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NWChem/contrib/basissets/Dyall_DMD/aug-cc-pv5z_pt_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_pt_sf_fw" SPHERICAL
H s
4.0200000E+02 2.76611991779E-04
6.0240000E+01 2.16554231548E-03
1.3730000E+01 1.12043037550E-02
3.9050000E+00 4.48847430714E-02
1.2830000E+00 1.42309101921E-01
4.6550000E-01 3.30984450916E-01
1.8110000E-01 4.36258842320E-01
7.2790000E-02 1.76431118100E-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_pt_sf_fw" SPHERICAL
He s
1.1450000E+03 3.51171511290E-04
1.7170000E+02 2.77301072281E-03
3.9070000E+01 1.42635949995E-02
1.1040000E+01 5.55911714549E-02
3.5660000E+00 1.62117718359E-01
1.2400000E+00 3.32204243459E-01
4.4730000E-01 4.19591614963E-01
1.6400000E-01 1.86102454175E-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_pt_sf_fw" SPHERICAL
B s
6.8260000E+04 1.36168981747E-05 -2.49799656549E-06
1.0230000E+04 1.62051231153E-04 -3.23875734556E-05
2.3280000E+03 9.58137016028E-04 -1.92243740922E-04
6.6040000E+02 4.07970643510E-03 -8.28967420868E-04
2.1620000E+02 1.44781829153E-02 -2.93893669122E-03
7.8600000E+01 4.40451191734E-02 -9.17322996839E-03
3.0980000E+01 1.13241848580E-01 -2.41565215551E-02
1.2960000E+01 2.33954904856E-01 -5.48181188895E-02
5.6590000E+00 3.53902766344E-01 -9.69720045398E-02
2.5560000E+00 3.01318373103E-01 -1.37455991643E-01
1.1750000E+00 8.74084938855E-02 -4.43052010166E-02
4.2490000E-01 2.81324944876E-03 3.24640267462E-01
1.7120000E-01 4.18929926414E-05 5.70311789380E-01
6.9130000E-02 7.80419548995E-05 2.43143571871E-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 8.44329602227E-04
1.5710000E+01 6.41943963864E-03
4.9360000E+00 2.80929594678E-02
1.7700000E+00 9.21522935361E-02
7.0080000E-01 2.24126988615E-01
2.9010000E-01 3.69852842816E-01
1.2110000E-01 3.74458557834E-01
4.9730000E-02 1.39191935762E-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_pt_sf_fw" SPHERICAL
C s
9.6770000E+04 1.55740119484E-05 -3.03127507631E-06
1.4500000E+04 1.65742950491E-04 -3.48886561838E-05
3.3000000E+03 9.86060755707E-04 -2.09139851431E-04
9.3580000E+02 4.21923446061E-03 -9.06532846439E-04
3.0620000E+02 1.49773110292E-02 -3.22134227874E-03
1.1130000E+02 4.55164399424E-02 -1.00420706864E-02
4.3900000E+01 1.16781635368E-01 -2.65277356456E-02
1.8400000E+01 2.40447726337E-01 -6.02575577283E-02
8.0540000E+00 3.58727327061E-01 -1.07190135046E-01
3.6370000E+00 2.93629272419E-01 -1.44548823732E-01
1.6560000E+00 7.74444780758E-02 -2.41590949517E-02
6.3330000E-01 2.28165258714E-03 3.52367113435E-01
2.5450000E-01 5.01971956863E-04 5.58576633035E-01
1.0190000E-01 3.53310289046E-05 2.24876468447E-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 8.93665746570E-04
2.4040000E+01 6.94175305172E-03
7.5710000E+00 3.14771968231E-02
2.7320000E+00 1.03526855355E-01
1.0850000E+00 2.38507295315E-01
4.4960000E-01 3.64031163279E-01
1.8760000E-01 3.54088290192E-01
7.6060000E-02 1.48353910821E-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_pt_sf_fw" SPHERICAL
N s
1.2920000E+05 1.85031969787E-05 -3.77406476648E-06
1.9350000E+04 1.72212927326E-04 -3.74403919534E-05
4.4040000E+03 1.01944595975E-03 -2.24056798068E-04
1.2480000E+03 4.37605052794E-03 -9.74337960275E-04
4.0800000E+02 1.55459189740E-02 -3.47215649266E-03
