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Lukas Krupcik 2024-07-25 10:27:17 +02:00
parent 55079d07d1
commit eb1ea94130
3287 changed files with 3573394 additions and 23 deletions
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29
b/Boost/Boost-1.72.0-intel-2021b-Python-3.9.6.eb Normal file
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# IT4Innovations 2024
# BS
name = 'Boost'
version = '1.72.0'
versionsuffix = '-Python-%(pyver)s'
homepage = 'http://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['c66e88d5786f2ca4dbebb14e06b566fb642a1a6947ad8cc9091f9f445134143f']
dependencies = [
('bzip2', '1.0.8'),
('zlib', '1.2.11'),
('Python', '3.9.6'),
]
configopts = '--without-libraries=python'
# also build boost_mpi
boost_mpi = True
moduleclass = 'devel'

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# IT4Innovations 2024
# BS
name = 'Boost'
version = '1.72.0'
homepage = 'http://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['c66e88d5786f2ca4dbebb14e06b566fb642a1a6947ad8cc9091f9f445134143f']
dependencies = [
('bzip2', '1.0.8'),
('zlib', '1.2.11'),
]
configopts = '--without-libraries=python'
# also build boost_mpi
boost_mpi = True
moduleclass = 'devel'

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b/Boost/Boost-1.77.0-intel-2021b-Python-3.9.6.eb Normal file
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# IT4Innovations 2024
# BS
name = 'Boost'
version = '1.77.0'
versionsuffix = '-Python-3.9.6'
homepage = 'https://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'pic': True}
source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['5347464af5b14ac54bb945dc68f1dd7c56f0dad7262816b956138fc53bcc0131']
dependencies = [
('Python', '3.9.6'),
('bzip2', '1.0.8'),
('zlib', '1.2.11'),
('XZ', '5.2.5'),
('ICU', '69.1'),
]
preconfigopts = "sed -i 's/-static//g' tools/build/src/engine/build.sh && "
# fix test_toolset function so it works correctly for intel-linux toolset;
# see also https://github.com/boostorg/build/issues/647
preconfigopts += "sed -i 's/{TOOLSET}/{B2_TOOLSET}/g' tools/build/src/engine/build.sh && "
configopts = '--with-python=$EBROOTPYTHON/bin/python'
# disable MPI, build Boost libraries with tagged layout
boost_mpi = False
tagged_layout = True
moduleclass = 'devel'

2
g/GPAW/GPAW-23.9.1-intel-2022a.eb
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@ -12,7 +12,7 @@ description = """GPAW is a density-functional theory (DFT) Python code based on
atom-centered basis-functions."""
toolchain = {'name': 'intel', 'version': '2022a'}
toolchainopts = {'usempi': True, 'openmp': False}
toolchainopts = {'usempi': True, 'openmp': True}
source_urls = [PYPI_LOWER_SOURCE]
sources = [SOURCELOWER_TAR_GZ]

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l/libxc/libxc-5.1.5-intel-2021b.eb Normal file
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# IT4Innovations 2024
# BS
easyblock = 'CMakeMake'
name = 'libxc'
version = '5.1.5'
homepage = 'https://www.tddft.org/programs/libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'intel', 'version': '2021b'}
source_urls = ['https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
sources = [SOURCE_TAR_GZ]
checksums = ['02e4615a22dc3ec87a23efbd3d9be5bfad2445337140bad1720699571c45c3f9']
builddependencies = [
('CMake', '3.21.1'),
('Perl', '5.34.0'),
]
separate_build_dir = True
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]
parallel = 1
# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
# this is required when RPATH linking is used
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
runtest = 'test'
sanity_check_paths = {
'files': ['bin/xc-info'] +
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
}
moduleclass = 'chem'

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m/MRCC/MRCC-2023-08-intel-2021b.eb
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@ -1,36 +1,45 @@
easyblock = 'ConfigureMake'
#IT4Innovations 2024
#BS
#easyblock = 'MakeCp'
easyblock = 'Tarball'
name = 'MRCC'
version = '2023.08'
homepage = 'https://www.mrcc.hu/'
description = """MRCC is a software package for ab initio calculations of molecular electronic structure."""
description = """MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations developed and maintained by the quantum chemistry research group at the Department of Physical Chemistry and Materials Science, TU Budapest."""
toolchain = {'name': 'intel', 'version': '2021b'}
source_urls = ['https://www.mrcc.hu/downloads/']
sources = ['mrcc-2023-08.tar.gz']
sources = ['mrcc.2023-08-28.tar.gz']
checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d']
dependencies = [
('libfabric', '1.13.2'),
('libxc', '5.1.5'),
]
#files_to_copy = [
# (['*'], 'bin'),
#]
dependencies = []
sanity_check_paths = {
'files': ['bin/mrcc', 'README.md'],
'dirs': ['lib', 'include'],
'files': ['prog/mrcc'],
'dirs': ['prog']
}
#buildcmd = '.%(installdir)s/build.mrcc Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f%(installdir)s/prog/mrcc'
buildcmd = './apps/all/MRCC/2023.08-intel-2021b/ Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc'
#build_cmd = './apps/all/MRCC/2023.08-intel-2021b/bin/build.mrcc Intel -pOMP -pMPI=OpenMPI -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc -j 72'
#build_cmd = './build.mrcc Intel -pOMP -pMPI=OpenMPI -f${SOURCES[0].installdir}/prog/mrcc -j 72'
#build_cmd = '.${INSTALLDIR}/bin/build.mrcc -f${INSTALLDIR}/prog/mrcc'
moduleclass = 'chem'
sanity_check_commands = [
'bin/mrcc --version',
'bin/mrcc <inputfile>'
]
docurls = [
'https://www.mrcc.hu/index.php/getting-started/installation'
]
prebuildopts = 'export LICENSE_SERVER=<your-license-server> && '
postinstallcmds = [
'echo "MRCC installed successfully. Please ensure you have the appropriate license."'
