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NWChem/contrib/basissets/Dyall_DMD/aug-cc-pv5z_fi_sf_fw
Huub Van Dam 97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would 
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you 
explicitly ask for it (for every single file). 

I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.  

This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing). 
In future the script will only affect those files for which the property
was not set before.
2010-10-29 18:04:21 +00:00

1701 lines
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# $Id$
basis "H_aug-cc-pv5z_fi_sf_fw" SPHERICAL
H s
4.0200000E+02 2.76611905595E-04
6.0240000E+01 2.16554226598E-03
1.3730000E+01 1.12043036027E-02
3.9050000E+00 4.48847429029E-02
1.2830000E+00 1.42309101559E-01
4.6550000E-01 3.30984450674E-01
1.8110000E-01 4.36258842512E-01
7.2790000E-02 1.76431118652E-01
H s
1.2830000E+00 1.00000000000E+00
H s
4.6550000E-01 1.00000000000E+00
H s
1.8110000E-01 1.00000000000E+00
H s
7.2790000E-02 1.00000000000E+00
H s
2.0700000E-02 1.00000000000E+00
H p
4.5160000E+00 1.00000000000E+00
H p
1.7120000E+00 1.00000000000E+00
H p
6.4900000E-01 1.00000000000E+00
H p
2.4600000E-01 1.00000000000E+00
H p
7.4400000E-02 1.00000000000E+00
H d
2.9500000E+00 1.00000000000E+00
H d
1.2060000E+00 1.00000000000E+00
H d
4.9300000E-01 1.00000000000E+00
H d
1.5600000E-01 1.00000000000E+00
H f
8.7500000E-01 1.00000000000E+00
H f
2.5060000E+00 1.00000000000E+00
H f
2.7400000E-01 1.00000000000E+00
H g
2.3580000E+00 1.00000000000E+00
H g
5.4300000E-01 1.00000000000E+00
end
basis "He_aug-cc-pv5z_fi_sf_fw" SPHERICAL
He s
1.1450000E+03 3.51170923311E-04
1.7170000E+02 2.77301037327E-03
3.9070000E+01 1.42635939259E-02
1.1040000E+01 5.55911702345E-02
3.5660000E+00 1.62117716175E-01
1.2400000E+00 3.32204242357E-01
4.4730000E-01 4.19591616020E-01
1.6400000E-01 1.86102457536E-01
He s
3.5660000E+00 1.00000000000E+00
He s
1.2400000E+00 1.00000000000E+00
He s
4.4730000E-01 1.00000000000E+00
He s
1.6400000E-01 1.00000000000E+00
He s
4.6640000E-02 1.00000000000E+00
He p
1.0153000E+01 1.00000000000E+00
He p
3.6270000E+00 1.00000000000E+00
He p
1.2960000E+00 1.00000000000E+00
He p
4.6300000E-01 1.00000000000E+00
He p
1.4000000E-01 1.00000000000E+00
He d
7.6660000E+00 1.00000000000E+00
He d
2.6470000E+00 1.00000000000E+00
He d
9.1400000E-01 1.00000000000E+00
He d
2.8920000E-01 1.00000000000E+00
He f
5.4110000E+00 1.00000000000E+00
He f
1.7070000E+00 1.00000000000E+00
He f
5.3450000E-01 1.00000000000E+00
He g
3.4300000E+00 1.00000000000E+00
He g
7.8990000E-01 1.00000000000E+00
end
basis "B_aug-cc-pv5z_fi_sf_fw" SPHERICAL
B s
6.8260000E+04 1.36118866462E-05 -2.49697713917E-06
1.0230000E+04 1.62049552315E-04 -3.23872573880E-05
2.3280000E+03 9.58132126374E-04 -1.92242615736E-04
6.6040000E+02 4.07970029975E-03 -8.28966660022E-04
2.1620000E+02 1.44781865795E-02 -2.93893460466E-03
7.8600000E+01 4.40450619910E-02 -9.17322785021E-03
3.0980000E+01 1.13242081483E-01 -2.41565174683E-02
1.2960000E+01 2.33954446056E-01 -5.48181153730E-02
5.6590000E+00 3.53903189404E-01 -9.69720026504E-02
2.5560000E+00 3.01318106204E-01 -1.37455995853E-01
1.1750000E+00 8.74086663737E-02 -4.43052268743E-02
4.2490000E-01 2.81318949797E-03 3.24640233862E-01
1.7120000E-01 4.19222667620E-05 5.70311798283E-01
6.9130000E-02 7.80335205408E-05 2.43143606492E-01
B s
1.1750000E+00 1.00000000000E+00
B s
4.2490000E-01 1.00000000000E+00
B s
1.7120000E-01 1.00000000000E+00
B s
6.9130000E-02 1.00000000000E+00
B s
2.6100000E-02 1.00000000000E+00
B p
6.6440000E+01 8.44329656358E-04
1.5710000E+01 6.41944014984E-03
4.9360000E+00 2.80929618302E-02
1.7700000E+00 9.21522994462E-02
7.0080000E-01 2.24126999287E-01
2.9010000E-01 3.69852851634E-01
1.2110000E-01 3.74458549490E-01
4.9730000E-02 1.39191915450E-01
B p
7.0080000E-01 1.00000000000E+00
B p
2.9010000E-01 1.00000000000E+00
B p
1.2110000E-01 1.00000000000E+00
B p
4.9730000E-02 1.00000000000E+00
B p
1.5700000E-02 1.00000000000E+00
B d
2.0100000E+00 1.00000000000E+00
B d
7.9600000E-01 1.00000000000E+00
B d
3.1600000E-01 1.00000000000E+00
B d
1.2500000E-01 1.00000000000E+00
B d
4.3100000E-02 1.00000000000E+00
B f
1.2150000E+00 1.00000000000E+00
B f
5.2500000E-01 1.00000000000E+00
B f
2.2700000E-01 1.00000000000E+00
B f
8.4300000E-02 1.00000000000E+00
B g
1.1240000E+00 1.00000000000E+00
B g
4.6100000E-01 1.00000000000E+00
B g
2.0200000E-01 1.00000000000E+00
B h
8.3400000E-01 1.00000000000E+00
B h
3.8400000E-01 1.00000000000E+00
end
basis "C_aug-cc-pv5z_fi_sf_fw" SPHERICAL
C s
9.6770000E+04 1.55658550330E-05 -3.02952744888E-06
1.4500000E+04 1.65740507068E-04 -3.48881352090E-05
3.3000000E+03 9.86052032734E-04 -2.09137990777E-04
9.3580000E+02 4.21922861385E-03 -9.06531613593E-04
3.0620000E+02 1.49772946833E-02 -3.22133883751E-03
1.1130000E+02 4.55164231124E-02 -1.00420671827E-02
4.3900000E+01 1.16781602443E-01 -2.65277287066E-02
1.8400000E+01 2.40447702099E-01 -6.02575516906E-02
8.0540000E+00 3.58727320833E-01 -1.07190131122E-01
3.6370000E+00 2.93629321694E-01 -1.44548833073E-01
1.6560000E+00 7.74445083605E-02 -2.41591379153E-02
6.3330000E-01 2.28165573914E-03 3.52367060171E-01
2.5450000E-01 5.01971438063E-04 5.58576650565E-01
1.0190000E-01 3.53312269622E-05 2.24876524377E-01
C s
1.6560000E+00 1.00000000000E+00
C s
6.3330000E-01 1.00000000000E+00
C s
2.5450000E-01 1.00000000000E+00
C s
1.0190000E-01 1.00000000000E+00
C s
3.9400000E-02 1.00000000000E+00
C p
1.0180000E+02 8.93665810178E-04
2.4040000E+01 6.94175368889E-03
7.5710000E+00 3.14771998582E-02
2.7320000E+00 1.03526862613E-01
1.0850000E+00 2.38507307005E-01
4.4960000E-01 3.64031171027E-01
1.8760000E-01 3.54088282785E-01
7.6060000E-02 1.48353887121E-01
C p
1.0850000E+00 1.00000000000E+00
C p
4.4960000E-01 1.00000000000E+00
C p
1.8760000E-01 1.00000000000E+00
C p
7.6060000E-02 1.00000000000E+00
C p
2.7200000E-02 1.00000000000E+00
C d
3.1340000E+00 1.00000000000E+00
C d
1.2330000E+00 1.00000000000E+00
C d
4.8500000E-01 1.00000000000E+00
C d
1.9100000E-01 1.00000000000E+00
C d
7.0100000E-02 1.00000000000E+00
C f
2.0060000E+00 1.00000000000E+00
C f
8.3800000E-01 1.00000000000E+00
C f
3.5000000E-01 1.00000000000E+00
C f
1.3800000E-01 1.00000000000E+00
C g
1.7530000E+00 1.00000000000E+00
C g
6.7800000E-01 1.00000000000E+00
C g
3.1900000E-01 1.00000000000E+00
C h
1.2590000E+00 1.00000000000E+00
C h
5.8600000E-01 1.00000000000E+00
end
basis "N_aug-cc-pv5z_fi_sf_fw" SPHERICAL
N s
1.2920000E+05 1.84903249931E-05 -3.77120301347E-06
1.9350000E+04 1.72209201408E-04 -3.74395679025E-05
4.4040000E+03 1.01943263550E-03 -2.24053848874E-04
1.2480000E+03 4.37604178249E-03 -9.74336044235E-04
4.0800000E+02 1.55458942041E-02 -3.47215106244E-03
1.4820000E+02 4.71689018266E-02 -1.08024222381E-02
5.8500000E+01 1.20505021289E-01 -2.85504502790E-02
2.4590000E+01 2.45971324519E-01 -6.44978067255E-02
1.0810000E+01 3.61284993585E-01 -1.14676028489E-01
4.8820000E+00 2.86859397296E-01 -1.47780110077E-01
2.1950000E+00 6.98300326920E-02 -6.27828487839E-03
8.7150000E-01 1.73735829949E-03 3.72621304380E-01
3.5040000E-01 8.27671299787E-04 5.47261187423E-01
1.3970000E-01 4.86014150824E-06 2.10685294047E-01
N s
2.1950000E+00 1.00000000000E+00
N s
8.7150000E-01 1.00000000000E+00
N s
3.5040000E-01 1.00000000000E+00
N s
1.3970000E-01 1.00000000000E+00
N s
5.1800000E-02 1.00000000000E+00
N p
1.4700000E+02 8.95898598991E-04
3.4760000E+01 7.03843016510E-03
1.1000000E+01 3.25686278704E-02
3.9950000E+00 1.07643464413E-01
1.5870000E+00 2.43375218802E-01
6.5330000E-01 3.62517519206E-01
2.6860000E-01 3.47513778267E-01
1.0670000E-01 1.55112250917E-01
N p
