.0000000
P 1
1 0.145292E+00 1.0000000
P 1
1 0.418710E-01 1.0000000
D 1
1 0.220000E+02 1.0000000
D 1
1 0.220000E+01 1.0000000
D 1
1 0.650000E+00 1.0000000
D 1
1 0.125610E+00 1.0000000
F 1
1 0.550000E+01 1.0000000
F 1
1 0.110000E+01 1.0000000
F 1
1 0.167480E+00 1.0000000
FLUORINE
S 6
1 0.597718E+07 0.389500E-05
2 0.239087E+06 0.175137E-03
3 0.191270E+05 0.310345E-02
4 0.286889E+04 0.251740E-01
5 0.653038E+03 0.128413E+00
6 0.184852E+03 0.500000E+00
S 1
1 0.599488E+02 1.0000000
S 1
1 0.211900E+02 1.0000000
S 1
1 0.778456E+01 1.0000000
S 1
1 0.223052E+01 1.0000000
S 1
1 0.854087E+00 1.0000000
S 1
1 0.283365E+00 1.0000000
S 1
1 0.882760E-01 1.0000000
P 3
1 0.504656E+03 0.371375E-02
2 0.776394E+02 0.674012E-01
3 0.179653E+02 0.500000E+00
P 1
1 0.540046E+01 1.0000000
P 1
1 0.184226E+01 1.0000000
P 1
1 0.615322E+00 1.0000000
P 1
1 0.184888E+00 1.0000000
P 1
1 0.523760E-01 1.0000000
D 1
1 0.280000E+02 1.0000000
D 1
1 0.280000E+01 1.0000000
D 1
1 0.800000E+00 1.0000000
D 1
1 0.157130E+00 1.0000000
F 1
1 0.600000E+01 1.0000000
F 1
1 0.120000E+01 1.0000000
F 1
1 0.209510E+00 1.0000000
NEON
S 6
1 0.746237E+07 0.388760E-05
2 0.298495E+06 0.174778E-03
3 0.238796E+05 0.309727E-02
4 0.358170E+04 0.251246E-01
5 0.815274E+03 0.128222E+00
6 0.230775E+03 0.500000E+00
S 1
1 0.748837E+02 1.0000000
S 1
1 0.265176E+02 1.0000000
S 1
1 0.976916E+01 1.0000000
S 1
1 0.283050E+01 1.0000000
S 1
1 0.107398E+01 1.0000000
S 1
1 0.354000E+00 1.0000000
S 1
1 0.109500E+00 1.0000000
P 3
1 0.631190E+03 0.369057E-02
2 0.971062E+02 0.672949E-01
3 0.225433E+02 0.500000E+00
P 1
1 0.681727E+01 1.0000000
P 1
1 0.232630E+01 1.0000000
P 1
1 0.774247E+00 1.0000000
P 1
1 0.230256E+00 1.0000000
P 1
1 0.646200E-01 1.0000000
D 1
1 0.300000E+02 1.0000000
D 1
1 0.300000E+01 1.0000000
D 1
1 0.850000E+00 1.0000000
D 1
1 0.193900E+00 1.0000000
F 1
1 0.650000E+01 1.0000000
F 1
1 0.130000E+01 1.0000000
F 1
1 0.258500E+00 1.0000000
ALUMINUM
S 8
1 0.311689E+08 0.666700E-06
2 0.124676E+07 0.300112E-04
3 0.997406E+05 0.532473E-03
4 0.149488E+05 0.432573E-02
5 0.340254E+04 0.222085E-01
6 0.963526E+03 0.883383E-01
7 0.314045E+03 0.267041E+00
8 0.112883E+03 0.500000E+00
S 8
1 0.124676E+07 -0.127000E-07
2 0.997406E+05 -0.163300E-06
3 0.149488E+05 0.216860E-05
4 0.340254E+04 0.867532E-04
5 0.963526E+03 0.136185E-02
6 0.314045E+03 0.142337E-01
7 0.112883E+03 0.104979E+00
8 0.434736E+02 0.500000E+00
S 1
1 0.172917E+02 1.0000000
S 1
1 0.616220E+01 1.0000000
S 1
1 0.252257E+01 1.0000000
S 1
1 0.968742E+00 1.0000000
S 1
1 0.192507E+00 1.0000000
S 1
1 0.678131E-01 1.0000000
S 1
1 0.223100E-01 1.0000000
P 6
1 0.376812E+04 0.845621E-04
2 0.579711E+03 0.168217E-02
3 0.137542E+03 0.143157E-01
4 0.440670E+02 0.710567E-01
5 0.161481E+02 0.234637E+00
6 0.648883E+01 0.500000E+00
P 1
1 0.266323E+01 1.0000000
P 1
1 0.107925E+01 1.0000000
P 1
1 0.397715E+00 1.0000000
P 1
1 0.134753E+00 1.0000000
P 1
1 0.421854E-01 1.0000000
P 1
1 0.124300E-01 1.0000000
D 1
1 0.661500E+02 1.0000000
D 1
1 0.147000E+01 1.0000000
D 1
1 0.330000E+00 1.0000000
D 1
1 0.372900E-01 1.0000000
F 1
1 0.216000E+02 1.0000000
F 1
1 0.480000E+00 1.0000000
F 1
1 0.497200E-01 1.0000000
SILICON
S 8
1 0.375113E+08 0.665600E-06
2 0.150045E+07 0.299338E-04
3 0.120036E+06 0.531729E-03
4 0.179906E+05 0.431242E-02
5 0.409483E+04 0.222020E-01
6 0.115961E+04 0.880782E-01
7 0.378002E+03 0.268305E+00
8 0.135934E+03 0.500000E+00
S 8
1 0.150045E+07 -0.240000E-08
2 0.120036E+06 -0.205900E-06
3 0.179906E+05 0.444010E-05
4 0.409483E+04 0.769946E-04
5 0.115961E+04 0.141260E-02
6 0.378002E+03 0.137681E-01
7 0.135934E+03 0.105388E+00
8 0.524107E+02 0.500000E+00
S 1
1 0.209268E+02 1.0000000
S 1
1 0.771301E+01 1.0000000
S 1
1 0.316043E+01 1.0000000
S 1
1 0.123483E+01 1.0000000
S 1
1 0.267752E+00 1.0000000
S 1
1 0.940670E-01 1.0000000
S 1
1 0.308780E-01 1.0000000
P 6
1 0.440132E+04 0.840913E-04
2 0.677127E+03 0.167428E-02
3 0.160671E+03 0.142764E-01
4 0.515846E+02 0.708159E-01
5 0.189478E+02 0.234765E+00
6 0.761629E+01 0.500000E+00
P 1
1 0.313171E+01 1.0000000
P 1
1 0.127035E+01 1.0000000
P 1
1 0.433319E+00 1.0000000
P 1
1 0.160882E+00 1.0000000
P 1
1 0.548828E-01 1.0000000
P 1
1 0.175270E-01 1.0000000
D 1
1 0.756000E+02 1.0000000
D 1
1 0.168000E+01 1.0000000
D 1
1 0.380000E+00 1.0000000
D 1
1 0.525800E-01 1.0000000
F 1
1 0.243000E+02 1.0000000
F 1
1 0.540000E+00 1.0000000
F 1
1 0.701070E-01 1.0000000
PHOSPHORUS
S 8
1 0.455262E+08 0.669000E-06
2 0.182105E+07 0.300362E-04
3 0.145684E+06 0.534828E-03
4 0.218357E+05 0.432217E-02
5 0.496987E+04 0.223754E-01
6 0.140734E+04 0.882412E-01
7 0.458776E+03 0.272398E+00
8 0.165076E+03 0.500000E+00
S 8
1 0.182105E+07 -0.144000E-07
2 0.145684E+06 0.331800E-06
3 0.218357E+05 -0.838350E-05
4 0.496987E+04 -0.581730E-04
5 0.140734E+04 -0.152070E-02
6 0.458776E+03 -0.130409E-01
7 0.165076E+03 -0.106912E+00
8 0.637443E+02 -0.500000E+00
S 1
1 0.255982E+02 1.0000000
S 1
1 0.993071E+01 1.0000000
S 1
1 0.396858E+01 1.0000000
S 1
1 0.155647E+01 1.0000000
S 1
1 0.354039E+00 1.0000000
S 1
1 0.123939E+00 1.0000000
S 1
1 0.405480E-01 1.0000000
P 6
1 0.537048E+04 0.796561E-04
2 0.826228E+03 0.158858E-02
3 0.196023E+03 0.136533E-01
4 0.629511E+02 0.684730E-01
5 0.232219E+02 0.229796E+00
6 0.938850E+01 0.500000E+00
P 1
1 0.389968E+01 1.0000000
P 1
1 0.160483E+01 1.0000000
P 1
1 0.560532E+00 1.0000000
P 1
1 0.211746E+00 1.0000000
P 1
1 0.734856E-01 1.0000000
P 1
1 0.238480E-01 1.0000000
D 1
1 0.850500E+02 1.0000000
D 1
1 0.189000E+01 1.0000000
D 1
1 0.430000E+00 1.0000000
D 1
1 0.715430E-01 1.0000000
F 1
1 0.270000E+02 1.0000000
F 1
1 0.600000E+00 1.0000000
F 1
1 0.953900E-01 1.0000000
SULFUR
S 8
1 0.537596E+08 0.669600E-06
2 0.215038E+07 0.300363E-04
3 0.172031E+06 0.535604E-03
4 0.257828E+05 0.432032E-02
5 0.586816E+04 0.224345E-01