1.4820000E+02 4.71689271918E-02 -1.08024277637E-02
5.8500000E+01 1.20505071065E-01 -2.85504614034E-02
2.4590000E+01 2.45971359975E-01 -6.44978163325E-02
1.0810000E+01 3.61285000738E-01 -1.14676035234E-01
4.8820000E+00 2.86859320980E-01 -1.47780091954E-01
2.1950000E+00 6.98299907053E-02 -6.27821670640E-03
8.7150000E-01 1.73735428470E-03 3.72621383314E-01
3.5040000E-01 8.27671775636E-04 5.47261156229E-01
1.3970000E-01 4.85990656987E-06 2.10685209252E-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 8.95898525640E-04
3.4760000E+01 7.03842938748E-03
1.1000000E+01 3.25686240915E-02
3.9950000E+00 1.07643455484E-01
1.5870000E+00 2.43375205393E-01
6.5330000E-01 3.62517511153E-01
2.6860000E-01 3.47513786074E-01
1.0670000E-01 1.55112278965E-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_pt_sf_fw" SPHERICAL
O s
1.6420000E+05 2.23896262816E-05 -4.74367827126E-06
2.4590000E+04 1.82773808881E-04 -4.06427456045E-05
5.5920000E+03 1.06676987288E-03 -2.40398931822E-04
1.5820000E+03 4.59328539533E-03 -1.04859967767E-03
5.1610000E+02 1.63300733736E-02 -3.74695224250E-03
1.8720000E+02 4.94867259869E-02 -1.16422899775E-02
7.3930000E+01 1.25361825137E-01 -3.06494486558E-02
3.1220000E+01 2.52010412228E-01 -6.84364969910E-02
1.3810000E+01 3.62196161717E-01 -1.20645281169E-01
6.2560000E+00 2.78431803147E-01 -1.48220864516E-01
2.7760000E+00 6.32822782758E-02 1.08690214135E-02
1.1380000E+00 1.03739851991E-03 3.86426401323E-01
4.6000000E-01 1.13772468124E-03 5.36206899943E-01
1.8290000E-01 -3.65548220341E-05 2.00609696724E-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 9.35682646420E-04
4.6160000E+01 7.41743394583E-03
1.4580000E+01 3.49842274420E-02
5.2960000E+00 1.15389333746E-01
2.0940000E+00 2.55830002865E-01
8.4710000E-01 3.71386098098E-01
3.3680000E-01 3.43383633369E-01
1.2850000E-01 1.35331269518E-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_pt_sf_fw" SPHERICAL
F s
2.1140000E+05 2.57104645000E-05 -5.60859212477E-06
3.1660000E+04 1.84509942788E-04 -4.17519638363E-05
7.2020000E+03 1.05277264660E-03 -2.41486612364E-04
2.0400000E+03 4.52237228462E-03 -1.05194976874E-03
6.6640000E+02 1.60418290641E-02 -3.75220593139E-03
2.4200000E+02 4.86149125843E-02 -1.16597613893E-02
9.5530000E+01 1.23874122664E-01 -3.08941528809E-02
4.0230000E+01 2.51938013181E-01 -6.98484784771E-02
1.7720000E+01 3.64219024376E-01 -1.24135782525E-01
8.0050000E+00 2.78959557014E-01 -1.49858480788E-01
3.5380000E+00 6.32495242384E-02 1.75614131163E-02
1.4580000E+00 1.10248578417E-03 3.93437745327E-01
5.8870000E-01 1.25123935494E-03 5.31611150526E-01
2.3240000E-01 -3.47143607344E-05 1.95454071610E-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 1.02830038915E-03
5.7170000E+01 8.11561556577E-03
1.8130000E+01 3.81636852930E-02
6.6240000E+00 1.23896605714E-01
2.6220000E+00 2.66060095164E-01
1.0570000E+00 3.71679516883E-01
4.1760000E-01 3.32824414295E-01
1.5740000E-01 1.28590229919E-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_pt_sf_fw" SPHERICAL
Ne s
2.6270000E+05 2.98389073260E-05 -6.67820007839E-06
3.9350000E+04 1.90446675701E-04 -4.36898413636E-05
8.9550000E+03 1.05638624306E-03 -2.45777022314E-04
2.5380000E+03 4.51271144440E-03 -1.06476139479E-03
8.2990000E+02 1.59873680005E-02 -3.79767626039E-03
3.0150000E+02 4.83773088783E-02 -1.17766618572E-02