1.5870000E+00 1.00000000000E+00
N p
6.5330000E-01 1.00000000000E+00
N p
2.6860000E-01 1.00000000000E+00
N p
1.0670000E-01 1.00000000000E+00
N p
3.6900000E-02 1.00000000000E+00
N d
4.6470000E+00 1.00000000000E+00
N d
1.8130000E+00 1.00000000000E+00
N d
7.0700000E-01 1.00000000000E+00
N d
2.7600000E-01 1.00000000000E+00
N d
9.7100000E-02 1.00000000000E+00
N f
2.9420000E+00 1.00000000000E+00
N f
1.2040000E+00 1.00000000000E+00
N f
4.9300000E-01 1.00000000000E+00
N f
1.9200000E-01 1.00000000000E+00
N g
2.5110000E+00 1.00000000000E+00
N g
9.4200000E-01 1.00000000000E+00
N g
4.3600000E-01 1.00000000000E+00
N h
1.7680000E+00 1.00000000000E+00
N h
7.8800000E-01 1.00000000000E+00
end
basis "O_aug-cc-pv5z_fi_sf_fw" SPHERICAL
O s
1.6420000E+05 2.23703722511E-05 -4.73928382052E-06
2.4590000E+04 1.82768408342E-04 -4.06415198341E-05
5.5920000E+03 1.06675050189E-03 -2.40394530643E-04
1.5820000E+03 4.59327288268E-03 -1.04859686185E-03
5.1610000E+02 1.63300375675E-02 -3.74694416395E-03
1.8720000E+02 4.94866894474E-02 -1.16422817625E-02
7.3930000E+01 1.25361753643E-01 -3.06494319617E-02
3.1220000E+01 2.52010363430E-01 -6.84364829202E-02
1.3810000E+01 3.62196155623E-01 -1.20645271006E-01
6.2560000E+00 2.78431914117E-01 -1.48220895905E-01
2.7760000E+00 6.32823334824E-02 1.08689197871E-02
1.1380000E+00 1.03740323861E-03 3.86426293849E-01
4.6000000E-01 1.13772435518E-03 5.36206947077E-01
1.8290000E-01 -3.65545505284E-05 2.00609819374E-01
O s
2.7760000E+00 1.00000000000E+00
O s
1.1380000E+00 1.00000000000E+00
O s
4.6000000E-01 1.00000000000E+00
O s
1.8290000E-01 1.00000000000E+00
O s
6.5500000E-02 1.00000000000E+00
O p
1.9550000E+02 9.35682732899E-04
4.6160000E+01 7.41743492906E-03
1.4580000E+01 3.49842322293E-02
5.2960000E+00 1.15389344857E-01
2.0940000E+00 2.55830018437E-01
8.4710000E-01 3.71386106539E-01
3.3680000E-01 3.43383621675E-01
1.2850000E-01 1.35331238399E-01
O p
2.0940000E+00 1.00000000000E+00
O p
8.4710000E-01 1.00000000000E+00
O p
3.3680000E-01 1.00000000000E+00
O p
1.2850000E-01 1.00000000000E+00
O p
4.4600000E-02 1.00000000000E+00
O d
5.8790000E+00 1.00000000000E+00
O d
2.3070000E+00 1.00000000000E+00
O d
9.0500000E-01 1.00000000000E+00
O d
3.5500000E-01 1.00000000000E+00
O d
1.3100000E-01 1.00000000000E+00
O f
4.0160000E+00 1.00000000000E+00
O f
1.5540000E+00 1.00000000000E+00
O f
6.0100000E-01 1.00000000000E+00
O f
2.3700000E-01 1.00000000000E+00
O g
3.3500000E+00 1.00000000000E+00
O g
1.1890000E+00 1.00000000000E+00
O g
5.1700000E-01 1.00000000000E+00
O h
2.3190000E+00 1.00000000000E+00
O h
1.0240000E+00 1.00000000000E+00
end
basis "F_aug-cc-pv5z_fi_sf_fw" SPHERICAL
F s
2.1140000E+05 2.56821323932E-05 -5.60199670390E-06
3.1660000E+04 1.84502307092E-04 -4.17501964130E-05
7.2020000E+03 1.05274509138E-03 -2.41480227583E-04
2.0400000E+03 4.52235519522E-03 -1.05194584362E-03
6.6640000E+02 1.60417790635E-02 -3.75219440679E-03
2.4200000E+02 4.86148623560E-02 -1.16597498228E-02
9.5530000E+01 1.23874022594E-01 -3.08941288605E-02
4.0230000E+01 2.51937943858E-01 -6.98484578040E-02
1.7720000E+01 3.64219015357E-01 -1.24135767188E-01
8.0050000E+00 2.78959712464E-01 -1.49858527343E-01
3.5380000E+00 6.32496017380E-02 1.75612666738E-02
1.4580000E+00 1.10249223338E-03 3.93437594495E-01
5.8870000E-01 1.25123910653E-03 5.31611221382E-01
2.3240000E-01 -3.47140074780E-05 1.95454244365E-01
F s
3.5380000E+00 1.00000000000E+00
F s
1.4580000E+00 1.00000000000E+00
F s
5.8870000E-01 1.00000000000E+00
F s
2.3240000E-01 1.00000000000E+00
F s
8.0600000E-02 1.00000000000E+00
F p
2.4190000E+02 1.02830049749E-03
5.7170000E+01 8.11561687443E-03
1.8130000E+01 3.81636914859E-02
6.6240000E+00 1.23896619576E-01
2.6220000E+00 2.66060113132E-01
1.0570000E+00 3.71679525544E-01
4.1760000E-01 3.32824398421E-01
1.5740000E-01 1.28590195630E-01
F p
2.6220000E+00 1.00000000000E+00
F p
1.0570000E+00 1.00000000000E+00
F p
4.1760000E-01 1.00000000000E+00
F p
1.5740000E-01 1.00000000000E+00
F p
5.5000000E-02 1.00000000000E+00
F d
7.7600000E+00 1.00000000000E+00
F d
3.0320000E+00 1.00000000000E+00
F d
1.1850000E+00 1.00000000000E+00
F d
4.6300000E-01 1.00000000000E+00
F d
1.7200000E-01 1.00000000000E+00
F f
5.3980000E+00 1.00000000000E+00
F f
2.0780000E+00 1.00000000000E+00
F f
8.0000000E-01 1.00000000000E+00
F f
3.3100000E-01 1.00000000000E+00
F g
4.3380000E+00 1.00000000000E+00
F g
1.5130000E+00 1.00000000000E+00
F g
6.6300000E-01 1.00000000000E+00
F h
2.9950000E+00 1.00000000000E+00
F h
1.3260000E+00 1.00000000000E+00
end
basis "Ne_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Ne s
2.6270000E+05 2.98007332501E-05 -6.66917474684E-06
3.9350000E+04 1.90436779081E-04 -4.36875149276E-05
8.9550000E+03 1.05635024276E-03 -2.45768551103E-04
2.5380000E+03 4.51268992885E-03 -1.06475637288E-03
8.2990000E+02 1.59873037288E-02 -3.79766119088E-03
3.0150000E+02 4.83772452574E-02 -1.17766469202E-02
1.1900000E+02 1.23742866684E-01 -3.13809420108E-02
5.0000000E+01 2.53008748440E-01 -7.13264368013E-02
2.1980000E+01 3.65924117004E-01 -1.27451317881E-01
9.8910000E+00 2.78610541148E-01 -1.50742743389E-01
4.3270000E+00 6.12922975457E-02 2.60678181391E-02
1.8040000E+00 9.25089056450E-04 4.00676080995E-01
7.2880000E-01 1.35843120496E-03 5.25893538903E-01
2.8670000E-01 -3.75268284133E-05 1.89534537267E-01
Ne s
4.3270000E+00 1.00000000000E+00
Ne s
1.8040000E+00 1.00000000000E+00
Ne s
7.2880000E-01 1.00000000000E+00
Ne s
2.8670000E-01 1.00000000000E+00
Ne s
9.5700000E-02 1.00000000000E+00
Ne p
2.9910000E+02 1.07256199899E-03
7.0730000E+01 8.45620544402E-03
2.2480000E+01 3.98495086562E-02
8.2460000E+00 1.28215862257E-01
3.2690000E+00 2.70334017805E-01
1.3150000E+00 3.70820020053E-01
5.1580000E-01 3.28405048846E-01
1.9180000E-01 1.27686412319E-01
Ne p
3.2690000E+00 1.00000000000E+00
Ne p
1.3150000E+00 1.00000000000E+00
Ne p
5.1580000E-01 1.00000000000E+00
Ne p
1.9180000E-01 1.00000000000E+00
Ne p
6.5400000E-02 1.00000000000E+00
Ne d
9.8370000E+00 1.00000000000E+00
Ne d
3.8440000E+00 1.00000000000E+00
Ne d
1.5020000E+00 1.00000000000E+00
Ne d
5.8700000E-01 1.00000000000E+00
Ne d
2.1300000E-01 1.00000000000E+00
Ne f
7.0900000E+00 1.00000000000E+00
Ne f
2.7380000E+00 1.00000000000E+00
Ne f
1.0570000E+00 1.00000000000E+00
Ne f
4.2500000E-01 1.00000000000E+00
Ne g
5.4600000E+00 1.00000000000E+00
Ne g
1.8800000E+00 1.00000000000E+00
Ne g
8.0900000E-01 1.00000000000E+00
Ne h
3.7760000E+00 1.00000000000E+00
Ne h
1.6280000E+00 1.00000000000E+00
end
basis "Al_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Al s
3.2690000E+06 8.43877195291E-06 -2.16849362616E-06 5.04322610547E-07
4.8940000E+05 2.71489544236E-05 -6.87487807749E-06 1.58179249051E-06
1.1140000E+05 9.98872968588E-05 -2.51370140034E-05 5.85591258917E-06
3.1560000E+04 3.85611879563E-04 -9.86929215411E-05 2.27166875144E-05
1.0320000E+04 1.39846957802E-03 -3.61181712387E-04 8.37289279291E-05
3.7310000E+03 4.55499429848E-03 -1.19072772846E-03 2.74387279612E-04
1.4560000E+03 1.33644024979E-02 -3.52082593841E-03 8.15838973885E-04
6.0410000E+02 3.56640163147E-02 -9.58506819166E-03 2.21238986442E-03
2.6350000E+02 8.55264095260E-02 -2.37420542288E-02 5.52502760305E-03
1.1980000E+02 1.77014114953E-01 -5.29450967959E-02 1.23079030437E-02
5.6320000E+01 2.92289362378E-01 -1.00463673009E-01 2.38177138055E-02
2.7190000E+01 3.26985380015E-01 -1.50495819318E-01 3.60708371021E-02
1.3260000E+01 1.85549717384E-01 -1.17498245827E-01 2.99453943302E-02
6.0520000E+00 3.07101291630E-02 1.10687491523E-01 -3.17399159446E-02
2.9810000E+00 -5.11047707478E-04 4.12243013367E-01 -1.19502711649E-01
1.4760000E+00 1.47309284603E-03 4.55686711110E-01 -2.11606001764E-01