6 0.166173E+04 0.881910E-01
7 0.541749E+03 0.274367E+00
8 0.195015E+03 0.500000E+00
S 8
1 0.215038E+07 0.241000E-07
2 0.172031E+06 -0.378900E-06
3 0.257828E+05 0.105114E-04
4 0.586816E+04 0.488852E-04
5 0.166173E+04 0.157237E-02
6 0.541749E+03 0.126239E-01
7 0.195015E+03 0.107458E+00
8 0.753959E+02 0.500000E+00
S 1
1 0.304065E+02 1.0000000
S 1
1 0.121210E+02 1.0000000
S 1
1 0.477769E+01 1.0000000
S 1
1 0.189064E+01 1.0000000
S 1
1 0.446857E+00 1.0000000
S 1
1 0.156208E+00 1.0000000
S 1
1 0.510370E-01 1.0000000
P 6
1 0.629281E+04 0.776826E-04
2 0.968124E+03 0.155082E-02
3 0.229696E+03 0.133796E-01
4 0.738332E+02 0.674034E-01
5 0.273117E+02 0.227742E+00
6 0.110740E+02 0.500000E+00
P 1
1 0.463067E+01 1.0000000
P 1
1 0.192993E+01 1.0000000
P 1
1 0.687828E+00 1.0000000
P 1
1 0.256627E+00 1.0000000
P 1
1 0.872507E-01 1.0000000
P 1
1 0.277760E-01 1.0000000
D 1
1 0.945000E+02 1.0000000
D 1
1 0.210000E+01 1.0000000
D 1
1 0.480000E+00 1.0000000
D 1
1 0.833270E-01 1.0000000
F 1
1 0.297000E+02 1.0000000
F 1
1 0.660000E+00 1.0000000
F 1
1 0.111100E+00 1.0000000
CHLORINE
S 8
1 0.628606E+08 0.670500E-06
2 0.251442E+07 0.300458E-04
3 0.201154E+06 0.536482E-03
4 0.301463E+05 0.431973E-02
5 0.686097E+04 0.224976E-01
6 0.194281E+04 0.881739E-01
7 0.633417E+03 0.276296E+00
8 0.228102E+03 0.500000E+00
S 8
1 0.251442E+07 0.329000E-07
2 0.201154E+06 -0.417300E-06
3 0.301463E+05 0.124370E-04
4 0.686097E+04 0.407578E-04
5 0.194281E+04 0.161905E-02
6 0.633417E+03 0.122526E-01
7 0.228102E+03 0.107943E+00
8 0.882880E+02 0.500000E+00
S 1
1 0.357500E+02 1.0000000
S 1
1 0.145706E+02 1.0000000
S 1
1 0.565799E+01 1.0000000
S 1
1 0.225543E+01 1.0000000
S 1
1 0.549472E+00 1.0000000
S 1
1 0.191260E+00 1.0000000
S 1
1 0.622410E-01 1.0000000
P 6
1 0.734431E+04 0.755284E-04
2 0.112989E+04 0.150930E-02
3 0.268065E+03 0.130750E-01
4 0.862217E+02 0.662130E-01
5 0.319790E+02 0.225353E+00
6 0.130083E+02 0.500000E+00
P 1
1 0.547663E+01 1.0000000
P 1
1 0.230897E+01 1.0000000
P 1
1 0.846008E+00 1.0000000
P 1
1 0.316591E+00 1.0000000
P 1
1 0.107157E+00 1.0000000
P 1
1 0.339700E-01 1.0000000
D 1
1 0.103950E+03 1.0000000
D 1
1 0.231000E+01 1.0000000
D 1
1 0.520000E+00 1.0000000
D 1
1 0.101910E+00 1.0000000
F 1
1 0.324000E+02 1.0000000
F 1
1 0.720000E+00 1.0000000
F 1
1 0.135880E+00 1.0000000
ARGON
S 8
1 0.726592E+08 0.672100E-06
2 0.290637E+07 0.300575E-04
3 0.232509E+06 0.537184E-03
4 0.348444E+05 0.431882E-02
5 0.793034E+04 0.225462E-01
6 0.224569E+04 0.881390E-01
7 0.732218E+03 0.277855E+00
8 0.263770E+03 0.500000E+00
S 8
1 0.290637E+07 0.437000E-07
2 0.232509E+06 -0.347200E-06
3 0.348444E+05 0.147648E-04
4 0.793034E+04 0.384854E-04
5 0.224569E+04 0.167112E-02
6 0.732218E+03 0.119979E-01
7 0.263770E+03 0.108355E+00
8 0.102195E+03 0.500000E+00
S 1
1 0.415255E+02 1.0000000
S 1
1 0.172018E+02 1.0000000
S 1
1 0.659673E+01 1.0000000
S 1
1 0.264773E+01 1.0000000
S 1
1 0.661927E+00 1.0000000
S 1
1 0.229008E+00 1.0000000
S 1
1 0.741100E-01 1.0000000
P 6
1 0.843481E+04 0.741291E-04
2 0.129766E+04 0.148237E-02
3 0.307863E+03 0.128805E-01
4 0.990961E+02 0.654456E-01
5 0.368369E+02 0.223926E+00
6 0.150266E+02 0.500000E+00
P 1
1 0.636619E+01 1.0000000
P 1
1 0.271095E+01 1.0000000
P 1
1 0.101824E+01 1.0000000
P 1
1 0.382742E+00 1.0000000
P 1
1 0.129456E+00 1.0000000
P 1
1 0.410100E-01 1.0000000
D 1
1 0.113400E+03 1.0000000
D 1
1 0.252000E+01 1.0000000
D 1
1 0.570000E+00 1.0000000
D 1
1 0.123000E+00 1.0000000
F 1
1 0.351000E+02 1.0000000
F 1
1 0.780000E+00 1.0000000
F 1
1 0.164000E+00 1.0000000

997
data/basis/aug-pcj-3
View File

@ -1,997 +0,0 @@
HYDROGEN
S 4
1 0.242090E+06 0.768609E-04
2 0.968361E+04 0.345608E-02
3 0.774689E+03 0.613091E-01
4 0.116159E+03 0.500000E+00
S 3
1 0.264490E+02 0.355828E-01
2 0.750149E+01 0.147911E+00
3 0.245685E+01 0.500000E+00
S 1
1 0.887743E+00 1.0000000
S 1
1 0.340847E+00 1.0000000
S 1
1 0.134773E+00 1.0000000
S 1
1 0.522633E-01 1.0000000
S 1
1 0.18800E-01 1.0000000
P 1
1 0.3900000000E+02 1.0000000
P 1
1 0.6500000000E+01 1.0000000
P 1
1 0.1550000000E+01 1.0000000
P 1
1 0.5500000000E+00 1.0000000
P 1
1 0.2000000000E+00 1.0000000
P 1
1 0.56399E-01 1.0000000
D 1
1 0.1170000000E+02 1.0000000
D 1
1 0.1950000000E+01 1.0000000
D 1
1 0.6500000000E+00 1.0000000
D 1
1 0.75199E-01 1.0000000
F 1
1 0.2200000000E+01 1.0000000
F 1
1 0.93999E-01 1.0000000
HELIUM
S 4
1 0.677320E+06 0.770385E-04
2 0.270928E+05 0.346312E-02
3 0.216742E+04 0.614330E-01
4 0.324988E+03 0.500000E+00
S 3
1 0.739935E+02 0.384266E-01
2 0.209754E+02 0.156176E+00
3 0.684520E+01 0.500000E+00
S 1
1 0.243945E+01 1.0000000
S 1
1 0.902506E+00 1.0000000
S 1
1 0.333134E+00 1.0000000
S 1
1 0.124133E+00 1.0000000
S 1
1 0.43040E-01 1.0000000
P 1
1 0.6420000000E+02 1.0000000
P 1
1 0.1070000000E+02 1.0000000
P 1
1 0.2550000000E+01 1.0000000
P 1
1 0.9000000000E+00 1.0000000
P 1
1 0.3300000000E+00 1.0000000
P 1
1 0.12910E+00 1.0000000
D 1
1 0.1920000000E+02 1.0000000
D 1
1 0.3200000000E+01 1.0000000
D 1
1 0.1070000000E+01 1.0000000
D 1
1 0.17220E+00 1.0000000
F 1
1 0.3200000000E+01 1.0000000
F 1
1 0.21520E+00 1.0000000
BORON
S 6
1 0.179421E+08 0.349767E-05
2 0.717685E+06 0.157599E-03
3 0.574148E+05 0.279912E-02
4 0.860153E+04 0.228320E-01
5 0.195779E+04 0.119146E+00
6 0.554611E+03 0.500000E+00
S 3
1 0.181051E+03 0.613105E-01
2 0.654909E+02 0.193322E+00
3 0.255994E+02 0.500000E+00
S 1
1 0.105323E+02 1.0000000
S 1
1 0.444648E+01 1.0000000
S 1
1 0.188320E+01 1.0000000
S 1
1 0.698312E+00 1.0000000
S 1
1 0.343100E+00 1.0000000
S 1
1 0.142760E+00 1.0000000
S 1
1 0.581574E-01 1.0000000
S 1
1 0.21910E-01 1.0000000
P 3
1 0.585723E+03 0.297808E-02
2 0.901112E+02 0.577255E-01
3 0.211653E+02 0.500000E+00
P 2
1 0.656183E+01 0.181727E+00
2 0.256465E+01 0.500000E+00
P 1
1 0.105104E+01 1.0000000
P 1