1.1900000E+02 1.23742995223E-01 -3.13809736097E-02
5.0000000E+01 2.53008837640E-01 -7.13264642282E-02
2.1980000E+01 3.65924127741E-01 -1.27451338731E-01
9.8910000E+00 2.78610340022E-01 -1.50742679114E-01
4.3270000E+00 6.12922001488E-02 2.60680117906E-02
1.8040000E+00 9.25081601429E-04 4.00676271198E-01
7.2880000E-01 1.35843120469E-03 5.25893443467E-01
2.8670000E-01 -3.75272267800E-05 1.89534313954E-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 1.07256187987E-03
7.0730000E+01 8.45620389231E-03
2.2480000E+01 3.98495013881E-02
8.2460000E+00 1.28215846307E-01
3.2690000E+00 2.70333998001E-01
1.3150000E+00 3.70820010619E-01
5.1580000E-01 3.28405066717E-01
1.9180000E-01 1.27686451583E-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_pt_sf_fw" SPHERICAL
Al s
3.2690000E+06 8.53346857403E-06 -2.19339144245E-06 5.10065235866E-07
4.8940000E+05 2.71639219485E-05 -6.87881322945E-06 1.58270017409E-06
1.1140000E+05 9.99485180978E-05 -2.51530247473E-05 5.85960923560E-06
3.1560000E+04 3.85626249039E-04 -9.86966610245E-05 2.27175497229E-05
1.0320000E+04 1.39854440128E-03 -3.61201204608E-04 8.37334311050E-05
3.7310000E+03 4.55502548977E-03 -1.19073570500E-03 2.74389110286E-04
1.4560000E+03 1.33645264877E-02 -3.52085795520E-03 8.15846380318E-04
6.0410000E+02 3.56641097180E-02 -9.58509185419E-03 2.21239524572E-03
2.6350000E+02 8.55266414696E-02 -2.37421146820E-02 5.52504171446E-03
1.1980000E+02 1.77014286801E-01 -5.29451462373E-02 1.23079140061E-02
5.6320000E+01 2.92289536992E-01 -1.00463737001E-01 2.38177301031E-02
2.7190000E+01 3.26985162936E-01 -1.50495783830E-01 3.60708265573E-02
1.3260000E+01 1.85549390114E-01 -1.17498009360E-01 2.99453416170E-02
6.0520000E+00 3.07099644614E-02 1.10687951401E-01 -3.17400584073E-02
2.9810000E+00 -5.11015529329E-04 4.12243241565E-01 -1.19502783375E-01
1.4760000E+00 1.47306833881E-03 4.55686468067E-01 -2.11606098363E-01
7.3340000E-01 -2.75841942647E-04 1.73876318042E-01 -1.55664277817E-01
2.4470000E-01 1.17353388275E-04 7.53415195377E-03 3.41747244438E-01
1.0880000E-01 -6.55319471101E-05 -1.62460978130E-03 6.11897753875E-01
4.6720000E-02 1.73870129490E-05 4.35845227776E-04 2.33303139443E-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 2.35829821108E-04 -4.19778243946E-05
3.4620000E+02 1.87724657029E-03 -3.40553616456E-04
1.1220000E+02 9.90529416396E-03 -1.77190817193E-03
4.2510000E+01 3.81214714648E-02 -6.99726965898E-03
1.7720000E+01 1.11279556403E-01 -2.03339669033E-02
7.8520000E+00 2.34481657044E-01 -4.48561965024E-02
3.5710000E+00 3.45117246185E-01 -6.42331224922E-02
1.6370000E+00 3.31076884243E-01 -7.51134134777E-02
7.3820000E-01 1.46934100916E-01 7.54638820170E-04
2.5770000E-01 1.21671093197E-02 2.87408522788E-01
9.7730000E-02 -8.75978047049E-04 5.42526187879E-01
3.6900000E-02 4.39661078404E-04 3.02793327265E-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_pt_sf_fw" SPHERICAL
Si s
3.9480000E+06 9.67636823822E-06 -2.56104825538E-06 6.61376772749E-07
5.9110000E+05 3.01143420906E-05 -7.86397174246E-06 2.01158483344E-06
1.3450000E+05 1.04090150675E-04 -2.69415605600E-05 6.97468771861E-06
3.8120000E+04 3.81500606015E-04 -1.00009501842E-04 2.55866248454E-05
1.2460000E+04 1.35468886092E-03 -3.58247506004E-04 9.23229452219E-05
4.5040000E+03 4.37938036696E-03 -1.17207873092E-03 3.00233000336E-04