7.3340000E-01 -2.75852152960E-04 1.73876708413E-01 -1.55664683859E-01
2.4470000E-01 1.17357250267E-04 7.53418439305E-03 3.41746746535E-01
1.0880000E-01 -6.55340982472E-05 -1.62461647300E-03 6.11897949610E-01
4.6720000E-02 1.73876229276E-05 4.35846937839E-04 2.33303501681E-01
Al s
7.3340000E-01 1.00000000000E+00
Al s
2.4470000E-01 1.00000000000E+00
Al s
1.0880000E-01 1.00000000000E+00
Al s
4.6720000E-02 1.00000000000E+00
Al s
1.7700000E-02 1.00000000000E+00
Al p
1.4610000E+03 2.35829696230E-04 -4.19778086025E-05
3.4620000E+02 1.87724703894E-03 -3.40553760375E-04
1.1220000E+02 9.90529669029E-03 -1.77190891053E-03
4.2510000E+01 3.81214819483E-02 -6.99727280827E-03
1.7720000E+01 1.11279577693E-01 -2.03339741841E-02
7.8520000E+00 2.34481686095E-01 -4.48562110461E-02
3.5710000E+00 3.45117261707E-01 -6.42331348343E-02
1.6370000E+00 3.31076868516E-01 -7.51134242592E-02
7.3820000E-01 1.46934046614E-01 7.54676071638E-04
2.5770000E-01 1.21670918171E-02 2.87408681985E-01
9.7730000E-02 -8.75975516578E-04 5.42526273936E-01
3.6900000E-02 4.39660183963E-04 3.02793055554E-01
Al p
7.3820000E-01 1.00000000000E+00
Al p
2.5770000E-01 1.00000000000E+00
Al p
9.7730000E-02 1.00000000000E+00
Al p
3.6900000E-02 1.00000000000E+00
Al p
1.1500000E-02 1.00000000000E+00
Al d
1.3170000E+00 1.00000000000E+00
Al d
5.2600000E-01 1.00000000000E+00
Al d
2.1000000E-01 1.00000000000E+00
Al d
8.4000000E-02 1.00000000000E+00
Al d
2.9400000E-02 1.00000000000E+00
Al f
5.1300000E-01 1.00000000000E+00
Al f
2.5800000E-01 1.00000000000E+00
Al f
1.3000000E-01 1.00000000000E+00
Al f
5.0900000E-02 1.00000000000E+00
Al g
5.4300000E-01 1.00000000000E+00
Al g
2.5200000E-01 1.00000000000E+00
Al g
1.0690000E-01 1.00000000000E+00
Al h
4.4600000E-01 1.00000000000E+00
Al h
2.2700000E-01 1.00000000000E+00
end
basis "Si_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Si s
3.9480000E+06 9.55411057740E-06 -2.52810960063E-06 6.52932335509E-07
5.9110000E+05 3.00963262690E-05 -7.85911219946E-06 2.01033902571E-06
1.3450000E+05 1.04013587267E-04 -2.69210386969E-05 6.96942137955E-06
3.8120000E+04 3.81484827157E-04 -1.00005292383E-04 2.55855456846E-05
1.2460000E+04 1.35459685123E-03 -3.58222941272E-04 9.23166384352E-05
4.5040000E+03 4.37934640987E-03 -1.17206985514E-03 3.00230733215E-04
1.7580000E+03 1.28306527036E-02 -3.46256249196E-03 8.91807360220E-04
7.2910000E+02 3.42670438458E-02 -9.42841714179E-03 2.41967528748E-03
3.1800000E+02 8.23324339393E-02 -2.33934732759E-02 6.05136273666E-03
1.4460000E+02 1.71601385185E-01 -5.24196936044E-02 1.35574769100E-02
6.7970000E+01 2.87187098212E-01 -1.00543938850E-01 2.65152810357E-02
3.2820000E+01 3.28969240670E-01 -1.52715938167E-01 4.08182987313E-02
1.6030000E+01 1.94953144612E-01 -1.25649892348E-01 3.56890099301E-02
7.3960000E+00 3.50173961505E-02 9.78147904303E-02 -3.14858441026E-02
3.6610000E+00 -5.39201686328E-04 4.15502927110E-01 -1.37019468748E-01
1.8230000E+00 1.59504046889E-03 4.66047991468E-01 -2.50876174394E-01
9.1470000E-01 -3.68908828981E-04 1.71519188667E-01 -1.55789887074E-01
3.3930000E-01 1.44439158700E-04 8.19763061067E-03 3.76247729492E-01
1.5000000E-01 -7.79829710447E-05 -9.78948208060E-04 6.15125660518E-01
6.4380000E-02 1.89299844439E-05 3.59462329171E-04 2.18761011074E-01
Si s
9.1470000E-01 1.00000000000E+00
Si s
3.3930000E-01 1.00000000000E+00
Si s
1.5000000E-01 1.00000000000E+00
Si s
6.4380000E-02 1.00000000000E+00
Si s
2.6000000E-02 1.00000000000E+00
Si p
1.7800000E+03 2.33149418828E-04 -4.91022646939E-05
4.2180000E+02 1.82777825189E-03 -3.91513644202E-04
1.3670000E+02 9.68414065919E-03 -2.05127258397E-03
5.1810000E+01 3.75893679132E-02 -8.15575214382E-03
2.1600000E+01 1.11241947701E-01 -2.41603883541E-02
9.5630000E+00 2.38193276671E-01 -5.40941089878E-02
4.3500000E+00 3.53538612651E-01 -7.92435864804E-02
2.0060000E+00 3.28356417820E-01 -8.84790247413E-02
9.2050000E-01 1.32174092976E-01 2.06075799863E-02
3.5000000E-01 1.03893619129E-02 3.30501932099E-01
1.3810000E-01 -5.70911595754E-05 5.16414216630E-01
5.3380000E-02 3.28922885606E-04 2.77593319781E-01
Si p
9.2050000E-01 1.00000000000E+00
Si p
3.5000000E-01 1.00000000000E+00
Si p
1.3810000E-01 1.00000000000E+00
Si p
5.3380000E-02 1.00000000000E+00
Si p
1.9200000E-02 1.00000000000E+00
Si d
2.0820000E+00 1.00000000000E+00
Si d
8.1700000E-01 1.00000000000E+00
Si d
3.2100000E-01 1.00000000000E+00
Si d
1.2600000E-01 1.00000000000E+00
Si d
4.6800000E-02 1.00000000000E+00
Si f
6.8800000E-01 1.00000000000E+00
Si f
3.4100000E-01 1.00000000000E+00
Si f
1.6900000E-01 1.00000000000E+00
Si f
7.3500000E-02 1.00000000000E+00
Si g
7.0500000E-01 1.00000000000E+00
Si g
3.2000000E-01 1.00000000000E+00
Si g
1.5100000E-01 1.00000000000E+00
Si h
5.8300000E-01 1.00000000000E+00
Si h
3.2300000E-01 1.00000000000E+00
end
basis "P_aug-cc-pv5z_fi_sf_fw" SPHERICAL
P s
4.6660000E+06 1.07539253282E-05 -2.91586632431E-06 8.08027655092E-07
6.9860000E+05 3.34122734728E-05 -8.95550570881E-06 2.46282308640E-06
1.5900000E+05 1.09905991080E-04 -2.91507613446E-05 8.09914740727E-06
4.5040000E+04 3.85118541042E-04 -1.03120158185E-04 2.83571782985E-05
1.4720000E+04 1.33283433572E-03 -3.59669811748E-04 9.95411518456E-05
5.3230000E+03 4.27618901084E-03 -1.16778737834E-03 3.21466364609E-04
2.0760000E+03 1.25074176805E-02 -3.44518522428E-03 9.52884094996E-04
8.6110000E+02 3.33294185285E-02 -9.35846415125E-03 2.58152710055E-03
3.7570000E+02 8.02019612758E-02 -2.32503647136E-02 6.45870885828E-03
1.7080000E+02 1.67984281044E-01 -5.22957332567E-02 1.45478289099E-02
8.0290000E+01 2.83455057811E-01 -1.00952705016E-01 2.86020609899E-02
3.8770000E+01 3.30417187600E-01 -1.55076444336E-01 4.46948079147E-02
1.8930000E+01 2.01417518028E-01 -1.31689511451E-01 4.01900048162E-02
8.7960000E+00 3.77778382969E-02 9.15525181111E-02 -3.15749142687E-02
4.3580000E+00 -3.92387283859E-04 4.24406583967E-01 -1.54727180236E-01
2.1740000E+00 1.56423658346E-03 4.72531650598E-01 -2.83475140724E-01
1.0950000E+00 -4.08218275614E-04 1.62282002712E-01 -1.46070079458E-01
4.4000000E-01 1.50929810221E-04 8.15135219197E-03 4.04183817374E-01
1.9450000E-01 -8.13942314700E-05 -2.97964189921E-04 6.12792984859E-01
8.3760000E-02 1.78780902009E-05 2.93976884578E-04 2.09384177081E-01
P s
1.0950000E+00 1.00000000000E+00
P s
4.4000000E-01 1.00000000000E+00
P s
1.9450000E-01 1.00000000000E+00
P s
8.3760000E-02 1.00000000000E+00
P s
3.3500000E-02 1.00000000000E+00
P p
2.0100000E+03 2.55065227952E-04 -5.99772553365E-05
4.7630000E+02 1.97111517858E-03 -4.68336556437E-04
1.5440000E+02 1.04224018664E-02 -2.46675350997E-03
5.8510000E+01 4.04254079566E-02 -9.74505037464E-03
2.4400000E+01 1.19139773212E-01 -2.90517976395E-02
1.0800000E+01 2.52107440609E-01 -6.38077146904E-02
4.9130000E+00 3.66299333667E-01 -9.38654878813E-02
2.2690000E+00 3.15495126435E-01 -9.26651266555E-02
1.0430000E+00 1.04495048114E-01 5.62674331271E-02
4.3130000E-01 6.35911790952E-03 3.64590193785E-01
1.7670000E-01 9.00727579558E-04 4.87346751455E-01
7.0090000E-02 1.79499646027E-04 2.50896499403E-01
P p
1.0430000E+00 1.00000000000E+00
P p
4.3130000E-01 1.00000000000E+00
P p
1.7670000E-01 1.00000000000E+00
P p
7.0090000E-02 1.00000000000E+00
P p
2.5300000E-02 1.00000000000E+00
P d
2.6560000E+00 1.00000000000E+00
P d
1.0540000E+00 1.00000000000E+00
P d
4.1800000E-01 1.00000000000E+00
P d
1.6600000E-01 1.00000000000E+00
P d
6.2400000E-02 1.00000000000E+00
P f
9.2300000E-01 1.00000000000E+00
P f
4.5000000E-01 1.00000000000E+00
P f
2.1900000E-01 1.00000000000E+00
P f
9.5000000E-02 1.00000000000E+00
P g
9.0300000E-01 1.00000000000E+00
P g
4.1200000E-01 1.00000000000E+00
P g
1.8400000E-01 1.00000000000E+00
P h
7.4500000E-01 1.00000000000E+00
P h