]

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Ce:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 6 4 3
14 12 9 7
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Ce:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
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Ce:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
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0.371100000000
1.000000000000
Ce:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 2
14 14 10 8 3
66920.680999999997 7142.419000000000 1149.227900000000 626.047400000000 137.281300000000 36.643400000000 25.974200000000 11.885900000000 3.028400000000 1.566400000000 0.593700000000 0.263000000000 0.049000000000 0.020700000000
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367.715700000000 109.879800000000 36.021100000000 14.763700000000 7.328100000000 3.944100000000 2.020200000000 0.964900000000 0.327300000000 0.103200000000
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Ce:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 9 6 5 2
16 18 11 10 3
171849.790260000009 25914.633177000000 6052.288902000000 1677.929593700000 558.238070600000 164.614727510000 35.766725375000 24.718526220000 12.178336487000 2.972444475600 1.537297088200 0.665969066750 0.302075863000 0.075509806983 0.039293302267 0.016476592684
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3785.960000000000 1037.031200000000 362.051060000000 126.430250000000 31.945337000000 27.731995000000 12.868416000000 7.442464400000 3.775814900000 20.117639504000 11.746760565000 7.441451934400 1.946656045300 0.897609423280 0.431158795090 0.196448925380 0.067000000000 0.030000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
583.494899810000 172.652732190000 81.034651617000 25.794016903000 19.282413975000 5.868253328600 2.955312267600 1.421877727600 0.598706819540 0.226593524800 0.077067181345
0.000051398933 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001287384902 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.032703213064 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.318176029690 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
147.709558200000 51.341399859000 22.778149203000 11.017851441000 5.637233792800 2.961989133100 1.505995908100 0.716137459960 0.326588769470 0.135557389220
0.002210904315 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.029734959291 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.133847606530 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.298443103780 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.498481845050 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.625044019380 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
9.203420000000 1.789720000000 0.371100000000
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0.386040000000 0.000000000000
0.000000000000 1.000000000000
Ce:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 9 6 5 3 1
16 18 11 10 6 1
171849.790260000009 25914.633177000000 6052.288902000000 1677.929593700000 558.238070600000 164.614727510000 35.766725375000 24.718526220000 12.178336487000 2.972444475600 1.537297088200 0.665969066750 0.302075863000 0.075509806983 0.039293302267 0.016476592684
0.000001390808 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000012502570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000046945772 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000268108145 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000345476736 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002343800851 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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583.494899810000 172.652732190000 81.034651617000 25.794016903000 19.282413975000 5.868253328600 2.955312267600 1.421877727600 0.598706819540 0.226593524800 0.077067181345
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147.709558200000 51.341399859000 22.778149203000 11.017851441000 5.637233792800 2.961989133100 1.505995908100 0.716137459960 0.326588769470 0.135557389220
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1.000000000000
Ce:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
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@ -0,0 +1,521 @@
Dy:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 6 4 3
14 12 9 7
78529.948071999999 11854.699113999999 2717.995025600000 778.142682620000 242.086885000000 48.350673998000 31.843930831000 16.873742242000 4.204614009500 2.129115630700 0.783887538440 0.342452285340 0.059190583219 0.023700815387
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Dy:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 6 4 3 1
14 12 9 7 1
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1.000000000000
Dy:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 1
14 14 10 8 1
78529.743000000002 11854.699000000001 2719.980700000000 772.403600000000 242.032000000000 48.356200000000 31.880600000000 16.860900000000 4.215500000000 2.128700000000 0.788900000000 0.338300000000 0.058100000000 0.023800000000
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1.000000000000
Dy:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 2
14 14 10 8 3
78529.743000000002 11854.699000000001 2719.980700000000 772.403600000000 242.032000000000 48.356200000000 31.880600000000 16.860900000000 4.215500000000 2.128700000000 0.788900000000 0.338300000000 0.058100000000 0.023800000000
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Dy:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
17 18 11 10 3
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Dy:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
17 18 11 10 6 1
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Dy:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
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523
m/MRCC/mrcc_files/2/BASIS/Er Executable file
View File

@ -0,0 +1,523 @@
Er:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 7 4 3
14 13 9 7
89905.087966999999 13532.874008999999 3087.304185100000 870.919883650000 263.426199560000 52.500713895000 37.581382089000 18.912971679000 4.623921449800 2.304193097300 0.858634129990 0.371102628260 0.061662491480 0.024584445323
0.000062781657 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002260541362 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.006708631986 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.010879330861 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
414.602370000000 108.843296260000 31.617029575000 16.756354088000 4.324681192000 12.016230353000 6.005417647500 2.455628340600 1.658635140000 0.680034102850 0.271672361030 0.068570272858 0.026118405217
-0.004862171335 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.015954630848 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.056262592664 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.234059789910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.308213739580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.146059000290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.213615969690 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.177246879800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
442.457285900000 134.202468860000 51.740820342000 21.674727910000 8.656594805200 4.201965292500 1.842560554700 0.539327590710 0.144633666820
0.001447867160 0.000000000000 0.000000000000 0.000000000000
0.011547711137 0.000000000000 0.000000000000 0.000000000000
0.046847287330 0.000000000000 0.000000000000 0.000000000000
0.104082999260 0.000000000000 0.000000000000 0.000000000000
0.288434000290 0.000000000000 0.000000000000 0.000000000000
0.449833000120 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
97.460421254000 37.497554672000 18.142214451000 8.613885162500 3.745282240500 1.495402530500 0.520011677370
0.011457647551 0.000000000000 0.000000000000
0.072156098423 0.000000000000 0.000000000000
0.165965250790 0.000000000000 0.000000000000
0.290627000030 0.000000000000 0.000000000000
0.352410910010 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Er:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 4 3 1
14 13 9 7 1
89905.087966999999 13532.874008999999 3087.304185100000 870.919883650000 263.426199560000 52.500713895000 37.581382089000 18.912971679000 4.623921449800 2.304193097300 0.858634129990 0.371102628260 0.061662491480 0.024584445323
0.000062781657 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000476571040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002260541362 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.006708631986 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.010879330861 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
414.602370000000 108.843296260000 31.617029575000 16.756354088000 4.324681192000 12.016230353000 6.005417647500 2.455628340600 1.658635140000 0.680034102850 0.271672361030 0.068570272858 0.026118405217
-0.004862171335 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.015954630848 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.056262592664 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.234059789910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.308213739580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.146059000290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.213615969690 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.177246879800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
442.457285900000 134.202468860000 51.740820342000 21.674727910000 8.656594805200 4.201965292500 1.842560554700 0.539327590710 0.144633666820
0.001447867160 0.000000000000 0.000000000000 0.000000000000
0.011547711137 0.000000000000 0.000000000000 0.000000000000
0.046847287330 0.000000000000 0.000000000000 0.000000000000
0.104082999260 0.000000000000 0.000000000000 0.000000000000
0.288434000290 0.000000000000 0.000000000000 0.000000000000
0.449833000120 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
97.460421254000 37.497554672000 18.142214451000 8.613885162500 3.745282240500 1.495402530500 0.520011677370
0.011457647551 0.000000000000 0.000000000000
0.072156098423 0.000000000000 0.000000000000
0.165965250790 0.000000000000 0.000000000000
0.290627000030 0.000000000000 0.000000000000
0.352410910010 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.501800000000
1.000000000000
Er:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 8 5 4 1
14 15 10 8 1
89904.835000000006 13532.874000000000 3087.304200000000 870.187600000000 263.426200000000 52.414100000000 37.438700000000 18.930000000000 4.629300000000 2.302800000000 0.864600000000 0.366100000000 0.060500000000 0.024700000000
0.000063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000473000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002254000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.006706000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.010882000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1313.719200000000 317.626340000000 100.720620000000 31.085412000000 16.701242000000 4.454461100000 11.957197000000 6.112867800000 2.370903900000 2.640753600000 1.037036400000 0.444692240000 0.174064370000 0.068583626885 0.026118405217