1.7580000E+03 1.28308022125E-02 -3.46260204897E-03 8.91817522096E-04
7.2910000E+02 3.42671492840E-02 -9.42844436665E-03 2.41968219890E-03
3.1800000E+02 8.23327113268E-02 -2.33935471340E-02 6.05138181699E-03
1.4460000E+02 1.71601586362E-01 -5.24197519037E-02 1.35574915338E-02
6.7970000E+01 2.87187321964E-01 -1.00544019510E-01 2.65153031832E-02
3.2820000E+01 3.28968995857E-01 -1.52715896625E-01 4.08182864767E-02
1.6030000E+01 1.94952757031E-01 -1.25649616472E-01 3.56889385237E-02
7.3960000E+00 3.50171787200E-02 9.78153475356E-02 -3.14860293176E-02
3.6610000E+00 -5.39159728093E-04 4.15503215816E-01 -1.37019591497E-01
1.8230000E+00 1.59500693698E-03 4.66047689607E-01 -2.50876261055E-01
9.1470000E-01 -3.68893609390E-04 1.71518730774E-01 -1.55789365524E-01
3.3930000E-01 1.44433142491E-04 8.19759049137E-03 3.76248339228E-01
1.5000000E-01 -7.79799197844E-05 -9.78944443935E-04 6.15125386569E-01
6.4380000E-02 1.89291486912E-05 3.59461064456E-04 2.18760582841E-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 2.33149619147E-04 -4.91023015304E-05
4.2180000E+02 1.82777773280E-03 -3.91513481431E-04
1.3670000E+02 9.68413804112E-03 -2.05127178379E-03
5.1810000E+01 3.75893565464E-02 -8.15574858588E-03
2.1600000E+01 1.11241924181E-01 -2.41603802124E-02
9.5630000E+00 2.38193244386E-01 -5.40940928575E-02
4.3500000E+00 3.53538595758E-01 -7.92435743211E-02
2.0060000E+00 3.28356439664E-01 -8.84790190616E-02
9.2050000E-01 1.32174148986E-01 2.06075241612E-02
3.5000000E-01 1.03893779629E-02 3.30501791939E-01
1.3810000E-01 -5.70927923517E-05 5.16414169744E-01
5.3380000E-02 3.28923572694E-04 2.77593548530E-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_pt_sf_fw" SPHERICAL
P s
4.6660000E+06 1.09155362858E-05 -2.96031989179E-06 8.20269966503E-07
6.9860000E+05 3.34345021473E-05 -8.96163514949E-06 2.46451092500E-06
1.5900000E+05 1.10004381399E-04 -2.91776921357E-05 8.10657098450E-06
4.5040000E+04 3.85136245405E-04 -1.03124983814E-04 2.83585073784E-05
1.4720000E+04 1.33295080889E-03 -3.59701565858E-04 9.95499078460E-05
5.3230000E+03 4.27622690999E-03 -1.16779746766E-03 3.21469133360E-04
2.0760000E+03 1.25076039076E-02 -3.44523554147E-03 9.52897966541E-04
8.6110000E+02 3.33295408449E-02 -9.35849626180E-03 2.58153586522E-03
3.7570000E+02 8.02023034453E-02 -2.32504575988E-02 6.45873452576E-03
1.7080000E+02 1.67984522067E-01 -5.22958038116E-02 1.45478480458E-02
8.0290000E+01 2.83455346343E-01 -1.00952808517E-01 2.86020907798E-02
3.8770000E+01 3.30416897329E-01 -1.55076392724E-01 4.46947926050E-02
1.8930000E+01 2.01417047587E-01 -1.31689176026E-01 4.01899084122E-02
8.7960000E+00 3.77775541920E-02 9.15532138925E-02 -3.15751572906E-02
4.3580000E+00 -3.92332504050E-04 4.24406946937E-01 -1.54727368049E-01
2.1740000E+00 1.56419128182E-03 4.72531251174E-01 -2.83475200711E-01
1.0950000E+00 -4.08196110845E-04 1.62281461055E-01 -1.46069400486E-01
4.4000000E-01 1.50920608463E-04 8.15130598457E-03 4.04184541750E-01
1.9450000E-01 -8.13898931038E-05 -2.97964815791E-04 6.12792642966E-01
8.3760000E-02 1.78769357608E-05 2.93976225127E-04 2.09383642405E-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 2.55065529132E-04 -5.99773204922E-05
4.7630000E+02 1.97111452562E-03 -4.68336347765E-04
1.5440000E+02 1.04223987151E-02 -2.46675250906E-03