3.7200000E-01 1.00000000000E+00
end
basis "S_aug-cc-pv5z_fi_sf_fw" SPHERICAL
S s
5.4810000E+06 1.19432878623E-05 -3.30579694726E-06 9.64756561690E-07
8.2060000E+05 3.67155171821E-05 -1.00630818703E-05 2.91812714616E-06
1.8670000E+05 1.16006759548E-04 -3.14447793821E-05 9.20220914059E-06
5.2880000E+04 3.88976635227E-04 -1.06096975568E-04 3.07615207392E-05
1.7250000E+04 1.31939239142E-03 -3.62416574094E-04 1.05702648326E-04
6.2260000E+03 4.18509964601E-03 -1.16279733636E-03 3.37452185966E-04
2.4290000E+03 1.21989809978E-02 -3.42034121972E-03 9.96937349853E-04
1.0070000E+03 3.24819309433E-02 -9.27961536192E-03 2.69896008247E-03
4.3950000E+02 7.81734324550E-02 -2.30590129342E-02 6.75048001213E-03
1.9980000E+02 1.64457537645E-01 -5.20141819960E-02 1.52635193296E-02
9.3920000E+01 2.79866934572E-01 -1.01123716666E-01 3.02043740214E-02
4.5340000E+01 3.31466013856E-01 -1.56820495494E-01 4.77626805218E-02
2.2150000E+01 2.07593316268E-01 -1.37318777595E-01 4.42035890649E-02
1.0340000E+01 4.09404841634E-02 8.53201440577E-02 -3.09581532509E-02
5.1190000E+00 -4.60356041146E-04 4.32999565883E-01 -1.70518436372E-01
2.5530000E+00 1.66144285916E-03 4.78762359754E-01 -3.11124060140E-01
1.2820000E+00 -5.10694842582E-04 1.53880473356E-01 -1.32273309264E-01
5.4500000E-01 1.85522803003E-04 7.62426471867E-03 4.28834809591E-01
2.4110000E-01 -9.83602989709E-05 3.75032209543E-04 6.10880231441E-01
1.0350000E-01 2.04332690872E-05 2.25573018045E-04 1.96943938308E-01
S s
1.2820000E+00 1.00000000000E+00
S s
5.4500000E-01 1.00000000000E+00
S s
2.4110000E-01 1.00000000000E+00
S s
1.0350000E-01 1.00000000000E+00
S s
4.2000000E-02 1.00000000000E+00
S p
2.2000000E+03 2.87281893077E-04 -7.30696223000E-05
5.2140000E+02 2.19506258898E-03 -5.60459391714E-04
1.6900000E+02 1.15428799041E-02 -2.95743987739E-03
6.4050000E+01 4.46136964233E-02 -1.15786466821E-02
2.6720000E+01 1.29869330284E-01 -3.44541422983E-02
1.1830000E+01 2.69416570158E-01 -7.36005772387E-02
5.3780000E+00 3.78260339246E-01 -1.07655849022E-01
2.4820000E+00 2.96004424658E-01 -8.73207492649E-02
1.1160000E+00 7.77839543093E-02 1.09475541111E-01
4.8480000E-01 2.21003602290E-03 4.03934760532E-01
2.0060000E-01 1.61625522759E-03 4.65400204576E-01
7.9510000E-02 2.36800525804E-05 1.92292492999E-01
S p
1.1160000E+00 1.00000000000E+00
S p
4.8480000E-01 1.00000000000E+00
S p
2.0060000E-01 1.00000000000E+00
S p
7.9510000E-02 1.00000000000E+00
S p
2.9400000E-02 1.00000000000E+00
S d
3.2030000E+00 1.00000000000E+00
S d
1.2810000E+00 1.00000000000E+00
S d
5.1200000E-01 1.00000000000E+00
S d
2.0500000E-01 1.00000000000E+00
S d
7.9400000E-02 1.00000000000E+00
S f
1.0960000E+00 1.00000000000E+00
S f
5.2900000E-01 1.00000000000E+00
S f
2.5500000E-01 1.00000000000E+00
S f
1.1880000E-01 1.00000000000E+00
S g
1.0710000E+00 1.00000000000E+00
S g
4.6300000E-01 1.00000000000E+00
S g
2.2000000E-01 1.00000000000E+00
S h
8.7200000E-01 1.00000000000E+00
S h
4.7200000E-01 1.00000000000E+00
end
basis "Cl_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Cl s
6.4100000E+06 1.30943722188E-05 -3.68977695252E-06 1.12070122430E-06
9.5960000E+05 3.99863359452E-05 -1.11703236488E-05 3.37423789927E-06
2.1830000E+05 1.21951747905E-04 -3.37015288173E-05 1.02660660923E-05
6.1810000E+04 3.93320672037E-04 -1.09079807109E-04 3.29454741454E-05
2.0140000E+04 1.29914182192E-03 -3.62426520073E-04 1.10077212753E-04
7.2640000E+03 4.08152572345E-03 -1.15116208300E-03 3.47974520748E-04
2.8320000E+03 1.18296409228E-02 -3.36797502819E-03 1.02223821649E-03
1.1750000E+03 3.14497857983E-02 -9.11949892116E-03 2.76296877849E-03
5.1260000E+02 7.58557355305E-02 -2.27056224595E-02 6.92157713101E-03
2.3300000E+02 1.60264043805E-01 -5.13474566953E-02 1.57008301600E-02
1.0950000E+02 2.75452110875E-01 -1.00593045978E-01 3.12922800661E-02
5.2860000E+01 3.32252167084E-01 -1.57724852862E-01 5.01101575527E-02
2.5840000E+01 2.15010082579E-01 -1.43336529183E-01 4.80734895268E-02
1.2170000E+01 4.49207222308E-02 7.41685205762E-02 -2.80478404000E-02
6.0300000E+00 -1.51507626635E-04 4.32994222153E-01 -1.80215667722E-01
3.0120000E+00 1.60819243326E-03 4.87392824705E-01 -3.31964512093E-01
1.5110000E+00 -5.14540970428E-04 1.55001357519E-01 -1.26635825740E-01
6.6040000E-01 1.76507788736E-04 8.11513066553E-03 4.44796331421E-01
2.9260000E-01 -9.83460368033E-05 7.41930671254E-04 6.09242741891E-01
1.2540000E-01 1.87481541537E-05 2.24823788366E-04 1.89837173179E-01
Cl s
1.5110000E+00 1.00000000000E+00
Cl s
6.6040000E-01 1.00000000000E+00
Cl s
2.9260000E-01 1.00000000000E+00
Cl s
1.2540000E-01 1.00000000000E+00
Cl s
4.7900000E-02 1.00000000000E+00
Cl p
2.5480000E+03 2.91005638886E-04 -7.83986280408E-05
6.0370000E+02 2.18662155264E-03 -5.89732011736E-04
1.9560000E+02 1.15083384428E-02 -3.12465375531E-03
7.4150000E+01 4.46206266516E-02 -1.22424936233E-02
3.0940000E+01 1.30837901488E-01 -3.68730127675E-02
1.3690000E+01 2.73399328692E-01 -7.91631684522E-02
6.2290000E+00 3.83313464742E-01 -1.17242813160E-01
2.8780000E+00 2.90973694945E-01 -8.54651817412E-02
1.2820000E+00 7.01915007015E-02 1.40835103927E-01
5.6410000E-01 1.29834129925E-03 4.22088413804E-01
2.3480000E-01 1.82284672522E-03 4.45969966613E-01
9.3120000E-02 2.15478554454E-05 1.66797133437E-01
Cl p
1.2820000E+00 1.00000000000E+00
Cl p
5.6410000E-01 1.00000000000E+00
Cl p
2.3480000E-01 1.00000000000E+00
Cl p
9.3120000E-02 1.00000000000E+00
Cl p
3.4800000E-02 1.00000000000E+00
Cl d
3.7810000E+00 1.00000000000E+00
Cl d
1.5290000E+00 1.00000000000E+00
Cl d
6.1800000E-01 1.00000000000E+00
Cl d
2.5000000E-01 1.00000000000E+00
Cl d
1.0030000E-01 1.00000000000E+00
Cl f
1.3450000E+00 1.00000000000E+00
Cl f
6.5600000E-01 1.00000000000E+00
Cl f
3.2000000E-01 1.00000000000E+00
Cl f
1.6400000E-01 1.00000000000E+00
Cl g
1.3020000E+00 1.00000000000E+00
Cl g
5.5600000E-01 1.00000000000E+00
Cl g
2.7700000E-01 1.00000000000E+00
Cl h
1.0530000E+00 1.00000000000E+00
Cl h
6.0700000E-01 1.00000000000E+00
end
basis "Ar_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Ar s
7.4010000E+06 1.42975442635E-05 -4.09168129707E-06 1.28310187235E-06
1.1080000E+06 4.34714703115E-05 -1.23481896245E-05 3.85424261848E-06
2.5210000E+05 1.28938344350E-04 -3.62517000040E-05 1.14013336516E-05
7.1380000E+04 4.00553704181E-04 -1.12754427705E-04 3.51906027563E-05
2.3260000E+04 1.28830144210E-03 -3.64445317230E-04 1.14335583979E-04
8.3900000E+03 3.99379747035E-03 -1.14138170752E-03 3.56471073652E-04
3.2710000E+03 1.15241668027E-02 -3.32575970895E-03 1.04266935633E-03
1.3570000E+03 3.05757631234E-02 -8.98273258649E-03 2.81206608294E-03
5.9200000E+02 7.38163501183E-02 -2.23838215244E-02 7.04800656753E-03
2.6910000E+02 1.56406978915E-01 -5.06792068123E-02 1.60158167874E-02
1.2650000E+02 2.71291146652E-01 -9.99957725479E-02 3.21329728796E-02
6.1030000E+01 3.32912208126E-01 -1.58455447277E-01 5.20738532145E-02
2.9860000E+01 2.21410549061E-01 -1.48460955606E-01 5.14459981790E-02
1.4170000E+01 4.90260383916E-02 6.38754438608E-02 -2.49464070295E-02
7.0220000E+00 3.77564057496E-05 4.32512677562E-01 -1.88309490388E-01
3.5110000E+00 1.65118576703E-03 4.95166012457E-01 -3.49530491693E-01
1.7580000E+00 -5.72132005456E-04 1.56435490063E-01 -1.21375550940E-01
7.8410000E-01 1.91907287810E-04 8.50647907525E-03 4.58011635037E-01
3.4800000E-01 -1.09407903484E-04 1.09205966044E-03 6.06779065948E-01
1.4910000E-01 2.00734890670E-05 2.21302216905E-04 1.84368387158E-01
Ar s
1.7580000E+00 1.00000000000E+00
Ar s
7.8410000E-01 1.00000000000E+00
Ar s
3.4800000E-01 1.00000000000E+00
Ar s
1.4910000E-01 1.00000000000E+00
Ar s
5.3800000E-02 1.00000000000E+00
Ar p
2.9270000E+03 2.94778973626E-04 -8.24268459213E-05