-0.000850857030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.005633212100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.015928060000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.056267936000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.234055790000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.308219090000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.146063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.213619970000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.177250880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
456.000800000000 138.152300000000 53.204400000000 22.681500000000 8.997100000000 4.429800000000 2.115400000000 0.909200000000 0.311000000000 0.093300000000
0.001418000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.011586000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.046849000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.104083000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288434000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.449833000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
137.957500000000 49.673200000000 22.275400000000 10.212300000000 4.658900000000 2.055100000000 0.840600000000 0.299600000000
0.005218000000 0.000000000000 0.000000000000 0.000000000000
0.048047000000 0.000000000000 0.000000000000 0.000000000000
0.163634000000 0.000000000000 0.000000000000 0.000000000000
0.289483000000 0.000000000000 0.000000000000 0.000000000000
0.353742000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.501800000000
1.000000000000
Er:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 8 5 4 2
14 15 10 8 3
89904.835000000006 13532.874000000000 3087.304200000000 870.187600000000 263.426200000000 52.414100000000 37.438700000000 18.930000000000 4.629300000000 2.302800000000 0.864600000000 0.366100000000 0.060500000000 0.024700000000
0.000063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000473000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002254000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.006706000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.010882000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1313.719200000000 317.626340000000 100.720620000000 31.085412000000 16.701242000000 4.454461100000 11.957197000000 6.112867800000 2.370903900000 2.640753600000 1.037036400000 0.444692240000 0.174064370000 0.068583626885 0.026118405217
-0.000850857030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.005633212100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.015928060000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.056267936000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.234055790000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.308219090000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.146063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.213619970000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.177250880000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
456.000800000000 138.152300000000 53.204400000000 22.681500000000 8.997100000000 4.429800000000 2.115400000000 0.909200000000 0.311000000000 0.093300000000
0.001418000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.011586000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.046849000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.104083000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288434000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.449833000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
137.957500000000 49.673200000000 22.275400000000 10.212300000000 4.658900000000 2.055100000000 0.840600000000 0.299600000000
0.005218000000 0.000000000000 0.000000000000 0.000000000000
0.048047000000 0.000000000000 0.000000000000 0.000000000000
0.163634000000 0.000000000000 0.000000000000 0.000000000000
0.289483000000 0.000000000000 0.000000000000 0.000000000000
0.353742000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
13.283810000000 3.109120000000 0.501840000000
0.202510000000 0.000000000000
0.784350000000 0.000000000000
0.000000000000 1.000000000000
Er:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
105311.479489999998 17892.162412000001 4746.138537300000 1560.114805800000 567.485197060000 204.662740760000 53.398004030000 37.837934803000 19.016099923000 4.605512633600 2.282138860900 0.881372818680 0.383603699990 0.075421242957 0.031687360574 0.011214851535
0.000050820856 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000323945228 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001225839375 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003809758413 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.007212601398 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009913917900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4216.193610000000 1013.427475700000 319.328048770000 115.276988090000 33.036518911000 25.662131458000 14.270399144000 7.393419551600 3.810037762000 23.304446841000 14.267839305000 7.338210181600 1.916613901400 0.917820284080 0.436705920240 0.201033503970 0.067000000000 0.030000000000
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Er:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
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1.000000000000
Er:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
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0
m/MRCC/mrcc_files/2/BASIS/Es Executable file
View File

519
m/MRCC/mrcc_files/2/BASIS/Eu Executable file
View File

@ -0,0 +1,519 @@
Eu:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 6 4 3
14 12 9 7
70059.419949000003 10776.234966000000 2482.490069900000 704.075060820000 216.792601420000 41.471766837000 29.498972710000 15.057310790000 3.772755391000 1.922105117200 0.713132018450 0.309572970750 0.054890137237 0.022706210302
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Eu:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 6 4 3 1
14 12 9 7 1
70059.419949000003 10776.234966000000 2482.490069900000 704.075060820000 216.792601420000 41.471766837000 29.498972710000 15.057310790000 3.772755391000 1.922105117200 0.713132018450 0.309572970750 0.054890137237 0.022706210302
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363.818256430000 105.326398810000 25.605685306000 15.746330058000 3.315546513200 7.389069387800 4.569608591900 1.940501091900 0.900252031130 0.344679254820 0.099026561981 0.027117030486
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388.958430690000 118.254389520000 44.980829930000 22.794111850000 7.711733994500 3.928099966800 1.901871982600 0.830790773080 0.150117573560
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77.583757677000 30.866596970000 15.180664105000 7.291602568400 3.112739454900 1.205959966700 0.405707302260
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0.000000000000 0.000000000000 1.000000000000
0.475200000000
1.000000000000
Eu:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 1
14 14 10 8 1
70059.419999999998 10776.235000000001 2482.490100000000 702.152600000000 216.792600000000 41.495000000000 29.496900000000 15.030900000000 3.777200000000 1.921900000000 0.713100000000 0.309700000000 0.054900000000 0.022700000000
0.000097000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000707000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003362000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.475200000000
1.000000000000
Eu:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 2
14 14 10 8 3
70059.419999999998 10776.235000000001 2482.490100000000 702.152600000000 216.792600000000 41.495000000000 29.496900000000 15.030900000000 3.777200000000 1.921900000000 0.713100000000 0.309700000000 0.054900000000 0.022700000000
0.000097000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
389.084100000000 117.760200000000 44.986900000000 22.859900000000 7.833100000000 4.113400000000 2.099900000000 1.004300000000 0.342200000000 0.105100000000
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11.831450000000 2.680670000000 0.475160000000
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0.000000000000 1.000000000000
Eu:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
171703.526970000006 25966.105556999999 5930.249762800000 1719.568854400000 565.003991300000 191.291773710000 43.504035703000 29.057542821000 15.074759069000 3.790297283900 1.953509985300 0.771156225160 0.344864104120 0.077328979945 0.037255496118 0.015015257737
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11.831450000000 2.680670000000 0.475160000000
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0.000000000000 1.000000000000
Eu:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
171703.526970000006 25966.105556999999 5930.249762800000 1719.568854400000 565.003991300000 191.291773710000 43.504035703000 29.057542821000 15.074759069000 3.790297283900 1.953509985300 0.771156225160 0.344864104120 0.077328979945 0.037255496118 0.015015257737
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0.004340077154 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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2.200000000000
1.000000000000
Eu:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
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4314
m/MRCC/mrcc_files/2/BASIS/F Executable file
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m/MRCC/mrcc_files/2/BASIS/Fe Executable file
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m/MRCC/mrcc_files/2/BASIS/Fl Executable file
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m/MRCC/mrcc_files/2/BASIS/Fm Executable file
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m/MRCC/mrcc_files/2/BASIS/Fr Executable file
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m/MRCC/mrcc_files/2/BASIS/Gd Executable file
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@ -0,0 +1,519 @@
Gd:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 6 4 3
14 12 9 7
70672.988842000006 10580.420123000000 2466.312257800000 713.682367140000 223.695914300000 42.882440855000 30.594960649000 15.796292588000 3.953012287500 2.008347688300 0.747914397570 0.325434262360 0.058171880053 0.023662469351
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405.723561980000 123.053449440000 46.085118127000 20.104383231000 7.825899768200 3.940071432200 1.821586423700 0.590874788530 0.167129763320
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83.081389310000 32.747387574000 16.030306565000 7.579978788400 3.277759312500 1.324258056900 0.469341932790
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Gd:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 6 4 3 1
14 12 9 7 1
70672.988842000006 10580.420123000000 2466.312257800000 713.682367140000 223.695914300000 42.882440855000 30.594960649000 15.796292588000 3.953012287500 2.008347688300 0.747914397570 0.325434262360 0.058171880053 0.023662469351