5.8510000E+01 4.04253942543E-02 -9.74504593505E-03
2.4400000E+01 1.19139745259E-01 -2.90517875832E-02
1.0800000E+01 2.52107403617E-01 -6.38076957525E-02
4.9130000E+00 3.66299317325E-01 -9.38654755710E-02
2.2690000E+00 3.15495160689E-01 -9.26651307333E-02
1.0430000E+00 1.04495105753E-01 5.62673541656E-02
4.3130000E-01 6.35913015775E-03 3.64590071136E-01
1.7670000E-01 9.00727197215E-04 4.87346722915E-01
7.0090000E-02 1.79500042611E-04 2.50896718810E-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_pt_sf_fw" SPHERICAL
S s
5.4810000E+06 1.21469984944E-05 -3.36283823213E-06 9.81313583738E-07
8.2060000E+05 3.67416407054E-05 -1.00704251604E-05 2.92025818838E-06
1.8670000E+05 1.16127523341E-04 -3.14784365120E-05 9.21198729360E-06
5.2880000E+04 3.88995275577E-04 -1.06102153820E-04 3.07630238776E-05
1.7250000E+04 1.31953339429E-03 -3.62455717470E-04 1.05714022676E-04
6.2260000E+03 4.18513955702E-03 -1.16280812598E-03 3.37455305348E-04
2.4290000E+03 1.21992026774E-02 -3.42040222466E-03 9.96955060606E-04
1.0070000E+03 3.24820660608E-02 -9.27965134752E-03 2.69897042916E-03
4.3950000E+02 7.81738355602E-02 -2.30591242678E-02 6.75051232362E-03
1.9980000E+02 1.64457812624E-01 -5.20142632983E-02 1.52635426053E-02
9.3920000E+01 2.79867288092E-01 -1.01123843134E-01 3.02044116653E-02
4.5340000E+01 3.31465685853E-01 -1.56820435570E-01 4.77626624144E-02
2.2150000E+01 2.07592771973E-01 -1.37318390008E-01 4.42034688357E-02
1.0340000E+01 4.09401310537E-02 8.53209733690E-02 -3.09584540288E-02
5.1190000E+00 -4.60288384307E-04 4.33000001923E-01 -1.70518693242E-01
2.5530000E+00 1.66138559936E-03 4.78761859188E-01 -3.11124075585E-01
1.2820000E+00 -5.10665203341E-04 1.53879858704E-01 -1.32272471129E-01
5.4500000E-01 1.85509928976E-04 7.62421616480E-03 4.28835622503E-01
2.4110000E-01 -9.83545638468E-05 3.75026311858E-04 6.10879806566E-01
1.0350000E-01 2.04317852272E-05 2.25573061591E-04 1.96943321466E-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 2.87282309641E-04 -7.30697215799E-05
5.2140000E+02 2.19506177934E-03 -5.60459129310E-04
1.6900000E+02 1.15428761283E-02 -2.95743862715E-03
6.4050000E+01 4.46136802455E-02 -1.15786413062E-02
2.6720000E+01 1.29869298167E-01 -3.44541300763E-02
1.1830000E+01 2.69416529828E-01 -7.36005561641E-02
5.3780000E+00 3.78260326341E-01 -1.07655836837E-01
2.4820000E+00 2.96004472766E-01 -8.73207701942E-02
1.1160000E+00 7.77840098117E-02 1.09475443322E-01
4.8480000E-01 2.21004251462E-03 4.03934652245E-01
2.0060000E-01 1.61625603437E-03 4.65400224593E-01
7.9510000E-02 2.36801242684E-05 1.92292681082E-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_pt_sf_fw" SPHERICAL
Cl s
6.4100000E+06 1.33571868208E-05 -3.76451644387E-06 1.14329426323E-06
9.5960000E+05 4.00177165363E-05 -1.11792962654E-05 3.37694935211E-06
2.1830000E+05 1.22103754205E-04 -3.37445651871E-05 1.02790865940E-05
6.1810000E+04 3.93340191960E-04 -1.09085324168E-04 3.29471416583E-05
2.0140000E+04 1.29931690695E-03 -3.62475900305E-04 1.10092154763E-04
7.2640000E+03 4.08156761568E-03 -1.15117354931E-03 3.47977969812E-04
2.8320000E+03 1.18299117476E-02 -3.36805078274E-03 1.02226110998E-03
1.1750000E+03 3.14499364604E-02 -9.11953952029E-03 2.76298091741E-03
5.1260000E+02 7.58562228904E-02 -2.27057591952E-02 6.92161837752E-03