6.9350000E+02 2.17586806190E-03 -6.08059060026E-04
2.2470000E+02 1.14367502228E-02 -3.22446608420E-03
8.5170000E+01 4.45766432706E-02 -1.26835077828E-02
3.5530000E+01 1.31346551421E-01 -3.85192022987E-02
1.5730000E+01 2.76287202327E-01 -8.32017184253E-02
7.1650000E+00 3.87199041753E-01 -1.24380875009E-01
3.3220000E+00 2.86336299838E-01 -8.24845353632E-02
1.4780000E+00 6.54566030887E-02 1.64638966065E-01
6.5520000E-01 1.56509154286E-04 4.31150422428E-01
2.7510000E-01 1.13421039954E-03 4.28574564551E-01
1.0970000E-01 -2.51528464383E-04 1.54083291578E-01
Ar p
1.4780000E+00 1.00000000000E+00
Ar p
6.5520000E-01 1.00000000000E+00
Ar p
2.7510000E-01 1.00000000000E+00
Ar p
1.0970000E-01 1.00000000000E+00
Ar p
4.0200000E-02 1.00000000000E+00
Ar d
4.7760000E+00 1.00000000000E+00
Ar d
1.9170000E+00 1.00000000000E+00
Ar d
7.7000000E-01 1.00000000000E+00
Ar d
3.0900000E-01 1.00000000000E+00
Ar d
1.2100000E-01 1.00000000000E+00
Ar f
1.6680000E+00 1.00000000000E+00
Ar f
8.2500000E-01 1.00000000000E+00
Ar f
4.0800000E-01 1.00000000000E+00
Ar f
2.0900000E-01 1.00000000000E+00
Ar g
1.5620000E+00 1.00000000000E+00
Ar g
6.6500000E-01 1.00000000000E+00
Ar g
3.3400000E-01 1.00000000000E+00
Ar h
1.2640000E+00 1.00000000000E+00
Ar h
7.4200000E-01 1.00000000000E+00
end
basis "Ga_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Ga s
1.0861522E+08 9.77775083123E-06 -3.13028329038E-06 1.19909905588E-06 -2.81391951099E-07
1.6264540E+07 3.82813726680E-05 -1.22411343922E-05 4.68300263927E-06 -1.09917604900E-06
3.7001116E+06 9.33774340330E-05 -2.98774488352E-05 1.14584360725E-05 -2.68814497626E-06
1.0471691E+06 2.13871061789E-04 -6.82666661125E-05 2.61348584630E-05 -6.13326396634E-06
3.4106757E+05 4.69883535811E-04 -1.49820249187E-04 5.75514424496E-05 -1.34964244143E-05
1.2277154E+05 1.05850596604E-03 -3.36393543713E-04 1.28867070969E-04 -3.02366996526E-05
4.7659578E+04 2.46108571301E-03 -7.83430987795E-04 3.00976490223E-04 -7.05745301366E-05
1.9633354E+04 5.89506446650E-03 -1.88270088656E-03 7.21574288603E-04 -1.69321133511E-04
8.4887347E+03 1.41139927163E-02 -4.55657299288E-03 1.75121726735E-03 -4.10797574269E-04
3.8231381E+03 3.28042734155E-02 -1.07695176902E-02 4.13943578608E-03 -9.71800003906E-04
1.7844755E+03 7.16717797573E-02 -2.43434018057E-02 9.40785212428E-03 -2.20864055318E-03
8.6005305E+02 1.41652478233E-01 -5.11284932759E-02 1.98832963718E-02 -4.67586143172E-03
4.2669867E+02 2.37861924599E-01 -9.65918116448E-02 3.82006466165E-02 -8.99522903229E-03
2.1726161E+02 3.04098956088E-01 -1.51857597909E-01 6.16734193850E-02 -1.45927517669E-02
1.1296987E+02 2.44511150922E-01 -1.66072741451E-01 7.09321990832E-02 -1.68605725781E-02
5.9449441E+01 9.10357120560E-02 -2.75583868575E-02 1.15457341610E-02 -2.80464410912E-03
3.0782256E+01 9.05189096827E-03 3.13900353267E-01 -1.73567197775E-01 4.29131358935E-02
1.6423212E+01 5.26630345581E-04 5.22347370596E-01 -4.05281164964E-01 1.04771688572E-01
8.7578890E+00 -6.79776271666E-05 2.84792660660E-01 -2.72257514268E-01 7.22317912785E-02
4.4096290E+00 8.33210166129E-06 4.10286700447E-02 2.96598526671E-01 -9.39431746712E-02
2.2494490E+00 -6.28707896616E-05 1.30614786697E-03 6.35347581051E-01 -2.28722687356E-01
1.1261150E+00 1.54348343150E-05 1.06987298388E-03 3.50203386623E-01 -2.47683000574E-01
5.1548600E-01 -1.14304468805E-05 -1.40178962912E-04 3.49830720726E-02 -1.28661237007E-02
2.4257800E-01 5.40812563315E-06 8.51980874131E-05 -1.04222056208E-03 4.45069650420E-01
1.0708600E-01 -2.23241867767E-06 -3.45477870359E-05 3.59344422475E-04 5.67670971104E-01
4.6988000E-02 5.54079252386E-07 7.82062302235E-06 -3.44390757858E-05 1.67221837029E-01
Ga s
5.1548600E-01 1.00000000000E+00
Ga s
2.4257800E-01 1.00000000000E+00
Ga s
1.0708600E-01 1.00000000000E+00
Ga s
4.6988000E-02 1.00000000000E+00
Ga s
1.7301000E-02 1.00000000000E+00
Ga p
3.2152190E+04 1.08937260439E-04 -4.13693002229E-05 6.71199601207E-06
7.6093842E+03 4.12917637217E-04 -1.56901987247E-04 2.57640998298E-05
2.4714744E+03 1.90415260705E-03 -7.27441786792E-04 1.17947642749E-04
9.4606363E+02 7.49332006488E-03 -2.87530813415E-03 4.72169188118E-04
4.0194711E+02 2.56979560147E-02 -9.99061811920E-03 1.62323764430E-03
1.8364688E+02 7.38858070132E-02 -2.93445835212E-02 4.83731381649E-03
8.8533264E+01 1.70973433700E-01 -7.05547539087E-02 1.15155202830E-02
4.4270355E+01 2.97368020639E-01 -1.28337932451E-01 2.14350639060E-02
2.2723083E+01 3.46464337919E-01 -1.57186968117E-01 2.56138061689E-02
1.1823141E+01 2.13607962661E-01 -3.74149974918E-02 5.71495686512E-03
6.0421350E+00 5.06508268063E-02 2.49151443384E-01 -5.10912173811E-02
3.0317540E+00 3.30321479129E-03 4.46508590614E-01 -8.42122996395E-02
1.4933660E+00 9.69920010329E-04 3.48189988021E-01 -8.93295480423E-02
7.0972700E-01 3.45916260246E-05 1.01935103926E-01 2.20398663790E-02
2.4859300E-01 4.57892182146E-05 5.16908105627E-03 3.12899464475E-01
9.4395000E-02 -1.94430171271E-05 -1.23860664069E-04 5.32838196132E-01
3.5887000E-02 5.43843788298E-06 1.26400723646E-04 2.85340985671E-01
Ga p
7.0972700E-01 1.00000000000E+00
Ga p
2.4859300E-01 1.00000000000E+00
Ga p
9.4395000E-02 1.00000000000E+00
Ga p
3.5887000E-02 1.00000000000E+00
Ga p
1.1050000E-02 1.00000000000E+00
Ga d
1.0405046E+03 1.03853328357E-04
3.1459714E+02 9.09923167720E-04
1.2278760E+02 5.12277958768E-03
5.4760369E+01 2.00541715239E-02
2.6298944E+01 5.81555058866E-02
1.3263445E+01 1.31005222606E-01
6.8850650E+00 2.20669273668E-01
3.5795250E+00 2.81394286837E-01
1.8315640E+00 2.83105652139E-01
9.1290900E-01 2.16957165283E-01
4.3534000E-01 1.08045196926E-01
1.8851800E-01 2.17349576241E-02
7.5800000E-02 3.02197679643E-04
Ga d
9.1290900E-01 1.00000000000E+00
Ga d
4.3534000E-01 1.00000000000E+00
Ga d
1.8851800E-01 1.00000000000E+00
Ga d
7.5800000E-02 1.00000000000E+00
Ga d
2.6000000E-02 1.00000000000E+00
Ga f
5.9600000E-01 1.00000000000E+00
Ga f
2.8260000E-01 1.00000000000E+00
Ga f
1.3400000E-01 1.00000000000E+00
Ga f
5.1100000E-02 1.00000000000E+00
Ga g
6.1460000E-01 1.00000000000E+00
Ga g
2.7500000E-01 1.00000000000E+00
Ga g
1.1400000E-01 1.00000000000E+00
Ga h
4.9860000E-01 1.00000000000E+00
Ga h
2.5400000E-01 1.00000000000E+00
end
basis "Ge_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Ge s
1.2200119E+08 9.58715909382E-06 -3.08605287971E-06 1.19453690343E-06 -3.08905207503E-07
1.8257470E+07 3.93330096327E-05 -1.26417141807E-05 4.88703648381E-06 -1.26323697826E-06
4.1508215E+06 9.57648213793E-05 -3.08121678958E-05 1.19389135885E-05 -3.08695909689E-06
1.1741018E+06 2.18622802249E-04 -7.01777926948E-05 2.71477901077E-05 -7.01489030789E-06
3.8230915E+05 4.75259195683E-04 -1.52495004176E-04 5.91840897902E-05 -1.53000435884E-05
1.3760796E+05 1.05592244044E-03 -3.37623387309E-04 1.30703263180E-04 -3.37635843124E-05
5.3419242E+04 2.41534057270E-03 -7.73627974442E-04 3.00335837559E-04 -7.76322440633E-05
2.2005756E+04 5.70661583194E-03 -1.83226512894E-03 7.09676919053E-04 -1.83349886665E-04
9.5138479E+03 1.35370746931E-02 -4.39256230304E-03 1.70594146364E-03 -4.41094359113E-04
4.2841756E+03 3.13277270653E-02 -1.03269038788E-02 4.01084456021E-03 -1.03681245242E-03
1.9991664E+03 6.84367472997E-02 -2.33142753549E-02 9.10274046478E-03 -2.35536700918E-03
9.6324716E+02 1.35858443201E-01 -4.90431018399E-02 1.92636043205E-02 -4.98782841525E-03
4.7780500E+02 2.30636491633E-01 -9.32202988068E-02 3.72149586203E-02 -9.66075453441E-03
2.4331589E+02 3.01503096094E-01 -1.48498760428E-01 6.08242044834E-02 -1.58395481657E-02
1.2663999E+02 2.52815712786E-01 -1.68651839386E-01 7.25468783277E-02 -1.90355236831E-02
6.6783579E+01 1.01851691044E-01 -4.40701411667E-02 1.92950933468E-02 -5.06955129151E-03