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83.081389310000 32.747387574000 16.030306565000 7.579978788400 3.277759312500 1.324258056900 0.469341932790
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0.475700000000
1.000000000000
Gd:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 1
14 14 10 8 1
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0.449678000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
128.705200000000 46.564700000000 20.888200000000 9.523300000000 4.347600000000 1.924100000000 0.792600000000 0.285500000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.475700000000
1.000000000000
Gd:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 2
14 14 10 8 3
70672.982000000004 10580.420000000000 2467.219600000000 710.305500000000 223.693400000000 42.884500000000 30.595200000000 15.792300000000 3.959800000000 2.007700000000 0.749400000000 0.324100000000 0.057800000000 0.023700000000
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0.020915000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1547.517682800000 341.043553630000 100.448088110000 25.638724200000 15.897630316000 3.564330864700 8.379335289600 4.756746501800 2.115543770100 1.237824246800 0.578749864250 0.252957152430 0.078345762145 0.028325755449
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406.099400000000 122.420500000000 46.367900000000 20.728900000000 7.977300000000 4.117500000000 2.078300000000 0.988800000000 0.338900000000 0.103700000000
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0.029630000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288270000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
128.705200000000 46.564700000000 20.888200000000 9.523300000000 4.347600000000 1.924100000000 0.792600000000 0.285500000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
12.060950000000 2.740450000000 0.475700000000
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0.000000000000 1.000000000000
Gd:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
171712.825099999987 25910.932887999999 5959.033282600000 1703.598096300000 561.543085350000 196.423179510000 44.755001380000 30.152999875000 16.005582884000 3.902419355700 1.966280117300 0.784913340440 0.350631770370 0.077533598432 0.037070768821 0.014978911812
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0.014480494461 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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3786.646654600000 1039.265827200000 367.631391250000 129.466003110000 35.570767004000 28.900601077000 13.808878459000 7.562457250400 3.749483219400 27.781089000000 12.485307000000 7.717281400000 1.851711533800 0.880999195140 0.406526745400 0.176509163760 0.067000000000 0.030000000000
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0.376215360600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
163.882440000000 59.712183000000 27.508193000000 13.135306000000 6.293165700000 2.927457500000 1.350017500000 1.066633100000 0.522059890000 0.208325990000
0.003994364700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
12.060950000000 2.740450000000 0.475700000000
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0.000000000000 1.000000000000
Gd:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
171712.825099999987 25910.932887999999 5959.033282600000 1703.598096300000 561.543085350000 196.423179510000 44.755001380000 30.152999875000 16.005582884000 3.902419355700 1.966280117300 0.784913340440 0.350631770370 0.077533598432 0.037070768821 0.014978911812
0.000044815159 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000342205673 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001688509736 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.006158505959 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.014480494461 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.019350878526 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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163.882440000000 59.712183000000 27.508193000000 13.135306000000 6.293165700000 2.927457500000 1.350017500000 1.066633100000 0.522059890000 0.208325990000
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2.400000000000
1.000000000000
Gd:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
27725.751458999999 13862.875730000000 3465.718932400000 1732.859466200000 866.429733100000 216.607433300000 108.303716600000 54.151858300000 27.075929200000 13.537964600000 6.768982300000 3.384491100000 1.692245600000 0.846122800000 0.423061400000 0.211530700000 0.105765300000 0.052882700000
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5239
m/MRCC/mrcc_files/2/BASIS/Ge Executable file
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m/MRCC/mrcc_files/2/BASIS/Grid Executable file
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m/MRCC/mrcc_files/2/BASIS/H Executable file
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m/MRCC/mrcc_files/2/BASIS/He Executable file
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m/MRCC/mrcc_files/2/BASIS/Hf Executable file
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m/MRCC/mrcc_files/2/BASIS/Hg Executable file
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m/MRCC/mrcc_files/2/BASIS/Ho Executable file
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@ -0,0 +1,519 @@
Ho:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 6 4 3
14 12 9 7
86373.971969999999 13014.199990999999 2974.241681600000 841.501023970000 258.122299530000 49.797436241000 35.619129432000 18.132831603000 4.438846532100 2.217899701500 0.829107125040 0.357542695070 0.060448304436 0.024325813546
0.000079015833 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000590441536 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002804416553 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008365411043 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.013417454822 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
375.061186090000 99.913165016000 27.864912243000 16.549344888000 3.937038191800 11.888029769000 5.816211319200 2.138031198900 1.521867265500 0.629903964480 0.247073532590 0.038623978525
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
454.177221170000 138.096200720000 52.230007807000 21.837837917000 8.537123822100 4.176349163400 1.853902838200 0.553658418530 0.150207409510
0.001011082531 0.000000000000 0.000000000000 0.000000000000
0.008333831389 0.000000000000 0.000000000000 0.000000000000
0.035618173184 0.000000000000 0.000000000000 0.000000000000
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0.292263700210 0.000000000000 0.000000000000 0.000000000000
0.457168000110 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
108.249929000000 40.685432927000 18.662280664000 8.348630109200 3.566536392100 1.441388100500 0.507071365180
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0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Ho:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 6 4 3 1
14 12 9 7 1
86373.971969999999 13014.199990999999 2974.241681600000 841.501023970000 258.122299530000 49.797436241000 35.619129432000 18.132831603000 4.438846532100 2.217899701500 0.829107125040 0.357542695070 0.060448304436 0.024325813546
0.000079015833 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002804416553 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008365411043 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.013417454822 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
375.061186090000 99.913165016000 27.864912243000 16.549344888000 3.937038191800 11.888029769000 5.816211319200 2.138031198900 1.521867265500 0.629903964480 0.247073532590 0.038623978525
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454.177221170000 138.096200720000 52.230007807000 21.837837917000 8.537123822100 4.176349163400 1.853902838200 0.553658418530 0.150207409510
0.001011082531 0.000000000000 0.000000000000 0.000000000000
0.008333831389 0.000000000000 0.000000000000 0.000000000000
0.035618173184 0.000000000000 0.000000000000 0.000000000000
0.076820126208 0.000000000000 0.000000000000 0.000000000000
0.292263700210 0.000000000000 0.000000000000 0.000000000000
0.457168000110 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
108.249929000000 40.685432927000 18.662280664000 8.348630109200 3.566536392100 1.441388100500 0.507071365180
0.008576484413 0.000000000000 0.000000000000
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0.163656881220 0.000000000000 0.000000000000
0.295824689540 0.000000000000 0.000000000000
0.343694150090 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.498500000000
1.000000000000
Ho:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 1
14 14 10 8 1
86373.955000000002 13014.200000000001 2974.241700000000 840.771000000000 258.122300000000 49.764800000000 35.546300000000 18.129000000000 4.445600000000 2.217000000000 0.832900000000 0.354400000000 0.059700000000 0.024400000000
0.000078000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002801000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008364000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.013419000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1332.986308200000 314.406879310000 97.911719435000 27.909961603000 16.545097311000 3.933156810700 11.734112679000 5.725958673600 2.147425152800 1.983613463400 0.845992638800 0.359046628230 0.127805820530 0.038623978525
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0.239089170820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
454.440400000000 137.412300000000 52.693600000000 22.603700000000 8.780800000000 4.375200000000 2.102200000000 0.907300000000 0.317200000000 0.097500000000
0.001065000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008754000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.035896000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.076848000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.292273000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.457092000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
136.467800000000 49.569200000000 22.247100000000 10.135900000000 4.618600000000 2.037500000000 0.834300000000 0.297900000000
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0.353881000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.498500000000
1.000000000000
Ho:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 2
14 14 10 8 3
86373.955000000002 13014.200000000001 2974.241700000000 840.771000000000 258.122300000000 49.764800000000 35.546300000000 18.129000000000 4.445600000000 2.217000000000 0.832900000000 0.354400000000 0.059700000000 0.024400000000
0.000078000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000588000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002801000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008364000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.013419000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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Ho:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