1 0.451929E+00 1.0000000
P 1
1 0.194682E+00 1.0000000
P 1
1 0.832120E-01 1.0000000
P 1
1 0.332973E-01 1.0000000
P 1
1 0.12340E-01 1.0000000
D 1
1 0.2200000000E+02 1.0000000
D 1
1 0.4000000000E+01 1.0000000
D 1
1 0.1050000000E+01 1.0000000
D 1
1 0.4000000000E+00 1.0000000
D 1
1 0.1500000000E+00 1.0000000
D 1
1 0.37010E-01 1.0000000
F 1
1 0.4200000000E+01 1.0000000
F 1
1 0.1200000000E+01 1.0000000
F 1
1 0.5200000000E+00 1.0000000
F 1
1 0.49350E-01 1.0000000
G 1
1 0.1300000000E+01 1.0000000
G 1
1 0.61680E-01 1.0000000
CARBON
S 6
1 0.272316E+08 0.350765E-05
2 0.108927E+07 0.157395E-03
3 0.871412E+05 0.279604E-02
4 0.130520E+05 0.228130E-01
5 0.297061E+04 0.119059E+00
6 0.841460E+03 0.500000E+00
S 3
1 0.274589E+03 0.597224E-01
2 0.992150E+02 0.188522E+00
3 0.386940E+02 0.500000E+00
S 1
1 0.159109E+02 1.0000000
S 1
1 0.676677E+01 1.0000000
S 1
1 0.289837E+01 1.0000000
S 1
1 0.112459E+01 1.0000000
S 1
1 0.514464E+00 1.0000000
S 1
1 0.211760E+00 1.0000000
S 1
1 0.850172E-01 1.0000000
S 1
1 0.31605E-01 1.0000000
P 3
1 0.963557E+03 0.290970E-02
2 0.148240E+03 0.568714E-01
3 0.349117E+02 0.500000E+00
P 2
1 0.108936E+02 0.167216E+00
2 0.419336E+01 0.500000E+00
P 1
1 0.171343E+01 1.0000000
P 1
1 0.735662E+00 1.0000000
P 1
1 0.316374E+00 1.0000000
P 1
1 0.132416E+00 1.0000000
P 1
1 0.519006E-01 1.0000000
P 1
1 0.18873E-01 1.0000000
D 1
1 0.2860000000E+02 1.0000000
D 1
1 0.5200000000E+01 1.0000000
D 1
1 0.1350000000E+01 1.0000000
D 1
1 0.5200000000E+00 1.0000000
D 1
1 0.2000000000E+00 1.0000000
D 1
1 0.56619E-01 1.0000000
F 1
1 0.5250000000E+01 1.0000000
F 1
1 0.1500000000E+01 1.0000000
F 1
1 0.6500000000E+00 1.0000000
F 1
1 0.75492E-01 1.0000000
G 1
1 0.1400000000E+01 1.0000000
G 1
1 0.94365E-01 1.0000000
NITROGEN
S 6
1 0.389206E+08 0.349953E-05
2 0.155682E+07 0.157184E-03
3 0.124546E+06 0.279199E-02
4 0.186556E+05 0.227828E-01
5 0.424506E+04 0.118957E+00
6 0.120210E+04 0.500000E+00
S 3
1 0.392142E+03 0.585517E-01
2 0.141580E+03 0.185001E+00
3 0.551359E+02 0.500000E+00
S 1
1 0.226432E+02 1.0000000
S 1
1 0.965655E+01 1.0000000
S 1
1 0.416854E+01 1.0000000
S 1
1 0.166780E+01 1.0000000
S 1
1 0.745736E+00 1.0000000
S 1
1 0.305157E+00 1.0000000
S 1
1 0.120888E+00 1.0000000
S 1
1 0.44444E-01 1.0000000
P 3
1 0.141886E+04 0.287321E-02
2 0.218287E+03 0.565511E-01
3 0.514884E+02 0.500000E+00
P 2
1 0.161303E+02 0.158774E+00
2 0.613074E+01 0.500000E+00
P 1
1 0.250523E+01 1.0000000
P 1
1 0.107298E+01 1.0000000
P 1
1 0.458381E+00 1.0000000
P 1
1 0.189481E+00 1.0000000
P 1
1 0.733589E-01 1.0000000
P 1
1 0.26388E-01 1.0000000
D 1
1 0.3300000000E+02 1.0000000
D 1
1 0.6000000000E+01 1.0000000
D 1
1 0.1650000000E+01 1.0000000
D 1
1 0.6500000000E+00 1.0000000
D 1
1 0.2500000000E+00 1.0000000
D 1
1 0.79164E-01 1.0000000
F 1
1 0.6300000000E+01 1.0000000
F 1
1 0.1800000000E+01 1.0000000
F 1
1 0.7700000000E+00 1.0000000
F 1
1 0.10555E+00 1.0000000
G 1
1 0.1500000000E+01 1.0000000
G 1
1 0.13194E+00 1.0000000
OXYGEN
S 6
1 0.512593E+08 0.349915E-05
2 0.205037E+07 0.157242E-03
3 0.164030E+06 0.279339E-02
4 0.245674E+05 0.227950E-01
5 0.559105E+04 0.118987E+00
6 0.158362E+04 0.500000E+00
S 3
1 0.516670E+03 0.583536E-01
2 0.186555E+03 0.184741E+00
3 0.726960E+02 0.500000E+00
S 1
1 0.299924E+02 1.0000000
S 1
1 0.128992E+02 1.0000000
S 1
1 0.561355E+01 1.0000000
S 1
1 0.229864E+01 1.0000000
S 1
1 0.999797E+00 1.0000000
S 1
1 0.407461E+00 1.0000000
S 1
1 0.159225E+00 1.0000000
S 1
1 0.57690E-01 1.0000000
P 3
1 0.176812E+04 0.288614E-02
2 0.272018E+03 0.569650E-01
3 0.642425E+02 0.500000E+00
P 2
1 0.202494E+02 0.156090E+00
2 0.764384E+01 0.500000E+00
P 1
1 0.312320E+01 1.0000000
P 1
1 0.132510E+01 1.0000000
P 1
1 0.555508E+00 1.0000000
P 1
1 0.222286E+00 1.0000000
P 1
1 0.840097E-01 1.0000000
P 1
1 0.29477E-01 1.0000000
D 1
1 0.3850000000E+02 1.0000000
D 1
1 0.7000000000E+01 1.0000000
D 1
1 0.2000000000E+01 1.0000000
D 1
1 0.8000000000E+00 1.0000000
D 1
1 0.3000000000E+00 1.0000000
D 1
1 0.88431E-01 1.0000000
F 1
1 0.7350000000E+01 1.0000000
F 1
1 0.2100000000E+01 1.0000000
F 1
1 0.9000000000E+00 1.0000000
F 1
1 0.11791E+00 1.0000000
G 1
1 0.1600000000E+01 1.0000000
G 1
1 0.14739E+00 1.0000000
FLUORINE
S 6
1 0.673933E+08 0.349838E-05
2 0.269573E+07 0.157152E-03
3 0.215659E+06 0.279161E-02
4 0.322991E+05 0.227817E-01
5 0.735044E+04 0.118935E+00
6 0.208182E+04 0.500000E+00
S 3
1 0.679087E+03 0.577445E-01
2 0.245100E+03 0.183303E+00
3 0.954615E+02 0.500000E+00
S 1
1 0.394224E+02 1.0000000
S 1
1 0.170182E+02 1.0000000
S 1
1 0.745246E+01 1.0000000
S 1
1 0.313290E+01 1.0000000
S 1
1 0.133946E+01 1.0000000
S 1
1 0.542183E+00 1.0000000
S 1
1 0.209037E+00 1.0000000
S 1
1 0.74924E-01 1.0000000
P 3
1 0.228290E+04 0.287146E-02
2 0.351216E+03 0.568044E-01
3 0.829778E+02 0.500000E+00
P 2
1 0.262671E+02 0.153927E+00
2 0.993065E+01 0.500000E+00
P 1
1 0.406700E+01 1.0000000
P 1
1 0.172462E+01 1.0000000
P 1
1 0.719760E+00 1.0000000
P 1
1 0.286244E+00 1.0000000
P 1
1 0.107890E+00 1.0000000
P 1
1 0.37856E-01 1.0000000
D 1
1 0.4620000000E+02 1.0000000
D 1
1 0.8400000000E+01 1.0000000
D 1
1 0.2600000000E+01 1.0000000
D 1
1 0.1000000000E+01 1.0000000
D 1
1 0.3500000000E+00 1.0000000
D 1
1 0.11357E+00 1.0000000
F 1
1 0.9100000000E+01 1.0000000
F 1
1 0.2600000000E+01 1.0000000
F 1
1 0.1050000000E+01 1.0000000
F 1
1 0.15142E+00 1.0000000
G 1
1 0.1700000000E+01 1.0000000
G 1
1 0.18928E+00 1.0000000
NEON
S 6
1 0.845824E+08 0.350068E-05
2 0.338329E+07 0.157151E-03
3 0.270664E+06 0.279145E-02
4 0.405414E+05 0.227788E-01
5 0.922653E+04 0.118914E+00
6 0.261317E+04 0.500000E+00
S 3
1 0.852388E+03 0.573420E-01
2 0.307607E+03 0.182043E+00
3 0.119758E+03 0.500000E+00
S 1
1 0.494369E+02 1.0000000
S 1
1 0.213685E+02 1.0000000
S 1
1 0.939206E+01 1.0000000
S 1
1 0.398322E+01 1.0000000
S 1
1 0.168867E+01 1.0000000