3.4416084E+01 1.16475007610E-02 2.90290743040E-01 -1.60672295241E-01 4.36319137793E-02
1.8372814E+01 3.31077571697E-04 5.23562498225E-01 -4.01740904977E-01 1.14847766645E-01
9.8054610E+00 5.76209780650E-05 3.06510114850E-01 -2.99627751756E-01 8.76833446170E-02
4.9694030E+00 -5.05312748554E-05 4.84573216950E-02 2.61882919167E-01 -9.10376135533E-02
2.5486230E+00 -3.28929756724E-05 1.46153780612E-03 6.43370670654E-01 -2.59004181389E-01
1.2845940E+00 -1.36549812152E-06 1.19063088555E-03 3.74718650686E-01 -2.89803856090E-01
5.8335300E-01 -3.48276090301E-06 -1.97262874631E-04 3.86729975767E-02 -1.12951330680E-04
2.9343900E-01 1.68040411149E-06 1.10240216310E-04 -1.90832561494E-03 4.88020056759E-01
1.3267200E-01 -6.32118645087E-07 -4.67636313554E-05 6.67273429179E-04 5.55074974385E-01
5.9239000E-02 1.53390937271E-07 9.29256164082E-06 -5.73696862924E-05 1.50153059827E-01
Ge s
5.8335300E-01 1.00000000000E+00
Ge s
2.9343900E-01 1.00000000000E+00
Ge s
1.3267200E-01 1.00000000000E+00
Ge s
5.9239000E-02 1.00000000000E+00
Ge s
2.4274000E-02 1.00000000000E+00
Ge p
3.2314970E+04 1.22980997306E-04 -4.74161982023E-05 9.25309124375E-06
7.6482002E+03 4.64931083481E-04 -1.79403665677E-04 3.51730927547E-05
2.4842114E+03 2.13311188140E-03 -8.27604767834E-04 1.61534007445E-04
9.5100305E+02 8.34809366975E-03 -3.25503394030E-03 6.38640661130E-04
4.0404833E+02 2.84401966152E-02 -1.12430208279E-02 2.19913163491E-03
1.8460354E+02 8.09210235661E-02 -3.27382856690E-02 6.45011968619E-03
8.8964128E+01 1.83915621052E-01 -7.74154855180E-02 1.52374864153E-02
4.4447742E+01 3.10703318511E-01 -1.37159823091E-01 2.73481949660E-02
2.2799075E+01 3.42452618625E-01 -1.56952985008E-01 3.10461966037E-02
1.1835928E+01 1.92240828290E-01 -9.09313302716E-03 -4.06970123110E-04
6.0112940E+00 3.96749841225E-02 2.91896680321E-01 -7.04423853685E-02
2.9957840E+00 2.31554905650E-03 4.62073875177E-01 -1.11146227208E-01
1.4695700E+00 7.91369300084E-04 3.11305933554E-01 -9.66671021960E-02
6.9068100E-01 -2.30526710528E-05 6.63627168849E-02 6.38838242652E-02
2.8616000E-01 4.29727251903E-05 1.97831263109E-03 3.66907265696E-01
1.1774200E-01 -2.08632057456E-05 7.16370925743E-04 4.95589493781E-01
4.7385000E-02 4.65697876057E-06 -3.02403769439E-05 2.38994997278E-01
Ge p
6.9068100E-01 1.00000000000E+00
Ge p
2.8616000E-01 1.00000000000E+00
Ge p
1.1774200E-01 1.00000000000E+00
Ge p
4.7385000E-02 1.00000000000E+00
Ge p
1.7593000E-02 1.00000000000E+00
Ge d
1.2267982E+03 9.08760411412E-05
3.7123223E+02 7.90853788793E-04
1.4489099E+02 4.49896636392E-03
6.4604130E+01 1.80616859952E-02
3.1039737E+01 5.38473389520E-02
1.5643870E+01 1.25151966110E-01
8.1258220E+00 2.18012629769E-01
4.2397620E+00 2.84928299354E-01
2.1863860E+00 2.89502588855E-01
1.1038710E+00 2.17201034348E-01
5.3381100E-01 1.00260686314E-01
2.3135500E-01 1.74624724436E-02
9.5300000E-02 2.41396371372E-04
Ge d
1.1038710E+00 1.00000000000E+00
Ge d
5.3381100E-01 1.00000000000E+00
Ge d
2.3135500E-01 1.00000000000E+00
Ge d
9.5300000E-02 1.00000000000E+00
Ge d
3.6400000E-02 1.00000000000E+00
Ge f
6.7090000E-01 1.00000000000E+00
Ge f
3.2970000E-01 1.00000000000E+00
Ge f
1.6300000E-01 1.00000000000E+00
Ge f
7.0500000E-02 1.00000000000E+00
Ge g
7.0340000E-01 1.00000000000E+00
Ge g
3.1600000E-01 1.00000000000E+00
Ge g
1.4600000E-01 1.00000000000E+00
Ge h
5.8150000E-01 1.00000000000E+00
Ge h
3.2000000E-01 1.00000000000E+00
end
basis "As_aug-cc-pv5z_fi_sf_fw" SPHERICAL
As s
1.3750753E+08 9.41566397519E-06 -3.04685665556E-06 1.19174402241E-06 -3.31155784043E-07
2.0515052E+07 4.03382254492E-05 -1.30291782492E-05 5.09009717553E-06 -1.41349639167E-06
4.6487164E+06 9.83113993375E-05 -3.17992801884E-05 1.24489251819E-05 -3.45893294016E-06
1.3112646E+06 2.23985546112E-04 -7.22908113520E-05 2.82606083313E-05 -7.84468840009E-06
4.2618586E+05 4.82784388169E-04 -1.55839460011E-04 6.11067942583E-05 -1.69770120655E-05
1.5323706E+05 1.05959992874E-03 -3.40815754955E-04 1.33343525515E-04 -3.70013811535E-05
5.9459404E+04 2.38691158793E-03 -7.69123910491E-04 3.01724856448E-04 -8.38188080679E-05
2.4492812E+04 5.56243291902E-03 -1.79550927943E-03 7.02868324849E-04 -1.95057432734E-04
1.0590253E+04 1.30653979792E-02 -4.26092276739E-03 1.67226683777E-03 -4.64691583911E-04
4.7697841E+03 3.00710799961E-02 -9.95409768696E-03 3.90690545702E-03 -1.08486401984E-03
2.2263698E+03 6.55862929542E-02 -2.24138260794E-02 8.84164384519E-03 -2.45865739668E-03
1.0730862E+03 1.30558185424E-01 -4.71576906468E-02 1.87115879296E-02 -5.20401449051E-03
5.3250059E+02 2.23674485343E-01 -9.00571479748E-02 3.62958723778E-02 -1.01273064487E-02
2.7129755E+02 2.98362328367E-01 -1.45161181402E-01 5.99814567071E-02 -1.67744052933E-02
1.4131195E+02 2.60114795508E-01 -1.70463264380E-01 7.38615298293E-02 -2.08437847119E-02
7.4584433E+01 1.12494579580E-01 -5.87238115145E-02 2.62858656551E-02 -7.39807772946E-03
3.8298338E+01 1.44443691044E-02 2.67349422309E-01 -1.48368374702E-01 4.32138190612E-02
2.0469130E+01 1.47256281538E-04 5.22275025261E-01 -3.96988092151E-01 1.22217396418E-01
1.0939578E+01 1.87278154734E-04 3.27153529814E-01 -3.25087134528E-01 1.02562975755E-01
5.5903670E+00 -1.13595868446E-04 5.67359591934E-02 2.25693316415E-01 -8.41839420978E-02
2.8828590E+00 -1.36502992409E-07 1.79875448671E-03 6.48027212448E-01 -2.82847141579E-01
1.4660860E+00 -2.03459386302E-05 1.28583774625E-03 3.99717054106E-01 -3.27792483984E-01
6.7483900E-01 6.54219549375E-06 -2.34640044135E-04 4.45432207406E-02 1.09127759759E-02
3.4639900E-01 -3.60855430826E-06 1.17805665931E-04 -2.11898288790E-03 5.17720336471E-01
1.5928900E-01 1.45780467586E-06 -5.47267409456E-05 8.95936518222E-04 5.45260989371E-01
7.2109000E-02 -3.36620206935E-07 9.61245197122E-06 -6.08295676309E-05 1.40092122475E-01
As s
6.7483900E-01 1.00000000000E+00
As s
3.4639900E-01 1.00000000000E+00
As s
1.5928900E-01 1.00000000000E+00
As s
7.2109000E-02 1.00000000000E+00
As s
2.9418000E-02 1.00000000000E+00
As p
3.4166161E+04 1.31088291885E-04 -5.12979881239E-05 1.13187251546E-05
8.0865608E+03 4.85247807833E-04 -1.90090075682E-04 4.19576018486E-05
2.6265114E+03 2.20234902157E-03 -8.67384508316E-04 1.91519344213E-04
1.0053950E+03 8.56108710559E-03 -3.38975258731E-03 7.49051740571E-04
4.2712735E+02 2.90736224973E-02 -1.16722364717E-02 2.58298284318E-03
1.9515113E+02 8.24863747324E-02 -3.39145454028E-02 7.52701269719E-03
9.4054308E+01 1.86804110849E-01 -7.99382582035E-02 1.78223475693E-02
4.6999880E+01 3.13681437284E-01 -1.40975071274E-01 3.16382458598E-02
2.4117457E+01 3.41178641328E-01 -1.58254140183E-01 3.56559480478E-02
1.2519982E+01 1.87290726451E-01 -1.16695873349E-03 -3.36651356272E-03
6.3573250E+00 3.74464353594E-02 3.06122733939E-01 -8.29542180155E-02
3.1680520E+00 2.13873428545E-03 4.70276734805E-01 -1.33874822202E-01
1.5534810E+00 7.13825358172E-04 2.97103119045E-01 -1.00197606863E-01
7.1032500E-01 -4.86428022126E-05 5.25430679579E-02 1.08483353088E-01
3.2095500E-01 4.33086574649E-05 1.15322065387E-04 3.97581945429E-01
1.3935700E-01 -2.41246705955E-05 1.21635050971E-03 4.59892216994E-01
5.8410000E-02 4.26953649439E-06 -8.09439905865E-05 2.06840805080E-01
As p
7.1032500E-01 1.00000000000E+00
As p
3.2095500E-01 1.00000000000E+00
As p
1.3935700E-01 1.00000000000E+00
As p
5.8410000E-02 1.00000000000E+00
As p
2.2043000E-02 1.00000000000E+00
As d
1.4244506E+03 8.13513821975E-05
4.3106676E+02 7.03134155198E-04
1.6812864E+02 4.03640544750E-03
7.4866724E+01 1.65689374695E-02
3.5945855E+01 5.06259648015E-02
1.8098474E+01 1.20642836337E-01
9.4057800E+00 2.15734929451E-01
4.9239040E+00 2.87598661928E-01
2.5564930E+00 2.94575448572E-01
1.3042330E+00 2.16900164454E-01