2.3300000E+02 1.60264363110E-01 -5.13475517983E-02 1.57008584689E-02
1.0950000E+02 2.75452557489E-01 -1.00593205294E-01 3.12923289377E-02
5.2860000E+01 3.32251790068E-01 -1.57724782769E-01 5.01101356465E-02
2.5840000E+01 2.15009443090E-01 -1.43336080628E-01 4.80733429827E-02
1.2170000E+01 4.49202673043E-02 7.41695238001E-02 -2.80482162505E-02
6.0300000E+00 -1.51423609350E-04 4.32994776453E-01 -1.80216011604E-01
3.0120000E+00 1.60811889993E-03 4.87392218636E-01 -3.31964498315E-01
1.5110000E+00 -5.14501734820E-04 1.55000617449E-01 -1.26634778774E-01
6.6040000E-01 1.76490371496E-04 8.11507002458E-03 4.44797292851E-01
2.9260000E-01 -9.83384900729E-05 7.41920647564E-04 6.09242210558E-01
1.2540000E-01 1.87462334469E-05 2.24824037214E-04 1.89836434538E-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 2.91006239021E-04 -7.83987824512E-05
6.0370000E+02 2.18662060133E-03 -5.89731698363E-04
1.9560000E+02 1.15083343726E-02 -3.12465235434E-03
7.4150000E+01 4.46206084283E-02 -1.22424874151E-02
3.0940000E+01 1.30837865252E-01 -3.68729985550E-02
1.3690000E+01 2.73399282842E-01 -7.91631442338E-02
6.2290000E+00 3.83313452082E-01 -1.17242800181E-01
2.8780000E+00 2.90973752664E-01 -8.54652154818E-02
1.2820000E+00 7.01915594808E-02 1.40834989258E-01
5.6410000E-01 1.29834620336E-03 4.22088314976E-01
2.3480000E-01 1.82284798338E-03 4.45970006253E-01
9.3120000E-02 2.15478632332E-05 1.66797317505E-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_pt_sf_fw" SPHERICAL
Ar s
7.4010000E+06 1.46419805196E-05 -4.19097215894E-06 1.31410815213E-06
1.1080000E+06 4.35097596641E-05 -1.23593060380E-05 3.85771250200E-06
2.5210000E+05 1.29133361378E-04 -3.63076829184E-05 1.14188298718E-05
7.1380000E+04 4.00573627050E-04 -1.12760151131E-04 3.51923891851E-05
2.3260000E+04 1.28852338589E-03 -3.64508792963E-04 1.14355423815E-04
8.3900000E+03 3.99384070428E-03 -1.14139365073E-03 3.56474779076E-04
3.2710000E+03 1.15245048277E-02 -3.32585564106E-03 1.04269929332E-03
1.3570000E+03 3.05759333029E-02 -8.98277889688E-03 2.81208035735E-03
5.9200000E+02 7.38169512621E-02 -2.23839926086E-02 7.04805978864E-03
2.6910000E+02 1.56407354807E-01 -5.06793195809E-02 1.60158513629E-02
1.2650000E+02 2.71291717976E-01 -9.99959761493E-02 3.21330368423E-02
6.1030000E+01 3.32911764570E-01 -1.58455363633E-01 5.20738261805E-02
2.9860000E+01 2.21409786562E-01 -1.48460427567E-01 5.14458182138E-02
1.4170000E+01 4.90254459702E-02 6.38766787905E-02 -2.49468819114E-02
7.0220000E+00 3.78621651655E-05 4.32513390575E-01 -1.88309948741E-01
3.5110000E+00 1.65109027656E-03 4.95165267665E-01 -3.49530440067E-01
1.7580000E+00 -5.72079811682E-04 1.56434580789E-01 -1.21374228160E-01
7.8410000E-01 1.91883678993E-04 8.50640245753E-03 4.58012795290E-01
3.4800000E-01 -1.09397866669E-04 1.09204429851E-03 6.06778387368E-01
1.4910000E-01 2.00709642724E-05 2.21302726473E-04 1.84367492993E-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 2.94779837071E-04 -8.24270792053E-05
6.9350000E+02 2.17586691202E-03 -6.08058678563E-04
2.2470000E+02 1.14367457798E-02 -3.22446451498E-03
8.5170000E+01 4.45766222901E-02 -1.26835005268E-02
3.5530000E+01 1.31346509770E-01 -3.85191856833E-02
1.5730000E+01 2.76287149135E-01 -8.32016900984E-02
7.1650000E+00 3.87199028890E-01 -1.24380861209E-01
3.3220000E+00 2.86336368658E-01 -8.24845828618E-02