S 1
1 0.680305E+00 1.0000000
S 1
1 0.260241E+00 1.0000000
S 1
1 0.92480E-01 1.0000000
P 3
1 0.288244E+04 0.285888E-02
2 0.443452E+03 0.566836E-01
3 0.104816E+03 0.500000E+00
P 2
1 0.332550E+02 0.151641E+00
2 0.125479E+02 0.500000E+00
P 1
1 0.514211E+01 1.0000000
P 1
1 0.217829E+01 1.0000000
P 1
1 0.906445E+00 1.0000000
P 1
1 0.359944E+00 1.0000000
P 1
1 0.135148E+00 1.0000000
P 1
1 0.47210E-01 1.0000000
D 1
1 0.5500000000E+02 1.0000000
D 1
1 0.1000000000E+02 1.0000000
D 1
1 0.3000000000E+01 1.0000000
D 1
1 0.1150000000E+01 1.0000000
D 1
1 0.4000000000E+00 1.0000000
D 1
1 0.14160E+00 1.0000000
F 1
1 0.9800000000E+01 1.0000000
F 1
1 0.2800000000E+01 1.0000000
F 1
1 0.1150000000E+01 1.0000000
F 1
1 0.18880E+00 1.0000000
G 1
1 0.1800000000E+01 1.0000000
G 1
1 0.23600E+00 1.0000000
ALUMINUM
S 8
1 0.225467E+09 0.306427E-06
2 0.901868E+07 0.137572E-04
3 0.721495E+06 0.244176E-03
4 0.108090E+06 0.199226E-02
5 0.246053E+05 0.104040E-01
6 0.697136E+04 0.438326E-01
7 0.227488E+04 0.158038E+00
8 0.821595E+03 0.500000E+00
S 4
1 0.320775E+03 0.627765E-01
2 0.133150E+03 0.158201E+00
3 0.578165E+02 0.321900E+00
4 0.259536E+02 0.500000E+00
S 1
1 0.118993E+02 1.0000000
S 1
1 0.474985E+01 1.0000000
S 1
1 0.206880E+01 1.0000000
S 1
1 0.877791E+00 1.0000000
S 1
1 0.249508E+00 1.0000000
S 1
1 0.114618E+00 1.0000000
S 1
1 0.481927E-01 1.0000000
S 1
1 0.18690E-01 1.0000000
P 6
1 0.131283E+05 0.377419E-04
2 0.201974E+04 0.770358E-03
3 0.478633E+03 0.700805E-02
4 0.155019E+03 0.390273E-01
5 0.579042E+02 0.166194E+00
6 0.241400E+02 0.500000E+00
P 3
1 0.107894E+02 0.248830E+00
2 0.497298E+01 0.441682E+00
3 0.231607E+01 0.500000E+00
P 1
1 0.107906E+01 1.0000000
P 1
1 0.491590E+00 1.0000000
P 1
1 0.204824E+00 1.0000000
P 1
1 0.792561E-01 1.0000000
P 1
1 0.289276E-01 1.0000000
P 1
1 0.98390E-02 1.0000000
D 1
1 0.8400000000E+02 1.0000000
D 1
1 0.5600000000E+01 1.0000000
D 1
1 0.1470000000E+01 1.0000000
D 1
1 0.4400000000E+00 1.0000000
D 1
1 0.1600000000E+00 1.0000000
D 1
1 0.29520E-01 1.0000000
F 1
1 0.1920000000E+02 1.0000000
F 1
1 0.9600000000E+00 1.0000000
F 1
1 0.3200000000E+00 1.0000000
F 1
1 0.39360E-01 1.0000000
G 1
1 0.5800000000E+00 1.0000000
G 1
1 0.49200E-01 1.0000000
SILICON
S 8
1 0.274202E+09 0.305787E-06
2 0.109681E+08 0.137227E-04
3 0.877445E+06 0.243580E-03
4 0.131448E+06 0.198722E-02
5 0.299289E+05 0.103755E-01
6 0.848016E+04 0.437241E-01
7 0.276723E+04 0.157739E+00
8 0.999396E+03 0.500000E+00
S 4
1 0.390144E+03 0.601970E-01
2 0.161910E+03 0.152652E+00
3 0.703042E+02 0.315376E+00
4 0.315787E+02 0.500000E+00
S 1
1 0.144804E+02 1.0000000
S 1
1 0.583828E+01 1.0000000
S 1
1 0.259465E+01 1.0000000
S 1
1 0.112498E+01 1.0000000
S 1
1 0.353562E+00 1.0000000
S 1
1 0.161600E+00 1.0000000
S 1
1 0.672611E-01 1.0000000
S 1
1 0.26105E-01 1.0000000
P 6
1 0.149703E+05 0.378248E-04
2 0.230312E+04 0.770045E-03
3 0.545845E+03 0.701565E-02
4 0.177054E+03 0.388131E-01
5 0.663775E+02 0.165061E+00
6 0.276011E+02 0.500000E+00
P 3
1 0.123430E+02 0.258713E+00
2 0.568939E+01 0.455503E+00
3 0.264060E+01 0.500000E+00
P 1
1 0.120944E+01 1.0000000
P 1
1 0.520126E+00 1.0000000
P 1
1 0.232558E+00 1.0000000
P 1
1 0.981411E-01 1.0000000
P 1
1 0.383603E-01 1.0000000
P 1
1 0.14560E-01 1.0000000
D 1
1 0.9990000000E+02 1.0000000
D 1
1 0.6660000000E+01 1.0000000
D 1
1 0.1750000000E+01 1.0000000
D 1
1 0.5200000000E+00 1.0000000
D 1
1 0.1900000000E+00 1.0000000
D 1
1 0.43680E-01 1.0000000
F 1
1 0.2300000000E+02 1.0000000
F 1
1 0.1150000000E+01 1.0000000
F 1
1 0.3800000000E+00 1.0000000
F 1
1 0.58240E-01 1.0000000
G 1
1 0.6500000000E+00 1.0000000
G 1
1 0.72800E-01 1.0000000
PHOSPHORUS
S 8
1 0.332403E+09 0.308028E-06
2 0.132961E+08 0.138499E-04
3 0.106369E+07 0.245090E-03
4 0.160001E+06 0.198973E-02
5 0.365133E+05 0.103647E-01
6 0.103592E+05 0.436447E-01
7 0.338283E+04 0.157454E+00
8 0.122229E+04 0.500000E+00
S 4
1 0.477305E+03 0.570592E-01
2 0.198087E+03 0.145717E+00
3 0.859940E+02 0.307068E+00
4 0.386272E+02 0.500000E+00
S 1
1 0.176880E+02 1.0000000
S 1
1 0.725513E+01 1.0000000
S 1
1 0.326989E+01 1.0000000
S 1
1 0.143127E+01 1.0000000
S 1
1 0.470467E+00 1.0000000
S 1
1 0.212895E+00 1.0000000
S 1
1 0.877424E-01 1.0000000
S 1
1 0.33408E-01 1.0000000
P 6
1 0.179542E+05 0.373525E-04
2 0.276218E+04 0.760744E-03
3 0.654784E+03 0.693594E-02
4 0.212581E+03 0.384702E-01
5 0.798946E+02 0.163859E+00
6 0.333660E+02 0.500000E+00
P 3
1 0.149865E+02 0.254367E+00
2 0.696804E+01 0.453157E+00
3 0.328178E+01 0.500000E+00
P 1
1 0.152471E+01 1.0000000
P 1
1 0.669237E+00 1.0000000
P 1
1 0.299291E+00 1.0000000
P 1
1 0.128110E+00 1.0000000
P 1
1 0.509917E-01 1.0000000
P 1
1 0.18800E-01 1.0000000
D 1
1 0.1156500000E+03 1.0000000
D 1
1 0.7710000000E+01 1.0000000
D 1
1 0.2030000000E+01 1.0000000
D 1
1 0.6000000000E+00 1.0000000
D 1
1 0.2200000000E+00 1.0000000
D 1
1 0.56399E-01 1.0000000
F 1
1 0.2680000000E+02 1.0000000
F 1
1 0.1340000000E+01 1.0000000
F 1
1 0.4500000000E+00 1.0000000
F 1
1 0.75199E-01 1.0000000
G 1
1 0.7200000000E+00 1.0000000
G 1
1 0.93999E-01 1.0000000
SULFUR
S 8
1 0.390761E+09 0.307564E-06
2 0.156305E+08 0.138410E-04
3 0.125044E+07 0.245011E-03
4 0.188077E+06 0.198940E-02
5 0.429181E+05 0.103624E-01
6 0.121790E+05 0.436189E-01
7 0.397874E+04 0.157315E+00
8 0.143814E+04 0.500000E+00
S 4
1 0.561672E+03 0.555129E-01
2 0.233113E+03 0.142291E+00
3 0.101218E+03 0.302945E+00
4 0.454926E+02 0.500000E+00
S 1
1 0.208467E+02 1.0000000
S 1
1 0.864916E+01 1.0000000
S 1
1 0.394558E+01 1.0000000
S 1
1 0.174718E+01 1.0000000
S 1
1 0.599527E+00 1.0000000
S 1
1 0.271272E+00 1.0000000
S 1
1 0.110799E+00 1.0000000
S 1
1 0.41837E-01 1.0000000
P 6
1 0.213577E+05 0.366419E-04
2 0.328580E+04 0.746094E-03
3 0.778928E+03 0.681549E-02
4 0.252759E+03 0.379984E-01
5 0.950996E+02 0.162327E+00