6.3711800E-01 9.42119778311E-02
2.7579500E-01 1.47751256785E-02
1.1530000E-01 2.19959905633E-04
As d
1.3042330E+00 1.00000000000E+00
As d
6.3711800E-01 1.00000000000E+00
As d
2.7579500E-01 1.00000000000E+00
As d
1.1530000E-01 1.00000000000E+00
As d
4.8800000E-02 1.00000000000E+00
As f
7.5990000E-01 1.00000000000E+00
As f
3.8590000E-01 1.00000000000E+00
As f
1.9600000E-01 1.00000000000E+00
As f
8.9900000E-02 1.00000000000E+00
As g
8.0920000E-01 1.00000000000E+00
As g
3.7000000E-01 1.00000000000E+00
As g
1.6550000E-01 1.00000000000E+00
As h
6.7730000E-01 1.00000000000E+00
As h
3.6680000E-01 1.00000000000E+00
end
basis "Se_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Se s
1.5443225E+08 9.06806964143E-06 -2.94967943865E-06 1.16568691671E-06 -3.42636648995E-07
2.3129212E+07 4.09003589728E-05 -1.32743658477E-05 5.23955203569E-06 -1.53926984087E-06
5.2617929E+06 9.93799587621E-05 -3.23084950964E-05 1.27775927189E-05 -3.75535230043E-06
1.4888167E+06 2.25335854324E-04 -7.31093068142E-05 2.88751973568E-05 -8.48002756434E-06
4.8465656E+05 4.80832367958E-04 -1.56100899051E-04 6.18342260767E-05 -1.81713842207E-05
1.7427063E+05 1.04265877463E-03 -3.37313523211E-04 1.33345758111E-04 -3.91482040158E-05
6.7529090E+04 2.31630407462E-03 -7.50684392780E-04 2.97543586979E-04 -8.74330624252E-05
2.7750837E+04 5.33563833262E-03 -1.73118760643E-03 6.84782589315E-04 -2.01048093014E-04
1.1964216E+04 1.24449581889E-02 -4.07752930321E-03 1.61685336047E-03 -4.75265662215E-04
5.3707148E+03 2.86094510660E-02 -9.50630698422E-03 3.76973152931E-03 -1.10738826890E-03
2.4973194E+03 6.26385905726E-02 -2.14617826874E-02 8.55150614238E-03 -2.51542939552E-03
1.1987679E+03 1.25679305600E-01 -4.54072126271E-02 1.81964074625E-02 -5.35350459773E-03
5.9258026E+02 2.17946075783E-01 -8.74171680619E-02 3.55619462160E-02 -1.04966976415E-02
3.0097708E+02 2.96327813113E-01 -1.42671407078E-01 5.94739604649E-02 -1.75946869745E-02
1.5646024E+02 2.66761539757E-01 -1.72088149762E-01 7.51326217905E-02 -2.24320110820E-02
8.2476086E+01 1.21819839631E-01 -7.04574475274E-02 3.20056109696E-02 -9.54690251614E-03
4.2270887E+01 1.70455878424E-02 2.47797578910E-01 -1.38198053126E-01 4.25810912107E-02
2.2630220E+01 1.99069878077E-05 5.18961590289E-01 -3.92226492150E-01 1.27892146366E-01
1.2122374E+01 2.94177585159E-04 3.44487053511E-01 -3.46075583803E-01 1.16064138512E-01
6.2491700E+00 -1.67454860495E-04 6.50789326460E-02 1.91824010944E-01 -7.59265223626E-02
3.2426780E+00 2.81174467187E-05 2.24061628488E-03 6.49088412643E-01 -3.01203321694E-01
1.6663620E+00 -3.76300251295E-05 1.37451187371E-03 4.22732092400E-01 -3.62606642828E-01
7.8726400E-01 1.56752880662E-05 -2.65988877808E-04 5.17385801492E-02 1.83178747119E-02
4.0297200E-01 -8.06714723965E-06 1.14382603582E-04 -1.58904891365E-03 5.39569398993E-01
1.8709600E-01 3.24478474798E-06 -6.02144645068E-05 1.00291784846E-03 5.42560025061E-01
8.4706000E-02 -7.32165728629E-07 9.21196211195E-06 -3.80726096225E-05 1.30635595050E-01
Se s
7.8726400E-01 1.00000000000E+00
Se s
4.0297200E-01 1.00000000000E+00
Se s
1.8709600E-01 1.00000000000E+00
Se s
8.4706000E-02 1.00000000000E+00
Se s
3.3935000E-02 1.00000000000E+00
Se p
3.6511337E+04 1.37755555634E-04 -5.46841807710E-05 1.31961571593E-05
8.6405510E+03 4.97700963816E-04 -1.97830852946E-04 4.76600150077E-05
2.8056911E+03 2.23227902109E-03 -8.91949424370E-04 2.15461936669E-04
1.0734961E+03 8.62173270000E-03 -3.46452973141E-03 8.35766668501E-04
4.5577475E+02 2.92390230771E-02 -1.19120912784E-02 2.88426969858E-03
2.0809432E+02 8.29515624831E-02 -3.46277784233E-02 8.39168922258E-03
1.0023111E+02 1.87894565998E-01 -8.16456343172E-02 1.99333776794E-02
5.0073522E+01 3.15063872925E-01 -1.43958130869E-01 3.52746064932E-02
2.5700262E+01 3.40723401159E-01 -1.59997291536E-01 3.95972206697E-02
1.3346792E+01 1.85207211781E-01 2.82434557291E-03 -5.46683542495E-03
6.7870510E+00 3.65804808374E-02 3.14874654033E-01 -9.34393731563E-02
3.3916540E+00 2.07023511673E-03 4.75818409551E-01 -1.53386510841E-01
1.6703270E+00 6.52798736025E-04 2.86309441792E-01 -1.01008935082E-01
7.5259900E-01 -5.77180955266E-05 4.49965761412E-02 1.57907434997E-01
3.4681300E-01 3.67088486607E-05 -4.79475394884E-04 4.32188526603E-01
1.5185500E-01 -2.46217183717E-05 1.36930548739E-03 4.35312164014E-01
6.3856000E-02 3.43781156647E-06 -8.28491464003E-05 1.54275621214E-01
Se p
7.5259900E-01 1.00000000000E+00
Se p
3.4681300E-01 1.00000000000E+00
Se p
1.5185500E-01 1.00000000000E+00
Se p
6.3856000E-02 1.00000000000E+00
Se p
2.4975000E-02 1.00000000000E+00
Se d
1.6350663E+03 7.40071902872E-05
4.9467266E+02 6.34578344017E-04
1.9284388E+02 3.66538073921E-03
8.5782195E+01 1.53236010019E-02
4.1149966E+01 4.79155590139E-02
2.0678170E+01 1.17055642807E-01
1.0726386E+01 2.14850799880E-01
5.6124540E+00 2.91714774905E-01
2.9203760E+00 2.99835960987E-01
1.4981840E+00 2.14972039079E-01
7.3599900E-01 8.74548246045E-02
3.1600400E-01 1.23416884095E-02
1.3310000E-01 1.60628927498E-04
Se d
1.4981840E+00 1.00000000000E+00
Se d
7.3599900E-01 1.00000000000E+00
Se d
3.1600400E-01 1.00000000000E+00
Se d
1.3310000E-01 1.00000000000E+00
Se d
5.4800000E-02 1.00000000000E+00
Se f
8.4420000E-01 1.00000000000E+00
Se f
4.2110000E-01 1.00000000000E+00
Se f
2.1000000E-01 1.00000000000E+00
Se f
9.9200000E-02 1.00000000000E+00
Se g
8.6590000E-01 1.00000000000E+00
Se g
3.8500000E-01 1.00000000000E+00
Se g
1.8300000E-01 1.00000000000E+00
Se h
7.2350000E-01 1.00000000000E+00
Se h
4.0200000E-01 1.00000000000E+00
end
basis "Br_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Br s
1.6573515E+08 9.34437575213E-06 -3.05445717006E-06 1.21908374862E-06 -3.75023882624E-07
2.4774379E+07 4.31772904992E-05 -1.40800323080E-05 5.61361248679E-06 -1.72624174384E-06
5.6282020E+06 1.04874659787E-04 -3.42603898541E-05 1.36827886464E-05 -4.20864028277E-06
1.5918997E+06 2.37078541366E-04 -7.73119636441E-05 3.08433425357E-05 -9.48202207350E-06
5.1826380E+05 5.02622570570E-04 -1.64049642016E-04 6.56183086540E-05 -2.01809994566E-05
1.8649092E+05 1.07973862225E-03 -3.51279223844E-04 1.40276444786E-04 -4.31118677456E-05
7.2332493E+04 2.37052607742E-03 -7.72621669444E-04 3.09273427418E-04 -9.51119628332E-05
2.9761135E+04 5.39324832751E-03 -1.75950767420E-03 7.03084742713E-04 -2.16077572860E-04
1.2851712E+04 1.24414749294E-02 -4.09793711913E-03 1.64123901928E-03 -5.04924503531E-04
5.7809430E+03 2.83502231873E-02 -9.46688220347E-03 3.79226421201E-03 -1.16607031625E-03
2.6950098E+03 6.16462448427E-02 -2.12169880917E-02 8.53856534999E-03 -2.62882180150E-03
1.2976604E+03 1.23136771914E-01 -4.46366454441E-02 1.80670273912E-02 -5.56367905912E-03
6.4363493E+02 2.13522318024E-01 -8.57122733373E-02 3.52060978682E-02 -1.08778401896E-02
3.2795194E+02 2.92797472452E-01 -1.40352055151E-01 5.90538234520E-02 -1.82867442830E-02
1.7092262E+02 2.69679785452E-01 -1.72191187243E-01 7.57992009285E-02 -2.36935038461E-02
9.0250141E+01 1.28730080284E-01 -7.87339199153E-02 3.61881965899E-02 -1.13095797798E-02
4.6292467E+01 1.93819513384E-02 2.31247198912E-01 -1.29854761955E-01 4.18852847625E-02
2.4848661E+01 -8.42910797716E-05 5.14400560916E-01 -3.87652488971E-01 1.32470448063E-01
1.3347137E+01 3.95457815911E-04 3.58793407075E-01 -3.63530938261E-01 1.28123462000E-01
6.9482580E+00 -2.21848812370E-04 7.31138005981E-02 1.60909432641E-01 -6.68277386660E-02
3.6250750E+00 5.73126296873E-05 2.96137450890E-03 6.47980686132E-01 -3.16180151850E-01
1.8821530E+00 -5.61291039611E-05 1.36525406260E-03 4.43567915152E-01 -3.93796810037E-01
9.1082200E-01 2.53585831210E-05 -2.50746519994E-04 5.95633811788E-02 2.14644732249E-02
4.6395700E-01 -1.23979479482E-05 8.40714062627E-05 -8.75707144499E-04 5.56609890154E-01