1.4780000E+00 6.54566675064E-02 1.64638833400E-01
6.5520000E-01 1.56513567117E-04 4.31150329831E-01
2.7510000E-01 1.13421191056E-03 4.28574615959E-01
1.0970000E-01 -2.51528840973E-04 1.54083483594E-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_pt_sf_fw" SPHERICAL
Ga s
1.0861522E+08 1.39478393324E-05 -4.45994854081E-06 1.70778421524E-06 -4.00776209282E-07
1.6264540E+07 3.87000645716E-05 -1.23778302568E-05 4.73526884221E-06 -1.11146303158E-06
3.7001116E+06 9.53921447684E-05 -3.05189996626E-05 1.17039549369E-05 -2.74576437030E-06
1.0471691E+06 2.13467610439E-04 -6.81412678674E-05 2.60868663130E-05 -6.12203680286E-06
3.4106757E+05 4.71885659362E-04 -1.50456726856E-04 5.77950798632E-05 -1.35536304602E-05
1.2277154E+05 1.05763446818E-03 -3.36118711309E-04 1.28761883519E-04 -3.02121285865E-05
4.7659578E+04 2.46357423260E-03 -7.84221599354E-04 3.01279176157E-04 -7.06457822767E-05
1.9633354E+04 5.89392001326E-03 -1.88233616324E-03 7.21434487600E-04 -1.69288893558E-04
8.4887347E+03 1.41173936656E-02 -4.55765449747E-03 1.75163134836E-03 -4.10896131819E-04
3.8231381E+03 3.28032777666E-02 -1.07691881078E-02 4.13930830686E-03 -9.71773287704E-04
1.7844755E+03 7.16767114617E-02 -2.43449938674E-02 9.40846239957E-03 -2.20879136682E-03
8.6005305E+02 1.41651865334E-01 -5.11283036906E-02 1.98832200655E-02 -4.67585891071E-03
4.2669867E+02 2.37867243390E-01 -9.65937704827E-02 3.82014086544E-02 -8.99543949314E-03
2.1726161E+02 3.04094891391E-01 -1.51856356534E-01 6.16729344225E-02 -1.45926853178E-02
1.1296987E+02 2.44510773449E-01 -1.66071891176E-01 7.09318284900E-02 -1.68605456446E-02
5.9449441E+01 9.10294418070E-02 -2.75516931071E-02 1.15426532503E-02 -2.80390459135E-03
3.0782256E+01 9.05381077338E-03 3.13904911257E-01 -1.73570406244E-01 4.29140826641E-02
1.6423212E+01 5.24597653270E-04 5.22346864387E-01 -4.05282547990E-01 1.04772522482E-01
8.7578890E+00 -6.65904710976E-05 2.84786315559E-01 -2.72250561763E-01 7.22301037024E-02
4.4096290E+00 7.45830726027E-06 4.10274006709E-02 2.96606883688E-01 -9.39462176994E-02
2.2494490E+00 -6.23233776447E-05 1.30575016459E-03 6.35347479916E-01 -2.28725095557E-01
1.1261150E+00 1.51353095272E-05 1.06999130342E-03 3.50196649297E-01 -2.47680991508E-01
5.1548600E-01 -1.12775999885E-05 -1.40270943473E-04 3.49814763838E-02 -1.28597553300E-02
2.4257800E-01 5.33027777427E-06 8.52452995532E-05 -1.04211279619E-03 4.45074666930E-01
1.0708600E-01 -2.20118967374E-06 -3.45670893673E-05 3.59304029749E-04 5.67667321648E-01
4.6988000E-02 5.46006115459E-07 7.82569465418E-06 -3.44316294959E-05 1.67216973610E-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 1.08957825162E-04 -4.13771054404E-05 6.71325192118E-06
7.6093842E+03 4.12907267515E-04 -1.56898040929E-04 2.57633898082E-05
2.4714744E+03 1.90417087472E-03 -7.27448710856E-04 1.17948476675E-04
9.4606363E+02 7.49329339333E-03 -2.87529778912E-03 4.72166284185E-04
4.0194711E+02 2.56979485431E-02 -9.99061454545E-03 1.62323298488E-03
1.8364688E+02 7.38856992479E-02 -2.93445391681E-02 4.83729407036E-03
8.8533264E+01 1.70973334932E-01 -7.05547009354E-02 1.15154825716E-02
4.4270355E+01 2.97367871771E-01 -1.28337846812E-01 2.14349935502E-02
2.2723083E+01 3.46464406667E-01 -1.57187038501E-01 2.56137557144E-02
1.1823141E+01 2.13608117907E-01 -3.74152284588E-02 5.71498098979E-03