6 0.398205E+02 0.500000E+00
P 3
1 0.179253E+02 0.244865E+00
2 0.836991E+01 0.439416E+00
3 0.396547E+01 0.500000E+00
P 1
1 0.185395E+01 1.0000000
P 1
1 0.819709E+00 1.0000000
P 1
1 0.361168E+00 1.0000000
P 1
1 0.150974E+00 1.0000000
P 1
1 0.596196E-01 1.0000000
P 1
1 0.21820E-01 1.0000000
D 1
1 0.1314000000E+03 1.0000000
D 1
1 0.8760000000E+01 1.0000000
D 1
1 0.2300000000E+01 1.0000000
D 1
1 0.6800000000E+00 1.0000000
D 1
1 0.2500000000E+00 1.0000000
D 1
1 0.65461E-01 1.0000000
F 1
1 0.3060000000E+02 1.0000000
F 1
1 0.1530000000E+01 1.0000000
F 1
1 0.5100000000E+00 1.0000000
F 1
1 0.87282E-01 1.0000000
G 1
1 0.7900000000E+00 1.0000000
G 1
1 0.10910E+00 1.0000000
CHLORINE
S 8
1 0.456590E+09 0.305890E-06
2 0.182636E+08 0.137663E-04
3 0.146109E+07 0.243938E-03
4 0.219593E+06 0.198252E-02
5 0.500849E+05 0.103334E-01
6 0.142058E+05 0.435326E-01
7 0.463895E+04 0.157118E+00
8 0.167635E+04 0.500000E+00
S 4
1 0.654515E+03 0.540936E-01
2 0.271526E+03 0.139213E+00
3 0.117867E+03 0.299167E+00
4 0.529838E+02 0.500000E+00
S 1
1 0.242916E+02 1.0000000
S 1
1 0.101841E+02 1.0000000
S 1
1 0.469284E+01 1.0000000
S 1
1 0.209736E+01 1.0000000
S 1
1 0.748674E+00 1.0000000
S 1
1 0.336135E+00 1.0000000
S 1
1 0.135729E+00 1.0000000
S 1
1 0.50711E-01 1.0000000
P 6
1 0.249969E+05 0.361271E-04
2 0.384568E+04 0.736113E-03
3 0.911226E+03 0.673840E-02
4 0.295641E+03 0.376820E-01
5 0.111403E+03 0.161201E+00
6 0.467674E+02 0.500000E+00
P 3
1 0.211061E+02 0.239886E+00
2 0.990577E+01 0.433956E+00
3 0.473468E+01 0.500000E+00
P 1
1 0.223643E+01 1.0000000
P 1
1 0.100711E+01 1.0000000
P 1
1 0.443689E+00 1.0000000
P 1
1 0.184880E+00 1.0000000
P 1
1 0.732679E-01 1.0000000
P 1
1 0.26904E-01 1.0000000
D 1
1 0.1471500000E+03 1.0000000
D 1
1 0.9810000000E+01 1.0000000
D 1
1 0.2580000000E+01 1.0000000
D 1
1 0.7600000000E+00 1.0000000
D 1
1 0.2800000000E+00 1.0000000
D 1
1 0.80711E-01 1.0000000
F 1
1 0.3440000000E+02 1.0000000
F 1
1 0.1720000000E+01 1.0000000
F 1
1 0.5700000000E+00 1.0000000
F 1
1 0.10761E+00 1.0000000
G 1
1 0.8600000000E+00 1.0000000
G 1
1 0.13452E+00 1.0000000
ARGON
S 8
1 0.531924E+09 0.302814E-06
2 0.212770E+08 0.135757E-04
3 0.170216E+07 0.241046E-03
4 0.254909E+06 0.196793E-02
5 0.580115E+05 0.102818E-01
6 0.164313E+05 0.433808E-01
7 0.536050E+04 0.156794E+00
8 0.193540E+04 0.500000E+00
S 4
1 0.755086E+03 0.528827E-01
2 0.313082E+03 0.136543E+00
3 0.135883E+03 0.295805E+00
4 0.610919E+02 0.500000E+00
S 1
1 0.280236E+02 1.0000000
S 1
1 0.118596E+02 1.0000000
S 1
1 0.551166E+01 1.0000000
S 1
1 0.248217E+01 1.0000000
S 1
1 0.917608E+00 1.0000000
S 1
1 0.407031E+00 1.0000000
S 1
1 0.162384E+00 1.0000000
S 1
1 0.59990E-01 1.0000000
P 6
1 0.287006E+05 0.357258E-04
2 0.441547E+04 0.727737E-03
3 0.104630E+04 0.666768E-02
4 0.339536E+03 0.373385E-01
5 0.128103E+03 0.160005E+00
6 0.538230E+02 0.500000E+00
P 3
1 0.243068E+02 0.240710E+00
2 0.114402E+02 0.436957E+00
3 0.551320E+01 0.500000E+00
P 1
1 0.263306E+01 1.0000000
P 1
1 0.121091E+01 1.0000000
P 1
1 0.534114E+00 1.0000000
P 1
1 0.223141E+00 1.0000000
P 1
1 0.887920E-01 1.0000000
P 1
1 0.32730E-01 1.0000000
D 1
1 0.1629000000E+03 1.0000000
D 1
1 0.1086000000E+02 1.0000000
D 1
1 0.2860000000E+01 1.0000000
D 1
1 0.8400000000E+00 1.0000000
D 1
1 0.3100000000E+00 1.0000000
D 1
1 0.98190E-01 1.0000000
F 1
1 0.3820000000E+02 1.0000000
F 1
1 0.1910000000E+01 1.0000000
F 1
1 0.6300000000E+00 1.0000000
F 1
1 0.13090E+00 1.0000000
G 1
1 0.9300000000E+00 1.0000000
G 1
1 0.16360E+00 1.0000000

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data/basis/aug-pcj-3_2006
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1285
data/basis/aug-pcj-4
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1403
data/basis/aug-pcj-4_2006
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955
data/basis/aug-pcs-2
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@ -1,955 +0,0 @@
HYDROGEN
S 4
1 0.754226E+02 0.406941E-02
2 0.113499E+02 0.322324E-01
3 0.259926E+01 0.150651E+00
4 0.735130E+00 0.500000E+00
S 1
1 0.231669E+00 1.0000000
S 1
1 0.741474E-01 1.0000000
S 1
1 0.223340E-01 1.0000000
P 2
1 0.960000E+01 0.181540E-01
2 0.160000E+01 0.500000E+00
P 1
1 0.450000E+00 1.0000000
P 1
1 0.670010E-01 1.0000000
D 1
1 0.125000E+01 1.0000000
D 1
1 0.893340E-01 1.0000000
HELIUM
S 4
1 0.221770E+03 0.495966E-02
2 0.333745E+02 0.376144E-01
3 0.761142E+01 0.173411E+00
4 0.210890E+01 0.500000E+00
S 1
1 0.628777E+00 1.0000000
S 1
1 0.184688E+00 1.0000000
S 1
1 0.512300E-01 1.0000000
P 2
1 0.144000E+02 0.333690E-01
2 0.240000E+01 0.500000E+00
P 1
1 0.680000E+00 1.0000000
P 1
1 0.153700E+00 1.0000000
D 1
1 0.180000E+01 1.0000000
D 1
1 0.204900E+00 1.0000000
LITHIUM
S 7
1 0.150248E+04 0.901357E-03
2 0.225509E+03 0.691064E-02
3 0.513747E+02 0.353577E-01
4 0.145466E+02 0.128246E+00
5 0.466451E+01 0.341816E+00
6 0.160082E+01 0.500000E+00
7 0.552624E+00 0.317712E+00
S 7
1 0.225509E+03 0.541931E-04
2 0.513747E+02 -0.237791E-03
3 0.145466E+02 0.521624E-03
4 0.466451E+01 -0.148187E-01
5 0.160082E+01 -0.231905E-01
6 0.552624E+00 -0.160225E+00
7 0.103657E+00 0.500000E+00
S 1
1 0.474424E-01 1.0000000
S 1
1 0.197901E-01 1.0000000
S 1
1 0.762000E-02 1.0000000
P 3
1 0.344500E+02 0.469969E-02
2 0.530000E+01 0.561545E-01
3 0.115000E+01 0.500000E+00
P 1
1 0.290000E+00 1.0000000
P 1
1 0.900000E-01 1.0000000
P 1
1 0.228600E-01 1.0000000
D 1
1 0.260000E+00 1.0000000
D 1
1 0.304800E-01 1.0000000
BERYLLIUM
S 7
1 0.306728E+04 0.752690E-03
2 0.460236E+03 0.574493E-02
3 0.104801E+03 0.298212E-01
4 0.296575E+02 0.109807E+00
5 0.953653E+01 0.308887E+00
6 0.331058E+01 0.500000E+00
7 0.118043E+01 0.338212E+00
S 7
1 0.460236E+03 0.279935E-04
2 0.104801E+03 -0.211426E-03
3 0.296575E+02 -0.664327E-03
4 0.953653E+01 -0.186001E-01
5 0.331058E+01 -0.548039E-01