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Ho:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
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1.000000000000
Ho:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
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15.206797100000 2.606989200000 0.782808800000
-0.001324600000 0.000000000000
0.000636200000 0.000000000000
0.000000000000 -0.000116800000
50.367133800000 19.897028900000 8.185901500000 3.472659400000 1.416107800000
0.028092200000 0.000000000000
0.052847600000 0.000000000000
0.036640300000 0.000000000000
0.011837000000 0.000000000000
0.000000000000 0.002447400000

0
m/MRCC/mrcc_files/2/BASIS/Hs Executable file
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@ -0,0 +1,523 @@
Lu:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 7 4 3
14 13 9 7
95170.170993000007 15488.459998000000 3776.246598600000 1079.052204200000 268.954008900000 63.480150654000 45.178236733000 21.463101062000 5.350128473800 2.678432420900 1.028699637400 0.440655822500 0.079102478336 0.031295760125
0.000022048072 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000145803809 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000652031519 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002038673481 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005127147850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
489.412448040000 133.953739520000 45.499231322000 15.561271894000 5.848782478900 12.304490544000 11.051197278000 2.006954924100 3.775059996500 1.135125124500 0.404143489150 0.081876438258 0.029091071778
-0.005917275551 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.237026739820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.307159780240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.153352980120 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.204112420140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.192742189780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
487.982571080000 146.934067180000 55.761579916000 22.898741759000 9.104578783200 4.145784632400 1.738336379500 0.473386443060 0.121265811020
0.002200376869 0.000000000000 0.000000000000 0.000000000000
0.017961502146 0.000000000000 0.000000000000 0.000000000000
0.074133589068 0.000000000000 0.000000000000 0.000000000000
0.161589249620 0.000000000000 0.000000000000 0.000000000000
0.308168770260 0.000000000000 0.000000000000 0.000000000000
0.448601519870 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
110.274664420000 41.223249497000 17.728967182000 7.426239264100 3.043459452000 1.175246262300 0.389204828970
0.010473142686 0.000000000000 0.000000000000
0.075005497458 0.000000000000 0.000000000000
0.202620049780 0.000000000000 0.000000000000
0.306013279470 0.000000000000 0.000000000000
0.293490930320 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Lu:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 4 3 1
14 13 9 7 1
95170.170993000007 15488.459998000000 3776.246598600000 1079.052204200000 268.954008900000 63.480150654000 45.178236733000 21.463101062000 5.350128473800 2.678432420900 1.028699637400 0.440655822500 0.079102478336 0.031295760125
0.000022048072 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000145803809 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000652031519 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002038673481 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005127147850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
489.412448040000 133.953739520000 45.499231322000 15.561271894000 5.848782478900 12.304490544000 11.051197278000 2.006954924100 3.775059996500 1.135125124500 0.404143489150 0.081876438258 0.029091071778
-0.005917275551 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.237026739820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.307159780240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.153352980120 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.204112420140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.192742189780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
487.982571080000 146.934067180000 55.761579916000 22.898741759000 9.104578783200 4.145784632400 1.738336379500 0.473386443060 0.121265811020
0.002200376869 0.000000000000 0.000000000000 0.000000000000
0.017961502146 0.000000000000 0.000000000000 0.000000000000
0.074133589068 0.000000000000 0.000000000000 0.000000000000
0.161589249620 0.000000000000 0.000000000000 0.000000000000
0.308168770260 0.000000000000 0.000000000000 0.000000000000
0.448601519870 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
110.274664420000 41.223249497000 17.728967182000 7.426239264100 3.043459452000 1.175246262300 0.389204828970
0.010473142686 0.000000000000 0.000000000000
0.075005497458 0.000000000000 0.000000000000
0.202620049780 0.000000000000 0.000000000000
0.306013279470 0.000000000000 0.000000000000
0.293490930320 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.700900000000
1.000000000000
Lu:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 8 5 4 1
14 15 10 8 1
95169.767000000007 15488.403000000000 3776.233500000000 1079.050100000000 268.953800000000 63.467900000000 45.133200000000 21.456800000000 5.348300000000 2.677800000000 1.028700000000 0.440800000000 0.079100000000 0.031300000000
0.000022000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000145000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000651000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002038000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005127000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1500.531731300000 382.397489370000 132.999696280000 46.110032419000 15.583529011000 5.785667702200 12.333733920000 11.080331415000 2.034174722800 3.782336100800 1.368259224800 0.572882056010 0.227931651350 0.081403917986 0.029091071778
-0.001019256955 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.005947621213 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.016265160929 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.035623845839 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.237091710740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.306709778440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.153130310660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.203006648520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.194583612630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
484.527500000000 146.665500000000 56.377900000000 23.671100000000 9.440100000000 4.371200000000 1.958000000000 0.727200000000 0.246000000000 0.074400000000
0.002286000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.018629000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.074088000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.161554000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.308091000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.448334000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
175.155900000000 62.890900000000 28.362400000000 13.247800000000 6.144000000000 2.762300000000 1.157400000000 0.424400000000
0.004102000000 0.000000000000 0.000000000000 0.000000000000
0.039086000000 0.000000000000 0.000000000000 0.000000000000
0.147044000000 0.000000000000 0.000000000000 0.000000000000
0.271092000000 0.000000000000 0.000000000000 0.000000000000
0.345665000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.700900000000
1.000000000000
Lu:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 8 5 4 2
14 15 10 8 3
95169.767000000007 15488.403000000000 3776.233500000000 1079.050100000000 268.953800000000 63.467900000000 45.133200000000 21.456800000000 5.348300000000 2.677800000000 1.028700000000 0.440800000000 0.079100000000 0.031300000000
0.000022000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000145000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000651000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002038000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005127000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1500.531731300000 382.397489370000 132.999696280000 46.110032419000 15.583529011000 5.785667702200 12.333733920000 11.080331415000 2.034174722800 3.782336100800 1.368259224800 0.572882056010 0.227931651350 0.081403917986 0.029091071778
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0.237091710740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.153130310660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.203006648520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.194583612630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
484.527500000000 146.665500000000 56.377900000000 23.671100000000 9.440100000000 4.371200000000 1.958000000000 0.727200000000 0.246000000000 0.074400000000
0.002286000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.018629000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.074088000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.161554000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.308091000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.448334000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
175.155900000000 62.890900000000 28.362400000000 13.247800000000 6.144000000000 2.762300000000 1.157400000000 0.424400000000
0.004102000000 0.000000000000 0.000000000000 0.000000000000
0.039086000000 0.000000000000 0.000000000000 0.000000000000
0.147044000000 0.000000000000 0.000000000000 0.000000000000
0.271092000000 0.000000000000 0.000000000000 0.000000000000
0.345665000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
16.904080000000 4.185260000000 0.700860000000
0.198030000000 0.000000000000
0.767410000000 0.000000000000
0.000000000000 1.000000000000
Lu:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
160368.940529999993 34721.753036000002 8923.169200900000 2581.891099600000 751.059739550000 138.890390000000 66.919071800000 49.273228943000 20.944684084000 5.425217127200 2.733595308200 1.042326957600 0.451670017070 0.089269682123 0.045591197383 0.021703710807
0.000010497052 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000052121243 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000249138764 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000973558849 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002847802485 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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Lu:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
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3.800000000000
1.000000000000
Lu:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
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0
m/MRCC/mrcc_files/2/BASIS/Lv Executable file
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m/MRCC/mrcc_files/2/BASIS/Mc Executable file