2.1693300E-01 5.00554329590E-06 -5.69007357833E-05 1.10382541510E-03 5.41420839653E-01
9.8406000E-02 -1.11105763240E-06 6.65965016594E-06 -1.31474465616E-05 1.25360433885E-01
Br s
9.1082200E-01 1.00000000000E+00
Br s
4.6395700E-01 1.00000000000E+00
Br s
2.1693300E-01 1.00000000000E+00
Br s
9.8406000E-02 1.00000000000E+00
Br s
3.9106000E-02 1.00000000000E+00
Br p
3.9391530E+04 1.42970877974E-04 -5.75357102054E-05 1.48747435295E-05
9.3252225E+03 5.02098079343E-04 -2.02363912250E-04 5.22014034412E-05
3.0289943E+03 2.21958744955E-03 -8.99181419242E-04 2.32742325552E-04
1.1595145E+03 8.49298068952E-03 -3.46065161619E-03 8.93969898018E-04
4.9268131E+02 2.87026959718E-02 -1.18555529819E-02 3.07620384406E-03
2.2517451E+02 8.13759916967E-02 -3.44396967511E-02 8.93885396226E-03
1.0859326E+02 1.84883604382E-01 -8.14344435360E-02 2.13157201379E-02
5.4336079E+01 3.12080899554E-01 -1.44588577419E-01 3.79576333751E-02
2.7936650E+01 3.41651032233E-01 -1.62897278429E-01 4.32969913689E-02
1.4539626E+01 1.89810987820E-01 -2.98053575151E-03 -4.54715294159E-03
7.4213070E+00 3.88692291877E-02 3.11329702808E-01 -9.96893444522E-02
3.7303890E+00 2.18401461284E-03 4.79467073718E-01 -1.68959892538E-01
1.8541270E+00 6.64929494165E-04 2.87298882801E-01 -1.06621180510E-01
8.4533700E-01 -7.69702622079E-05 4.49300323177E-02 1.82942942531E-01
3.9215200E-01 3.84395569591E-05 -1.75486748689E-04 4.48690831129E-01
1.7276700E-01 -2.90667814427E-05 1.42508749161E-03 4.18813877800E-01
7.2908000E-02 3.41601760211E-06 -4.19697767137E-05 1.34455062868E-01
Br p
8.4533700E-01 1.00000000000E+00
Br p
3.9215200E-01 1.00000000000E+00
Br p
1.7276700E-01 1.00000000000E+00
Br p
7.2908000E-02 1.00000000000E+00
Br p
2.9052000E-02 1.00000000000E+00
Br d
1.8506354E+03 6.90533507291E-05
5.5707125E+02 5.92903393222E-04
2.1648687E+02 3.45029271136E-03
9.6138850E+01 1.45989358370E-02
4.6126380E+01 4.62514316622E-02
2.3201164E+01 1.14489115491E-01
1.2055926E+01 2.13518296861E-01
6.3255450E+00 2.94073419527E-01
3.3049220E+00 3.03787453024E-01
1.7042530E+00 2.13450230177E-01
8.3994000E-01 8.22167597695E-02
3.5695300E-01 1.06020262180E-02
1.5200000E-01 1.18469040211E-04
Br d
1.7042530E+00 1.00000000000E+00
Br d
8.3994000E-01 1.00000000000E+00
Br d
3.5695300E-01 1.00000000000E+00
Br d
1.5200000E-01 1.00000000000E+00
Br d
7.8100000E-02 1.00000000000E+00
Br f
9.6270000E-01 1.00000000000E+00
Br f
4.9550000E-01 1.00000000000E+00
Br f
2.5500000E-01 1.00000000000E+00
Br f
1.3880000E-01 1.00000000000E+00
Br g
9.7680000E-01 1.00000000000E+00
Br g
4.3900000E-01 1.00000000000E+00
Br g
2.1900000E-01 1.00000000000E+00
Br h
8.1930000E-01 1.00000000000E+00
Br h
4.9100000E-01 1.00000000000E+00
end
basis "Kr_aug-cc-pv5z_fi_sf_fw" SPHERICAL
Kr s
1.8282209E+08 9.08240165084E-06 -2.98372264152E-06 1.20230743473E-06 -3.84196968202E-07
2.7356156E+07 4.42348231535E-05 -1.44913132097E-05 5.83325372630E-06 -1.86300535017E-06
6.2211704E+06 1.07631487418E-04 -3.53279935466E-05 1.42430899360E-05 -4.55081460135E-06
1.7602779E+06 2.42661645179E-04 -7.95239722029E-05 3.20306728748E-05 -1.02267578358E-05
5.7319382E+05 5.10779197319E-04 -1.67591246564E-04 6.76683503121E-05 -2.16196213841E-05
2.0625845E+05 1.08603261205E-03 -3.55267085460E-04 1.43240663618E-04 -4.57191170711E-05
8.0026669E+04 2.35119168986E-03 -7.70569757266E-04 3.11408199909E-04 -9.94902298815E-05
3.2939084E+04 5.27929541057E-03 -1.73127810813E-03 6.98554687926E-04 -2.22953053249E-04
1.4222633E+04 1.20622080430E-02 -3.99206336771E-03 1.61422040987E-03 -5.15899203765E-04
6.3930707E+03 2.73568982560E-02 -9.17292557493E-03 3.71009144146E-03 -1.18475440178E-03
2.9764538E+03 5.94787177822E-02 -2.05356580451E-02 8.34231359443E-03 -2.66812025378E-03
1.4305254E+03 1.19309854307E-01 -4.33074411411E-02 1.76938136473E-02 -5.65833086773E-03
7.0792621E+02 2.08758996824E-01 -8.36379861404E-02 3.46581918079E-02 -1.11253950305E-02
3.5984847E+02 2.90666260273E-01 -1.38331824020E-01 5.87027949932E-02 -1.88753075257E-02
1.8714965E+02 2.74523182558E-01 -1.73132479807E-01 7.67781580903E-02 -2.49429084180E-02
9.8634523E+01 1.36406633407E-01 -8.72123875687E-02 4.05217768994E-02 -1.31402182950E-02
5.0547869E+01 2.18342394159E-02 2.16001218362E-01 -1.22182402797E-01 4.08832865052E-02
2.7167004E+01 -1.58119223275E-04 5.10121712273E-01 -3.83744091166E-01 1.36489941737E-01
1.4615098E+01 4.83419480676E-04 3.71742358682E-01 -3.79204528736E-01 1.39051914607E-01
7.6513520E+00 -2.68963967043E-04 8.06149916974E-02 1.37171750709E-01 -5.87447558567E-02
3.9972630E+00 8.17785363123E-05 3.52332854514E-03 6.52151818905E-01 -3.34570407569E-01
2.0858530E+00 -7.14732431113E-05 1.37692191217E-03 4.56857499213E-01 -4.20227570569E-01
1.0147970E+00 3.39054600995E-05 -2.73572237109E-04 6.29808383881E-02 3.76340564790E-02
5.1978800E-01 -1.64238126512E-05 7.56731515674E-05 -6.51003384003E-04 5.74877872410E-01
2.4510300E-01 6.66299489098E-06 -6.18228225362E-05 1.27443559389E-03 5.31890675133E-01
1.1189600E-01 -1.46351372188E-06 6.25409933133E-06 -7.88334514735E-06 1.17339904905E-01
Kr s
1.0147970E+00 1.00000000000E+00
Kr s
5.1978800E-01 1.00000000000E+00
Kr s
2.4510300E-01 1.00000000000E+00
Kr s
1.1189600E-01 1.00000000000E+00
Kr s
4.4277000E-02 1.00000000000E+00
Kr p
4.2993056E+04 1.46328656986E-04 -5.96787467971E-05 1.62075068810E-05
1.0173723E+04 4.98512331837E-04 -2.03651083897E-04 5.51699444503E-05
3.3031057E+03 2.17104787428E-03 -8.91394263576E-04 2.42401791883E-04
1.2635400E+03 8.24541306768E-03 -3.40549797845E-03 9.23941132754E-04
5.3636546E+02 2.78724106776E-02 -1.16660963974E-02 3.18049126441E-03
2.4487617E+02 7.93185217100E-02 -3.40124768744E-02 9.27341600581E-03
1.1799117E+02 1.81484872169E-01 -8.09750379143E-02 2.22786851681E-02
5.9021248E+01 3.09233032814E-01 -1.45183219511E-01 4.00573341116E-02
3.0356067E+01 3.43165813420E-01 -1.66099189321E-01 4.64679316982E-02
1.5819977E+01 1.94829335059E-01 -9.34219696466E-03 -3.16196476415E-03
8.1045800E+00 4.13365787436E-02 3.07123030070E-01 -1.04236182225E-01
4.0979640E+00 2.33131015819E-03 4.82751270686E-01 -1.81979101757E-01
2.0560610E+00 6.72892944293E-04 2.89250026347E-01 -1.11472319300E-01
9.5214500E-01 -8.80613142064E-05 4.55561954227E-02 2.00196987563E-01
4.4477400E-01 4.99112305990E-05 -4.08313768242E-04 4.57573841642E-01
1.9749600E-01 -2.33008577656E-05 8.83290514602E-04 4.06664438427E-01
8.3823000E-02 6.18337298641E-06 -1.75735501161E-04 1.25202169174E-01
Kr p
9.5214500E-01 1.00000000000E+00
Kr p
4.4477400E-01 1.00000000000E+00
Kr p
1.9749600E-01 1.00000000000E+00
Kr p
8.3823000E-02 1.00000000000E+00
Kr p
3.3129000E-02 1.00000000000E+00
Kr d
2.0674360E+03 6.52999587637E-05
6.2569371E+02 5.48340146830E-04
2.4394679E+02 3.18218813299E-03
1.0842373E+02 1.36201831899E-02
5.2005216E+01 4.39908095212E-02
2.6115405E+01 1.11233749226E-01
1.3546748E+01 2.12068984833E-01
7.1058100E+00 2.96652738187E-01
3.7215540E+00 3.07600899424E-01
1.9291200E+00 2.12382514195E-01
9.5582600E-01 7.87177331936E-02
4.0519700E-01 9.65356540424E-03
1.7410000E-01 1.14161201791E-04
Kr d
1.9291200E+00 1.00000000000E+00
Kr d
9.5582600E-01 1.00000000000E+00
Kr d
4.0519700E-01 1.00000000000E+00
Kr d
1.7410000E-01 1.00000000000E+00
Kr d
1.0140000E-01 1.00000000000E+00
Kr f
1.0940000E+00 1.00000000000E+00
Kr f
5.8700000E-01 1.00000000000E+00
Kr f
3.1500000E-01 1.00000000000E+00
Kr f
1.7840000E-01 1.00000000000E+00
Kr g
1.1040000E+00 1.00000000000E+00
Kr g
5.0100000E-01 1.00000000000E+00
Kr g
2.5500000E-01 1.00000000000E+00
Kr h
9.3030000E-01 1.00000000000E+00
Kr h
5.8000000E-01 1.00000000000E+00
end
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