6 0.118043E+01 -0.205404E+00
7 0.268707E+00 0.500000E+00
S 1
1 0.117739E+00 1.0000000
S 1
1 0.446849E-01 1.0000000
S 1
1 0.157600E-01 1.0000000
P 3
1 0.535600E+02 0.476797E-02
2 0.824000E+01 0.792703E-01
3 0.179000E+01 0.500000E+00
P 1
1 0.450000E+00 1.0000000
P 1
1 0.140000E+00 1.0000000
P 1
1 0.472800E-01 1.0000000
D 1
1 0.390000E+00 1.0000000
D 1
1 0.630400E-01 1.0000000
BORON
S 7
1 0.522044E+04 0.674977E-03
2 0.783187E+03 0.516589E-02
3 0.178312E+03 0.268123E-01
4 0.504687E+02 0.100588E+00
5 0.162854E+02 0.287163E+00
6 0.568847E+01 0.500000E+00
7 0.204949E+01 0.356843E+00
S 7
1 0.783187E+03 0.242725E-04
2 0.178312E+03 -0.210222E-03
3 0.504687E+02 -0.825682E-03
4 0.162854E+02 -0.201183E-01
5 0.568847E+01 -0.644182E-01
6 0.204949E+01 -0.230294E+00
7 0.514726E+00 0.500000E+00
S 1
1 0.215561E+00 1.0000000
S 1
1 0.774565E-01 1.0000000
S 1
1 0.259700E-01 1.0000000
P 4
1 0.141765E+03 0.101585E-02
2 0.218100E+02 0.214222E-01
3 0.489298E+01 0.143108E+00
4 0.139763E+01 0.500000E+00
P 1
1 0.477473E+00 1.0000000
P 1
1 0.164193E+00 1.0000000
P 1
1 0.540038E-01 1.0000000
P 1
1 0.166700E-01 1.0000000
D 1
1 0.105000E+01 1.0000000
D 1
1 0.350000E+00 1.0000000
D 1
1 0.500100E-01 1.0000000
F 1
1 0.870000E+00 1.0000000
F 1
1 0.666800E-01 1.0000000
CARBON
S 7
1 0.785710E+04 0.642223E-03
2 0.117865E+04 0.493018E-02
3 0.268325E+03 0.255246E-01
4 0.759483E+02 0.969662E-01
5 0.245586E+02 0.278279E+00
6 0.862118E+01 0.500000E+00
7 0.312784E+01 0.369563E+00
S 7
1 0.117865E+04 0.220880E-04
2 0.268325E+03 -0.202720E-03
3 0.759483E+02 -0.889512E-03
4 0.245586E+02 -0.199457E-01
5 0.862118E+01 -0.690043E-01
6 0.312784E+01 -0.230090E+00
7 0.822020E+00 0.500000E+00
S 1
1 0.330170E+00 1.0000000
S 1
1 0.114628E+00 1.0000000
S 1
1 0.372170E-01 1.0000000
P 4
1 0.219536E+03 0.971271E-03
2 0.337748E+02 0.202494E-01
3 0.767659E+01 0.138773E+00
4 0.223567E+01 0.500000E+00
P 1
1 0.764466E+00 1.0000000
P 1
1 0.262325E+00 1.0000000
P 1
1 0.846377E-01 1.0000000
P 1
1 0.264490E-01 1.0000000
D 1
1 0.140000E+01 1.0000000
D 1
1 0.450000E+00 1.0000000
D 1
1 0.793480E-01 1.0000000
F 1
1 0.950000E+00 1.0000000
F 1
1 0.105800E+00 1.0000000
NITROGEN
S 7
1 0.111014E+05 0.618632E-03
2 0.166525E+04 0.475787E-02
3 0.379083E+03 0.246049E-01
4 0.107300E+03 0.942768E-01
5 0.347472E+02 0.272580E+00
6 0.122494E+02 0.500000E+00
7 0.447434E+01 0.387367E+00
S 7
1 0.166525E+04 0.224875E-04
2 0.379083E+03 -0.213811E-03
3 0.107300E+03 -0.102034E-02
4 0.347472E+02 -0.213431E-01
5 0.122494E+02 -0.791865E-01
6 0.447434E+01 -0.251876E+00
7 0.124037E+01 0.500000E+00
S 1
1 0.487426E+00 1.0000000
S 1
1 0.164842E+00 1.0000000
S 1
1 0.521650E-01 1.0000000
P 4
1 0.311572E+03 0.950298E-03
2 0.479342E+02 0.195715E-01
3 0.109994E+02 0.135528E+00
4 0.324724E+01 0.500000E+00
P 1
1 0.111138E+01 1.0000000
P 1
1 0.379881E+00 1.0000000
P 1
1 0.120678E+00 1.0000000
P 1
1 0.360230E-01 1.0000000
D 1
1 0.180000E+01 1.0000000
D 1
1 0.550000E+00 1.0000000
D 1
1 0.108070E+00 1.0000000
F 1
1 0.102000E+01 1.0000000
F 1
1 0.144090E+00 1.0000000
OXYGEN
S 7
1 0.147824E+05 0.607282E-03
2 0.221733E+04 0.467273E-02
3 0.504741E+03 0.241672E-01
4 0.142873E+03 0.929122E-01
5 0.463005E+02 0.270386E+00
6 0.163373E+02 0.500000E+00
7 0.598281E+01 0.392630E+00
S 7
1 0.221733E+04 0.904080E-05
2 0.504741E+03 -0.170992E-03
3 0.142873E+03 -0.136132E-02
4 0.463005E+02 -0.192022E-01
5 0.163373E+02 -0.817923E-01
6 0.598281E+01 -0.233115E+00
7 0.167180E+01 0.500000E+00
S 1
1 0.646621E+00 1.0000000
S 1
1 0.216687E+00 1.0000000
S 1
1 0.681410E-01 1.0000000
P 4
1 0.392755E+03 0.983308E-03
2 0.604239E+02 0.199046E-01
3 0.139351E+02 0.137896E+00
4 0.415313E+01 0.500000E+00
P 1
1 0.141579E+01 1.0000000
P 1
1 0.475491E+00 1.0000000
P 1
1 0.145292E+00 1.0000000
P 1
1 0.418710E-01 1.0000000
D 1
1 0.220000E+01 1.0000000
D 1
1 0.650000E+00 1.0000000
D 1
1 0.125610E+00 1.0000000
F 1
1 0.110000E+01 1.0000000
F 1
1 0.167480E+00 1.0000000
FLUORINE
S 7
1 0.191270E+05 0.595016E-03
2 0.286889E+04 0.457972E-02
3 0.653038E+03 0.236979E-01
4 0.184852E+03 0.913931E-01
5 0.599488E+02 0.267821E+00
6 0.211900E+02 0.500000E+00
7 0.778456E+01 0.403853E+00
S 6
1 0.653038E+03 -0.152102E-03
2 0.184852E+03 -0.168434E-02
3 0.599488E+02 -0.189190E-01
4 0.211900E+02 -0.892036E-01
5 0.778456E+01 -0.238934E+00
6 0.223052E+01 0.500000E+00
S 1
1 0.854087E+00 1.0000000
S 1
1 0.283365E+00 1.0000000
S 1
1 0.882760E-01 1.0000000
P 4
1 0.504656E+03 0.985024E-03
2 0.776394E+02 0.197639E-01
3 0.179653E+02 0.138615E+00
4 0.540046E+01 0.500000E+00
P 1
1 0.184226E+01 1.0000000
P 1
1 0.615322E+00 1.0000000
P 1
1 0.184888E+00 1.0000000
P 1
1 0.523760E-01 1.0000000
D 1
1 0.280000E+01 1.0000000
D 1
1 0.800000E+00 1.0000000
D 1
1 0.157130E+00 1.0000000
F 1
1 0.120000E+01 1.0000000
F 1
1 0.209510E+00 1.0000000
NEON
S 7
1 0.238796E+05 0.590019E-03
2 0.358170E+04 0.454220E-02
3 0.815274E+03 0.235077E-01
4 0.230775E+03 0.908294E-01
5 0.748837E+02 0.267163E+00
6 0.265176E+02 0.500000E+00
7 0.976916E+01 0.409662E+00
S 7
1 0.358170E+04 -0.744150E-05
2 0.815274E+03 -0.132273E-03
3 0.230775E+03 -0.194768E-02
4 0.748837E+02 -0.182530E-01
5 0.265176E+02 -0.937715E-01
6 0.976916E+01 -0.234896E+00
7 0.283050E+01 0.500000E+00
S 1
1 0.107398E+01 1.0000000
S 1
1 0.354000E+00 1.0000000
S 1
1 0.109500E+00 1.0000000
P 4
1 0.631190E+03 0.984246E-03
2 0.971062E+02 0.195960E-01
3 0.225433E+02 0.138509E+00
4 0.681727E+01 0.500000E+00
P 1
1 0.232630E+01 1.0000000
P 1
1 0.774247E+00 1.0000000
P 1
1 0.230256E+00 1.0000000
P 1
1 0.646200E-01 1.0000000
D 1
1 0.300000E+01 1.0000000
D 1
1 0.850000E+00 1.0000000
D 1
1 0.193900E+00 1.0000000
F 1
1 0.130000E+01 1.0000000
F 1
1 0.258500E+00 1.0000000
SODIUM
S 9
1 0.644739E+05 0.230178E-03
2 0.966748E+04 0.179207E-02
3 0.220077E+04 0.927443E-02