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m/MRCC/mrcc_files/2/BASIS/Md Executable file
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m/MRCC/mrcc_files/2/BASIS/Mn Executable file
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m/MRCC/mrcc_files/2/BASIS/Mo Executable file
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m/MRCC/mrcc_files/2/BASIS/Mt Executable file
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m/MRCC/mrcc_files/2/BASIS/N Executable file
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m/MRCC/mrcc_files/2/BASIS/Na Executable file
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m/MRCC/mrcc_files/2/BASIS/Nb Executable file
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m/MRCC/mrcc_files/2/BASIS/Nd Executable file
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@ -0,0 +1,519 @@
Nd:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 6 4 3
14 12 9 7
67945.589997999996 9404.408299900000 2084.317699300000 586.989501460000 142.940599590000 39.693624133000 28.133555003000 13.073869856000 3.346273322300 1.724049040700 0.642029409850 0.282824448780 0.051912354259 0.021699999987
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0.247383240050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.259169279950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.108808179960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.240757639930 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.190532170110 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
349.971039990000 106.309160320000 38.084790456000 15.190266675000 7.346842490200 3.745718624700 1.820686437500 0.804674313620 0.155804597530
0.000253258496 0.000000000000 0.000000000000 0.000000000000
0.001995410406 0.000000000000 0.000000000000 0.000000000000
0.010264026870 0.000000000000 0.000000000000 0.000000000000
-0.031479363586 0.000000000000 0.000000000000 0.000000000000
0.223946420000 0.000000000000 0.000000000000 0.000000000000
0.436950510010 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
77.665409193000 29.584871085000 14.306700869000 6.796113190700 2.831262306800 1.071615026500 0.352874318560
0.006330767462 0.000000000000 0.000000000000
0.043162867647 0.000000000000 0.000000000000
0.098413837402 0.000000000000 0.000000000000
0.221662410170 0.000000000000 0.000000000000
0.335581169870 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Nd:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 6 4 3 1
14 12 9 7 1
67945.589997999996 9404.408299900000 2084.317699300000 586.989501460000 142.940599590000 39.693624133000 28.133555003000 13.073869856000 3.346273322300 1.724049040700 0.642029409850 0.282824448780 0.051912354259 0.021699999987
0.000015299712 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000126744094 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000612217101 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001773947406 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005391481339 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
337.917910980000 106.726309850000 22.902021939000 14.182626993000 2.983382000800 6.699180479300 4.131389819500 1.929652195000 0.982899170860 0.467251120900 0.191013012460 0.032216083150
-0.000686847433 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.001578701061 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.072541473805 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.247383240050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.259169279950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.108808179960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.240757639930 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.190532170110 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
349.971039990000 106.309160320000 38.084790456000 15.190266675000 7.346842490200 3.745718624700 1.820686437500 0.804674313620 0.155804597530
0.000253258496 0.000000000000 0.000000000000 0.000000000000
0.001995410406 0.000000000000 0.000000000000 0.000000000000
0.010264026870 0.000000000000 0.000000000000 0.000000000000
-0.031479363586 0.000000000000 0.000000000000 0.000000000000
0.223946420000 0.000000000000 0.000000000000 0.000000000000
0.436950510010 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
77.665409193000 29.584871085000 14.306700869000 6.796113190700 2.831262306800 1.071615026500 0.352874318560
0.006330767462 0.000000000000 0.000000000000
0.043162867647 0.000000000000 0.000000000000
0.098413837402 0.000000000000 0.000000000000
0.221662410170 0.000000000000 0.000000000000
0.335581169870 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.431200000000
1.000000000000
Nd:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 1
14 14 10 8 1
67945.589999999997 9404.408299999999 2084.317700000000 586.989500000000 142.940600000000 39.672200000000 28.087800000000 13.056900000000 3.351400000000 1.724700000000 0.642700000000 0.282800000000 0.051900000000 0.021700000000
0.000015000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000125000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000610000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001773000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005392000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1541.915297800000 335.402890490000 106.742033220000 22.896710196000 14.200399316000 3.086739442400 6.710359633700 4.155036767000 1.992922250100 1.187497872100 0.652593397160 0.293622980530 0.117476923760 0.032216083150
-0.000071997457 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.000586316733 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.001700991404 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.072558322965 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.246957030020 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.259215149980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.108813309980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.240766539970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.190496090000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
350.961200000000 105.962100000000 38.470400000000 15.482600000000 7.426000000000 3.999600000000 2.064200000000 0.989800000000 0.337000000000 0.105100000000
0.000282000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002222000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.011016000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.031804000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.223994000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.436874000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
126.084500000000 45.167900000000 20.170000000000 9.099900000000 4.108500000000 1.791400000000 0.725800000000 0.256200000000
0.002172000000 0.000000000000 0.000000000000 0.000000000000
0.023585000000 0.000000000000 0.000000000000 0.000000000000
0.094142000000 0.000000000000 0.000000000000 0.000000000000
0.217456000000 0.000000000000 0.000000000000 0.000000000000
0.339612000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.431200000000
1.000000000000
Nd:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 2
14 14 10 8 3
67945.589999999997 9404.408299999999 2084.317700000000 586.989500000000 142.940600000000 39.672200000000 28.087800000000 13.056900000000 3.351400000000 1.724700000000 0.642700000000 0.282800000000 0.051900000000 0.021700000000
0.000015000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000125000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000610000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001773000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005392000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1541.915297800000 335.402890490000 106.742033220000 22.896710196000 14.200399316000 3.086739442400 6.710359633700 4.155036767000 1.992922250100 1.187497872100 0.652593397160 0.293622980530 0.117476923760 0.032216083150
-0.000071997457 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.000586316733 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.001700991404 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.072558322965 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.246957030020 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.259215149980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.108813309980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.240766539970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.190496090000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
350.961200000000 105.962100000000 38.470400000000 15.482600000000 7.426000000000 3.999600000000 2.064200000000 0.989800000000 0.337000000000 0.105100000000
0.000282000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002222000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.011016000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.031804000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.223994000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.436874000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
126.084500000000 45.167900000000 20.170000000000 9.099900000000 4.108500000000 1.791400000000 0.725800000000 0.256200000000
0.002172000000 0.000000000000 0.000000000000 0.000000000000
0.023585000000 0.000000000000 0.000000000000 0.000000000000
0.094142000000 0.000000000000 0.000000000000 0.000000000000
0.217456000000 0.000000000000 0.000000000000 0.000000000000
0.339612000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
10.762250000000 2.295570000000 0.431220000000
0.068980000000 0.000000000000
0.525920000000 0.000000000000
0.000000000000 1.000000000000
Nd:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
171860.722139999998 25925.918010000001 6016.098565400000 1702.878486100000 555.819914960000 185.456712420000 40.387764875000 26.419475488000 13.166099155000 3.444271698000 1.859311358300 0.737340492880 0.335166028270 0.076102073680 0.037665452941 0.015403094818
0.000004620350 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000038355609 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000163580409 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000755862639 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001440511015 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003874896561 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3786.148702400000 1039.432234900000 360.784754540000 128.053331990000 33.613552007000 28.430203981000 13.207452530000 7.449441340500 3.796519366200 27.205211663000 11.989542852000 7.458017576500 1.945268929500 0.896846587110 0.420755947100 0.189401450330 0.067000000000 0.030000000000
0.000016264189 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000133345481 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000491942340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002366239713 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.088757883428 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.162564217640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.630554224510 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.051615933119 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.232554512990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.101471806640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