4 0.623256E+03 0.381707E-01
5 0.203120E+03 0.123693E+00
6 0.729438E+02 0.314243E+00
7 0.280255E+02 0.500000E+00
8 0.110550E+02 0.358015E+00
9 0.354896E+01 0.480044E-01
S 9
1 0.966748E+04 -0.309780E-05
2 0.220077E+04 0.176885E-04
3 0.623256E+03 0.281267E-04
4 0.203120E+03 0.166608E-02
5 0.729438E+02 0.894300E-02
6 0.280255E+02 0.457422E-01
7 0.110550E+02 0.815451E-01
8 0.354896E+01 -0.171736E+00
9 0.140816E+01 -0.500000E+00
S 9
1 0.220077E+04 0.685030E-05
2 0.623256E+03 0.861772E-04
3 0.203120E+03 0.953744E-03
4 0.729438E+02 0.702381E-02
5 0.280255E+02 0.288650E-01
6 0.110550E+02 0.648471E-01
7 0.354896E+01 -0.153152E+00
8 0.140816E+01 -0.436417E+00
9 0.511479E+00 -0.500000E+00
S 1
1 0.695344E-01 1.0000000
S 1
1 0.251195E-01 1.0000000
S 1
1 0.846300E-02 1.0000000
P 5
1 0.149843E+04 0.279891E-03
2 0.230527E+03 0.523172E-02
3 0.542009E+02 0.446012E-01
4 0.174015E+02 0.174601E+00
5 0.631522E+01 0.500000E+00
P 1
1 0.240844E+01 1.0000000
P 1
1 0.902490E+00 1.0000000
P 1
1 0.314501E+00 1.0000000
P 1
1 0.121000E+00 1.0000000
P 1
1 0.390000E-01 1.0000000
P 1
1 0.130000E-01 1.0000000
D 1
1 0.240000E+00 1.0000000
D 1
1 0.338500E-01 1.0000000
MAGNESIUM
S 9
1 0.810166E+05 0.217832E-03
2 0.121433E+05 0.169620E-02
3 0.276375E+04 0.879091E-02
4 0.782577E+03 0.362272E-01
5 0.255029E+03 0.118319E+00
6 0.916225E+02 0.304244E+00
7 0.352449E+02 0.500000E+00
8 0.139598E+02 0.379867E+00
9 0.474215E+01 0.588890E-01
S 9
1 0.121433E+05 -0.217030E-05
2 0.276375E+04 0.155207E-04
3 0.782577E+03 0.591224E-04
4 0.255029E+03 0.161497E-02
5 0.916225E+02 0.962052E-02
6 0.352449E+02 0.474339E-01
7 0.139598E+02 0.939937E-01
8 0.474215E+01 -0.141704E+00
9 0.192836E+01 -0.500000E+00
S 9
1 0.276375E+04 0.664740E-05
2 0.782577E+03 0.839931E-04
3 0.255029E+03 0.936362E-03
4 0.916225E+02 0.695952E-02
5 0.352449E+02 0.297588E-01
6 0.139598E+02 0.701892E-01
7 0.474215E+01 -0.121068E+00
8 0.192836E+01 -0.471298E+00
9 0.724242E+00 -0.500000E+00
S 1
1 0.123530E+00 1.0000000
S 1
1 0.430322E-01 1.0000000
S 1
1 0.140100E-01 1.0000000
P 5
1 0.200883E+04 0.257503E-03
2 0.309051E+03 0.482067E-02
3 0.728942E+02 0.415711E-01
4 0.234937E+02 0.170318E+00
5 0.856186E+01 0.500000E+00
P 1
1 0.330675E+01 1.0000000
P 1
1 0.126937E+01 1.0000000
P 1
1 0.461062E+00 1.0000000
P 1
1 0.177000E+00 1.0000000
P 1
1 0.570000E-01 1.0000000
P 1
1 0.190000E-01 1.0000000
D 1
1 0.300000E+00 1.0000000
D 1
1 0.560500E-01 1.0000000
ALUMINUM
S 9
1 0.997406E+05 0.208021E-03
2 0.149488E+05 0.161928E-02
3 0.340254E+04 0.840014E-02
4 0.963526E+03 0.346440E-01
5 0.314045E+03 0.113877E+00
6 0.112883E+03 0.295876E+00
7 0.434736E+02 0.500000E+00
8 0.172917E+02 0.399983E+00
9 0.616220E+01 0.697180E-01
S 9
1 0.149488E+05 -0.181490E-05
2 0.340254E+04 0.141366E-04
3 0.963526E+03 0.645715E-04
4 0.314045E+03 0.152778E-02
5 0.112883E+03 0.941284E-02
6 0.434736E+02 0.470079E-01
7 0.172917E+02 0.983329E-01
8 0.616220E+01 -0.106044E+00
9 0.252257E+01 -0.500000E+00
S 9
1 0.340254E+04 0.712620E-05
2 0.963526E+03 0.901101E-04
3 0.314045E+03 0.101070E-02
4 0.112883E+03 0.755483E-02
5 0.434736E+02 0.333111E-01
6 0.172917E+02 0.809502E-01
7 0.616220E+01 -0.101393E+00
8 0.252257E+01 -0.500000E+00
9 0.968742E+00 -0.447602E+00
S 1
1 0.192507E+00 1.0000000
S 1
1 0.678131E-01 1.0000000
S 1
1 0.223100E-01 1.0000000
P 6
1 0.376812E+04 -0.195405E-04
2 0.579711E+03 0.317316E-03
3 0.137542E+03 -0.188309E-02
4 0.440670E+02 0.208458E-01
5 0.161481E+02 0.106091E-01
6 0.648883E+01 0.500000E+00
P 6
1 0.579711E+03 -0.555188E-03
2 0.137542E+03 -0.114134E-02
3 0.440670E+02 -0.299171E-01
4 0.161481E+02 -0.500559E-01
5 0.648883E+01 -0.500000E+00
6 0.266323E+01 -0.123451E+00
P 1
1 0.107925E+01 1.0000000
P 1
1 0.397715E+00 1.0000000
P 1
1 0.134753E+00 1.0000000
P 1
1 0.421854E-01 1.0000000
P 1
1 0.124300E-01 1.0000000
D 1
1 0.147000E+01 1.0000000
D 1
1 0.330000E+00 1.0000000
D 1
1 0.372900E-01 1.0000000
F 1
1 0.480000E+00 1.0000000
F 1
1 0.497200E-01 1.0000000
SILICON
S 9
1 0.120036E+06 0.201079E-03
2 0.179906E+05 0.156484E-02
3 0.409483E+04 0.812463E-02
4 0.115961E+04 0.335240E-01
5 0.378002E+03 0.110731E+00
6 0.135934E+03 0.289892E+00
7 0.524107E+02 0.500000E+00
8 0.209268E+02 0.415712E+00
9 0.771301E+01 0.792337E-01
S 9
1 0.179906E+05 -0.156040E-05
2 0.409483E+04 0.132890E-04
3 0.115961E+04 0.699323E-04
4 0.378002E+03 0.148302E-02
5 0.135934E+03 0.938236E-02
6 0.524107E+02 0.472549E-01
7 0.209268E+02 0.102703E+00
8 0.771301E+01 -0.842933E-01
9 0.316043E+01 -0.500000E+00
S 9
1 0.409483E+04 0.705100E-05
2 0.115961E+04 0.892464E-04
3 0.378002E+03 0.100618E-02
4 0.135934E+03 0.754783E-02
5 0.524107E+02 0.341019E-01
6 0.209268E+02 0.846792E-01
7 0.771301E+01 -0.820800E-01
8 0.316043E+01 -0.500000E+00
9 0.123483E+01 -0.404420E+00
S 1
1 0.267752E+00 1.0000000
S 1
1 0.940670E-01 1.0000000
S 1
1 0.308780E-01 1.0000000
P 6
1 0.440132E+04 -0.779286E-04
2 0.677127E+03 -0.855123E-03
3 0.160671E+03 -0.112309E-01
4 0.515846E+02 -0.224553E-01
5 0.189478E+02 -0.693974E-01
6 0.761629E+01 0.500000E+00
P 6
1 0.677127E+03 -0.317915E-03
2 0.160671E+03 -0.100461E-02
3 0.515846E+02 -0.215075E-01
4 0.189478E+02 -0.711949E-01
5 0.761629E+01 -0.500000E+00
6 0.313171E+01 -0.314224E+00
P 1
1 0.127035E+01 1.0000000
P 1
1 0.433319E+00 1.0000000
P 1
1 0.160882E+00 1.0000000
P 1
1 0.548828E-01 1.0000000
P 1
1 0.175270E-01 1.0000000
D 1
1 0.168000E+01 1.0000000
D 1
1 0.380000E+00 1.0000000
D 1
1 0.525800E-01 1.0000000
F 1
1 0.540000E+00 1.0000000
F 1
1 0.701070E-01 1.0000000
PHOSPHORUS
S 9
1 0.145684E+06 0.191444E-03
2 0.218357E+05 0.148940E-02
3 0.496987E+04 0.774149E-02
4 0.140734E+04 0.319786E-01
5 0.458776E+03 0.106314E+00
6 0.165076E+03 0.281316E+00
7 0.637443E+02 0.500000E+00
8 0.255982E+02 0.439493E+00
9 0.993071E+01 0.963156E-01
S 9
1 0.218357E+05 0.111870E-05
2 0.496987E+04 -0.116112E-04
3 0.140734E+04 -0.769199E-04
4 0.458776E+03 -0.137039E-02
5 0.165076E+03 -0.910981E-02
6 0.637443E+02 -0.458545E-01
7 0.255982E+02 -0.107244E+00
8 0.993071E+01 0.535411E-01
9 0.396858E+01 0.500000E+00
S 9
1 0.496987E+04 -0.701610E-05
2 0.140734E+04 -0.891459E-04
3 0.458776E+03 -0.100858E-02
4 0.165076E+03 -0.763517E-02
5 0.637443E+02 -0.354022E-01
6 0.255982E+02 -0.914472E-01
7 0.993071E+01 0.544950E-01
8 0.396858E+01 0.500000E+00
9 0.155647E+01 0.329157E+00
S 1
1 0.354039E+00 1.0000000
S 1
1 0.123939E+00 1.0000000
S 1
1 0.405480E-01 1.0000000
P 6
1 0.537048E+04 -0.111868E-03
2 0.826228E+03 -0.154193E-02
3 0.196023E+03 -0.168501E-01
4 0.629511E+02 -0.496087E-01
5 0.232219E+02 -0.129538E+00
6 0.938850E+01 0.500000E+00
P 6
1 0.826228E+03 -0.241791E-03
2 0.196023E+03 -0.927218E-03
3 0.629511E+02 -0.185004E-01
4 0.232219E+02 -0.743580E-01
5 0.938850E+01 -0.500000E+00
6 0.389968E+01 -0.392576E+00
P 1
1 0.160483E+01 1.0000000
P 1
1 0.560532E+00 1.0000000
P 1
1 0.211746E+00 1.0000000
P 1
1 0.734856E-01 1.0000000
P 1
1 0.238480E-01 1.0000000
D 1
1 0.189000E+01 1.0000000
D 1
1 0.430000E+00 1.0000000
D 1
1 0.715430E-01 1.0000000
F 1
1 0.600000E+00 1.0000000
F 1
1 0.953900E-01 1.0000000
SULFUR
S 9
1 0.172031E+06 0.185619E-03
2 0.257828E+05 0.144386E-02
3 0.586816E+04 0.751032E-02
4 0.166173E+04 0.310398E-01
5 0.541749E+03 0.103632E+00
6 0.195015E+03 0.276107E+00
7 0.753959E+02 0.500000E+00
8 0.304065E+02 0.455450E+00
9 0.121210E+02 0.109368E+00
S 8
1 0.586816E+04 -0.106481E-04
2 0.166173E+04 -0.826710E-04
3 0.541749E+03 -0.131404E-02
4 0.195015E+03 -0.903122E-02
5 0.753959E+02 -0.454547E-01
6 0.304065E+02 -0.110873E+00
7 0.121210E+02 0.376122E-01
8 0.477769E+01 0.500000E+00
S 9
1 0.586816E+04 -0.706280E-05
2 0.166173E+04 -0.898458E-04
3 0.541749E+03 -0.102052E-02
4 0.195015E+03 -0.775326E-02
5 0.753959E+02 -0.366534E-01
6 0.304065E+02 -0.965131E-01
7 0.121210E+02 0.394512E-01
8 0.477769E+01 0.500000E+00
9 0.189064E+01 0.273580E+00
S 1
1 0.446857E+00 1.0000000
S 1
1 0.156208E+00 1.0000000
S 1
1 0.510370E-01 1.0000000
P 6
1 0.629281E+04 0.182965E-03
2 0.968124E+03 0.290294E-02
3 0.229696E+03 0.285030E-01
4 0.738332E+02 0.100709E+00
5 0.273117E+02 0.252699E+00
6 0.110740E+02 -0.500000E+00
P 6
1 0.968124E+03 -0.177108E-03
2 0.229696E+03 -0.855858E-03
3 0.738332E+02 -0.164472E-01
4 0.273117E+02 -0.781210E-01
5 0.110740E+02 -0.500000E+00
6 0.463067E+01 -0.472645E+00
P 1
1 0.192993E+01 1.0000000
P 1
1 0.687828E+00 1.0000000
P 1
1 0.256627E+00 1.0000000
P 1
1 0.872507E-01 1.0000000
P 1
1 0.277760E-01 1.0000000
D 1
1 0.210000E+01 1.0000000
D 1
1 0.480000E+00 1.0000000
D 1
1 0.833270E-01 1.0000000
F 1
1 0.660000E+00 1.0000000
F 1
1 0.111100E+00 1.0000000
CHLORINE
S 9
1 0.201154E+06 0.180460E-03
2 0.301463E+05 0.140353E-02
3 0.686097E+04 0.730591E-02
4 0.194281E+04 0.302110E-01
5 0.633417E+03 0.101252E+00
6 0.228102E+03 0.271457E+00
7 0.882880E+02 0.500000E+00
8 0.357500E+02 0.470550E+00
9 0.145706E+02 0.123127E+00
S 8
1 0.686097E+04 0.941350E-05
2 0.194281E+04 0.939655E-04
3 0.633417E+03 0.125637E-02
4 0.228102E+03 0.909668E-02
5 0.882880E+02 0.450903E-01
6 0.357500E+02 0.115554E+00
7 0.145706E+02 -0.257069E-01
8 0.565799E+01 -0.500000E+00
S 9
1 0.686097E+04 0.741280E-05
2 0.194281E+04 0.944689E-04
3 0.633417E+03 0.107671E-02
4 0.228102E+03 0.820189E-02
5 0.882880E+02 0.394185E-01
6 0.357500E+02 0.105145E+00
7 0.145706E+02 -0.268453E-01
8 0.565799E+01 -0.500000E+00
9 0.225543E+01 -0.173770E+00
S 1
1 0.549472E+00 1.0000000
S 1
1 0.191260E+00 1.0000000
S 1
1 0.622410E-01 1.0000000
P 6
1 0.734431E+04 0.260986E-03
2 0.112989E+04 0.441423E-02
3 0.268065E+03 0.414276E-01
4 0.862217E+02 0.158496E+00
5 0.319790E+02 0.394734E+00
6 0.130083E+02 -0.500000E+00
P 6
1 0.112989E+04 -0.129607E-03
2 0.268065E+03 -0.763201E-03
3 0.862217E+02 -0.143060E-01
4 0.319790E+02 -0.758995E-01
5 0.130083E+02 -0.475811E+00
6 0.547663E+01 -0.500000E+00
P 1
1 0.230897E+01 1.0000000
P 1
1 0.846008E+00 1.0000000
P 1
1 0.316591E+00 1.0000000
P 1
1 0.107157E+00 1.0000000
P 1
1 0.339700E-01 1.0000000
D 1
1 0.231000E+01 1.0000000
D 1
1 0.520000E+00 1.0000000
D 1
1 0.101910E+00 1.0000000
F 1
1 0.720000E+00 1.0000000
F 1
1 0.135880E+00 1.0000000
ARGON
S 9
1 0.232509E+06 0.176253E-03
2 0.348444E+05 0.137058E-02
3 0.793034E+04 0.713824E-02
4 0.224569E+04 0.295287E-01
5 0.732218E+03 0.992843E-01
6 0.263770E+03 0.267608E+00
7 0.102195E+03 0.500000E+00
8 0.415255E+02 0.483815E+00
9 0.172018E+02 0.136182E+00
S 8
1 0.793034E+04 0.807240E-05
2 0.224569E+04 0.109914E-03
3 0.732218E+03 0.120473E-02
4 0.263770E+03 0.931026E-02
5 0.102195E+03 0.449257E-01
6 0.415255E+02 0.121198E+00
7 0.172018E+02 -0.176850E-01
8 0.659673E+01 -0.500000E+00
S 9
1 0.793034E+04 0.885250E-05
2 0.224569E+04 0.112359E-03
3 0.732218E+03 0.128596E-02
4 0.263770E+03 0.979058E-02
5 0.102195E+03 0.476512E-01
6 0.415255E+02 0.126905E+00
7 0.172018E+02 -0.173836E-01
8 0.659673E+01 -0.500000E+00
9 0.264773E+01 0.817056E-01
S 1
1 0.661927E+00 1.0000000
S 1
1 0.229008E+00 1.0000000
S 1
1 0.741100E-01 1.0000000
P 6
1 0.843481E+04 0.312243E-03
2 0.129766E+04 0.564509E-02
3 0.307863E+03 0.503859E-01
4 0.990961E+02 0.208129E+00
5 0.368369E+02 0.500000E+00
6 0.150266E+02 -0.364782E+00
P 6
1 0.129766E+04 -0.692065E-04
2 0.307863E+03 -0.644476E-03
3 0.990961E+02 -0.112628E-01
4 0.368369E+02 -0.720194E-01
5 0.150266E+02 -0.432779E+00
6 0.636619E+01 -0.500000E+00
P 1
1 0.271095E+01 1.0000000
P 1
1 0.101824E+01 1.0000000
P 1
1 0.382742E+00 1.0000000
P 1
1 0.129456E+00 1.0000000
P 1
1 0.410100E-01 1.0000000
D 1
1 0.252000E+01 1.0000000
D 1
1 0.570000E+00 1.0000000
D 1
1 0.123000E+00 1.0000000
F 1
1 0.780000E+00 1.0000000
F 1
1 0.164000E+00 1.0000000

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