599.719624590000 186.492010470000 78.459243396000 45.079408882000 12.096127425000 7.261487648700 3.503024990500 1.677441377900 0.746675408580 0.234038964550 0.077755687575
0.000087289430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000816185626 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001607993464 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008129480971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.301339378010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
157.129181240000 58.663875986000 27.234218522000 13.305862464000 6.726879958600 3.379792763500 1.677005681700 0.836137102560 0.405374237300 0.171305859280
0.002637535319 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.129486288710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.307007409480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.530602055790 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.699779317160 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
10.762250000000 2.295570000000 0.431220000000
0.068980000000 0.000000000000
0.525920000000 0.000000000000
0.000000000000 1.000000000000
Nd:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
171860.722139999998 25925.918010000001 6016.098565400000 1702.878486100000 555.819914960000 185.456712420000 40.387764875000 26.419475488000 13.166099155000 3.444271698000 1.859311358300 0.737340492880 0.335166028270 0.076102073680 0.037665452941 0.015403094818
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157.129181240000 58.663875986000 27.234218522000 13.305862464000 6.726879958600 3.379792763500 1.677005681700 0.836137102560 0.405374237300 0.171305859280
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20.170000000000 9.099900000000 4.108500000000 1.791400000000 0.725800000000 0.256200000000
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1.600000000000
1.000000000000
Nd:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
1099.976896400000 570.416833600000 297.069248600000 155.334202000000 81.527956000000 42.939879100000 22.688896700000 12.023934200000 6.389130300000 3.403135000000 1.816512400000 0.971399700000 0.520278600000 0.279016500000 0.149781000000 0.080462400000 0.043242900000 0.023243300000
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0.181609000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -4.818985100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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3926
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m/MRCC/mrcc_files/2/BASIS/Pm Executable file
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@ -0,0 +1,519 @@
Pm:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 6 4 3
14 12 9 7
69643.016176000005 10512.975999000000 2302.557796900000 604.323260680000 155.762299410000 43.173804972000 27.981875362000 13.759168425000 3.472621161300 1.787680971600 0.663859326180 0.294322865620 0.053777377236 0.022018456682
0.000028524460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003689281530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
Pm:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 6 4 3 1
14 12 9 7 1
69643.016176000005 10512.975999000000 2302.557796900000 604.323260680000 155.762299410000 43.173804972000 27.981875362000 13.759168425000 3.472621161300 1.787680971600 0.663859326180 0.294322865620 0.053777377236 0.022018456682
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
340.781663240000 103.679543400000 37.212747099000 16.602821939000 7.174001308300 3.548181268000 1.603122715200 0.527885988600 0.151810131290
0.000400907315 0.000000000000 0.000000000000 0.000000000000
0.002610786518 0.000000000000 0.000000000000 0.000000000000
0.014168064598 0.000000000000 0.000000000000 0.000000000000
-0.011024496723 0.000000000000 0.000000000000 0.000000000000
0.242870430000 0.000000000000 0.000000000000 0.000000000000
0.431829020020 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
72.470874239000 29.754673135000 15.159459966000 7.305915856300 3.123583607400 1.229657032600 0.426519657630
0.009329500454 0.000000000000 0.000000000000
0.048048088325 0.000000000000 0.000000000000
0.104347210270 0.000000000000 0.000000000000
0.233745440120 0.000000000000 0.000000000000
0.341342769890 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.451900000000
1.000000000000
Pm:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 1
14 14 10 8 1
69642.714999999997 10512.976000000001 2302.557800000000 604.176200000000 155.762300000000 43.085200000000 27.874400000000 13.739500000000 3.486900000000 1.786000000000 0.665900000000 0.291900000000 0.053000000000 0.022100000000
0.000029000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000217000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001136000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003688000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.007763000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1541.876396500000 336.040089620000 106.566230430000 23.811447991000 14.908551039000 3.174916471000 6.823790513400 4.230793083100 1.861962995700 0.977603782020 0.481312992620 0.226826335600 0.083616938506 0.029345374972
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0.244963950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.108902620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.237185789990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.192817280010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
341.806000000000 102.941800000000 38.223400000000 16.124600000000 7.424300000000 4.017700000000 2.088400000000 1.004100000000 0.343700000000 0.107200000000
0.000435000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003420000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.014991000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.242763000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.431309000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
126.651600000000 45.667200000000 20.494900000000 9.310300000000 4.235100000000 1.860400000000 0.758500000000 0.269200000000
0.002610000000 0.000000000000 0.000000000000 0.000000000000
0.027331000000 0.000000000000 0.000000000000 0.000000000000
0.102934000000 0.000000000000 0.000000000000 0.000000000000
0.227274000000 0.000000000000 0.000000000000 0.000000000000
0.343131000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.451900000000
1.000000000000
Pm:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 2
14 14 10 8 3
69642.714999999997 10512.976000000001 2302.557800000000 604.176200000000 155.762300000000 43.085200000000 27.874400000000 13.739500000000 3.486900000000 1.786000000000 0.665900000000 0.291900000000 0.053000000000 0.022100000000
0.000029000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000217000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001136000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003688000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.007763000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1541.876396500000 336.040089620000 106.566230430000 23.811447991000 14.908551039000 3.174916471000 6.823790513400 4.230793083100 1.861962995700 0.977603782020 0.481312992620 0.226826335600 0.083616938506 0.029345374972
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0.244963950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.108902620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.237185789990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.192817280010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
341.806000000000 102.941800000000 38.223400000000 16.124600000000 7.424300000000 4.017700000000 2.088400000000 1.004100000000 0.343700000000 0.107200000000
0.000435000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003420000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.014991000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.011413000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.242763000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.431309000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
126.651600000000 45.667200000000 20.494900000000 9.310300000000 4.235100000000 1.860400000000 0.758500000000 0.269200000000
0.002610000000 0.000000000000 0.000000000000 0.000000000000
0.027331000000 0.000000000000 0.000000000000 0.000000000000
0.102934000000 0.000000000000 0.000000000000 0.000000000000
0.227274000000 0.000000000000 0.000000000000 0.000000000000
0.343131000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
11.272420000000 2.474940000000 0.451870000000
0.068120000000 0.000000000000
0.457440000000 0.000000000000
0.000000000000 1.000000000000
Pm:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
171857.151030000008 25926.773825000000 6014.550263700000 1704.297716900000 553.622695750000 186.360654410000 40.979326743000 26.943620151000 13.920657033000 3.512505808700 1.857781555800 0.739778006450 0.334865721950 0.076278739153 0.037612601671 0.015384156491
0.000009303134 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000072492760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000340795379 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001393865971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003143209992 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005953873773 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3785.836598600000 1040.622999300000 359.725333340000 129.497429940000 33.998828377000 28.652862979000 13.632478963000 7.471537588000 3.811701564000 27.458309393000 12.656919738000 7.477068910100 1.940089181800 0.897625771760 0.419059600740 0.188232180830 0.067000000000 0.030000000000
0.000018817786 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000058348863 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000531979471 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.005530005116 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.015120864109 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.117487771800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.369906829900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.053291265779 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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595.740089250000 193.096964650000 80.046899000000 41.801970074000 9.284122203500 6.561879551400 3.176795216200 1.478769364700 0.595780369200 0.222080734120 0.075915004315
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
157.813454120000 58.276131007000 27.355505927000 13.394670219000 6.768275597600 3.364199171800 1.678079460700 0.838255787840 0.407655420240 0.175427174230
0.003155723369 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.143530767240 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.336319852680 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.554124554760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.734926224370 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
11.272420000000 2.474940000000 0.451870000000
0.068120000000 0.000000000000
0.457440000000 0.000000000000
0.000000000000 1.000000000000
Pm:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
171857.151030000008 25926.773825000000 6014.550263700000 1704.297716900000 553.622695750000 186.360654410000 40.979326743000 26.943620151000 13.920657033000 3.512505808700 1.857781555800 0.739778006450 0.334865721950 0.076278739153 0.037612601671 0.015384156491
0.000009303134 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000072492760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000340795379 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001393865971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.003143209992 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005953873773 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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157.813454120000 58.276131007000 27.355505927000 13.394670219000 6.768275597600 3.364199171800 1.678079460700 0.838255787840 0.407655420240 0.175427174230
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20.494900000000 9.310300000000 4.235100000000 1.860400000000 0.758500000000 0.269200000000
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1.800000000000
1.000000000000
Pm:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
49690.317349999998 12422.579336999999 3105.644834400000 776.411208600000 388.205604300000 194.102802100000 97.051401100000 48.525700500000 24.262850300000 12.131425100000 6.065712600000 3.032856300000 1.516428100000 0.758214100000 0.379107000000 0.189553500000 0.094776800000 0.047388400000
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2831
m/MRCC/mrcc_files/2/BASIS/Po Executable file
View File

File diff suppressed because it is too large Load Diff

519
m/MRCC/mrcc_files/2/BASIS/Pr Executable file
View File

@ -0,0 +1,519 @@
Pr:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
10 6 4 3
14 12 9 7
66920.681014999995 10906.625000000000 2635.414699600000 713.905100610000 140.013899670000 38.100154093000 27.016551206000 12.532871591000 3.166794954300 1.647754601400 0.615749740820 0.277502980620 0.052191416356 0.021039699571
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0.000245018800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000877224135 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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354.291458850000 107.356161420000 36.668977420000 14.289045043000 7.310666974700 3.382484162100 1.454783023600 0.441012654740 0.126741533080
0.000192952855 0.000000000000 0.000000000000 0.000000000000
0.000982618015 0.000000000000 0.000000000000 0.000000000000
0.007835408550 0.000000000000 0.000000000000 0.000000000000
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0.202243930050 0.000000000000 0.000000000000 0.000000000000
0.435522380010 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
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80.308931263000 29.466393817000 14.273415822000 6.938616386900 2.911715731300 1.122783642900 0.384943843310
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0.208579180120 0.000000000000 0.000000000000
0.332352949920 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Pr:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 6 4 3 1
14 12 9 7 1
66920.681014999995 10906.625000000000 2635.414699600000 713.905100610000 140.013899670000 38.100154093000 27.016551206000 12.532871591000 3.166794954300 1.647754601400 0.615749740820 0.277502980620 0.052191416356 0.021039699571
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354.291458850000 107.356161420000 36.668977420000 14.289045043000 7.310666974700 3.382484162100 1.454783023600 0.441012654740 0.126741533080
0.000192952855 0.000000000000 0.000000000000 0.000000000000
0.000982618015 0.000000000000 0.000000000000 0.000000000000
0.007835408550 0.000000000000 0.000000000000 0.000000000000
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0.202243930050 0.000000000000 0.000000000000 0.000000000000
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80.308931263000 29.466393817000 14.273415822000 6.938616386900 2.911715731300 1.122783642900 0.384943843310
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0.000000000000 0.000000000000 1.000000000000
0.409500000000
1.000000000000
Pr:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 1
14 14 10 8 1
66920.680999999997 10906.625000000000 2635.414700000000 713.905100000000 140.013900000000 38.128000000000 26.985500000000 12.495900000000 3.187800000000 1.645100000000 0.618500000000 0.273100000000 0.050600000000 0.021200000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.409500000000
1.000000000000
Pr:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
10 7 5 4 2
14 14 10 8 3
66920.680999999997 10906.625000000000 2635.414700000000 713.905100000000 140.013900000000 38.128000000000 26.985500000000 12.495900000000 3.187800000000 1.645100000000 0.618500000000 0.273100000000 0.050600000000 0.021200000000
0.000008000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1542.427753000000 334.969076230000 109.623432400000 22.183078862000 13.658163200000 3.033195370500 6.604743388400 3.969554971000 1.887607540900 1.157404200800 0.707036622690 0.323764827030 0.132702884770 0.035682474433
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355.961500000000 107.141400000000 37.556200000000 15.085900000000 7.383200000000 3.979500000000 2.046900000000 0.979400000000 0.329600000000 0.102600000000
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0.009004000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.202337000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
124.508300000000 44.583700000000 19.873100000000 8.910200000000 3.997700000000 1.728500000000 0.693600000000 0.241800000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
10.214060000000 2.118860000000 0.409530000000
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0.420100000000 0.000000000000
0.000000000000 1.000000000000
Pr:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 8 6 5 2
16 18 11 10 3
171878.360049999988 25919.313047000000 6043.046395300000 1686.377156500000 557.081787610000 173.269617660000 37.508684318000 25.608333779000 12.761542401000 3.151371115400 1.638068877500 0.694249912110 0.313930188450 0.075158842717 0.039097149999 0.015986383600
0.000002406827 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000021018121 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000433581589 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000687551722 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002819316870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3786.244901900000 1037.625996100000 361.553340120000 127.206481180000 32.715092081000 28.054310656000 13.070424120000 7.443125480200 3.784942310500 24.161348285000 11.607939226000 7.626500575700 1.944946059600 0.897133011910 0.428767097950 0.196204659720 0.067000000000 0.030000000000
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0.117913490790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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604.976458370000 176.127186980000 78.533828265000 41.783872577000 14.529398706000 6.788774847900 3.367412254300 1.595462119700 0.672745227180 0.248082323050 0.082279536557
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0.272641440390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
157.607132520000 58.754840634000 27.220518451000 13.336409575000 6.689124853500 3.369876931400 1.694526980500 0.837286866860 0.398215240080 0.171748538630
0.002159707979 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.023389528029 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.113122567950 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.278070913120 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.508397263300 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.675510670020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
10.214060000000 2.118860000000 0.409530000000
0.049090000000 0.000000000000
0.420100000000 0.000000000000
0.000000000000 1.000000000000
Pr:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
6
0 1 2 3 4 5
11 8 6 5 3 1
16 18 11 10 6 1
171878.360049999988 25919.313047000000 6043.046395300000 1686.377156500000 557.081787610000 173.269617660000 37.508684318000 25.608333779000 12.761542401000 3.151371115400 1.638068877500 0.694249912110 0.313930188450 0.075158842717 0.039097149999 0.015986383600
0.000002406827 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000021018121 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000082005641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000433581589 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000687551722 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002819316870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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604.976458370000 176.127186980000 78.533828265000 41.783872577000 14.529398706000 6.788774847900 3.367412254300 1.595462119700 0.672745227180 0.248082323050 0.082279536557
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157.607132520000 58.754840634000 27.220518451000 13.336409575000 6.689124853500 3.369876931400 1.694526980500 0.837286866860 0.398215240080 0.171748538630
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1.400000000000
1.000000000000
Pr:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
7
0 1 2 3 4 5 6
14 7 6 6 5 2 2
18 7 6 6 6 3 5
3156.408790800000 1497.481162800000 720.125367200000 350.773832800000 172.941560300000 86.236844900000 43.457399000000 22.113450300000 11.352847400000 5.875326700000 3.062331400000 1.606093600000 0.846810100000 0.448424400000 0.238268500000 0.126911200000 0.067696800000 0.036128400000
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m/MRCC/mrcc_files/2/BASIS/Pt Executable file
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m/MRCC/mrcc_files/2/BASIS/Pu Executable file
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m/MRCC/mrcc_files/2/BASIS/Quad Executable file
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m/MRCC/mrcc_files/2/BASIS/Ra Executable file
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m/MRCC/mrcc_files/2/BASIS/Rb Executable file
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m/MRCC/mrcc_files/2/BASIS/Re Executable file
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m/MRCC/mrcc_files/2/BASIS/Rf Executable file
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m/MRCC/mrcc_files/2/BASIS/Rg Executable file
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m/MRCC/mrcc_files/2/BASIS/Rh Executable file
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