6.0421350E+00 5.06509805315E-02 2.49151153371E-01 -5.10910022629E-02
3.0317540E+00 3.30321654999E-03 4.46508576198E-01 -8.42121145733E-02
1.4933660E+00 9.69930272346E-04 3.48190082536E-01 -8.93292994626E-02
7.0972700E-01 3.45876661143E-05 1.01935407465E-01 2.20396661866E-02
2.4859300E-01 4.57906450669E-05 5.16915833729E-03 3.12897556375E-01
9.4395000E-02 -1.94436891299E-05 -1.23871300121E-04 5.32836954004E-01
3.5887000E-02 5.43865284113E-06 1.26404182147E-04 2.85344470087E-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 1.03853080562E-04
3.1459714E+02 9.09920946705E-04
1.2278760E+02 5.12276999252E-03
5.4760369E+01 2.00541322705E-02
2.6298944E+01 5.81553961332E-02
1.3263445E+01 1.31005039999E-01
6.8850650E+00 2.20669065403E-01
3.5795250E+00 2.81394155526E-01
1.8315640E+00 2.83105652321E-01
9.1290900E-01 2.16957373560E-01
4.3534000E-01 1.08045667462E-01
1.8851800E-01 2.17351916589E-02
7.5800000E-02 3.02204508049E-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_pt_sf_fw" SPHERICAL
Ge s
1.2200119E+08 1.44227199636E-05 -4.63545666877E-06 1.79350740358E-06 -4.63761879734E-07
1.8257470E+07 3.99164078857E-05 -1.28324548326E-05 4.96075007042E-06 -1.28232031402E-06
4.1508215E+06 9.80859706196E-05 -3.15550432191E-05 1.22261868048E-05 -3.16122603646E-06
1.1741018E+06 2.18200724695E-04 -7.00463722826E-05 2.70969885204E-05 -7.00179592099E-06
3.8230915E+05 4.77543857203E-04 -1.53225021629E-04 5.94664553296E-05 -1.53730662847E-05
1.3760796E+05 1.05494425773E-03 -3.37313486924E-04 1.30583501492E-04 -3.37327333067E-05
5.3419242E+04 2.41816778575E-03 -7.74530903811E-04 3.00685136121E-04 -7.77227440679E-05
2.2005756E+04 5.70530550207E-03 -1.83184516917E-03 7.09514692965E-04 -1.83308456560E-04
9.5138479E+03 1.35409210085E-02 -4.39379231496E-03 1.70641739749E-03 -4.41218654612E-04
4.2841756E+03 3.13265486481E-02 -1.03265094110E-02 4.01069268699E-03 -1.03677599277E-03
1.9991664E+03 6.84423047231E-02 -2.33160799603E-02 9.10343973322E-03 -2.35555469290E-03
9.6324716E+02 1.35857699794E-01 -4.90428440651E-02 1.92635113268E-02 -4.98781782060E-03
4.7780500E+02 2.30642633654E-01 -9.32225709810E-02 3.72158480064E-02 -9.66101377083E-03
2.4331589E+02 3.01498713653E-01 -1.48497325066E-01 6.08236865141E-02 -1.58394559358E-02
1.2663999E+02 2.52815542545E-01 -1.68651282744E-01 7.25465742341E-02 -1.90355053543E-02
6.6783579E+01 1.01844338339E-01 -4.40623495010E-02 1.92916761234E-02 -5.06864673812E-03
3.4416084E+01 1.16495492108E-02 2.90295322230E-01 -1.60676024079E-01 4.36330552053E-02
1.8372814E+01 3.28722548252E-04 5.23563919923E-01 -4.01742842821E-01 1.14848820988E-01
9.8054610E+00 5.92527381665E-05 3.06499493479E-01 -2.99620223138E-01 8.76812745170E-02
4.9694030E+00 -5.15827938355E-05 4.84620230290E-02 2.61892676001E-01 -9.10412998947E-02
2.5486230E+00 -3.22250017186E-05 1.45363109230E-03 6.43371151349E-01 -2.59007368595E-01
1.2845940E+00 -1.73679431434E-06 1.19629352086E-03 3.74710818249E-01 -2.89800781316E-01
5.8335300E-01 -3.27979201184E-06 -2.00633393174E-04 3.86710402018E-02 -1.04983642724E-04
2.9343900E-01 1.56842203545E-06 1.12085236588E-04 -1.90816392735E-03 4.88024821722E-01
1.3267200E-01 -5.89499612291E-07 -4.74470505048E-05 6.67210012169E-04 5.55070297671E-01
5.9239000E-02 1.42780729011E-07 9.45901698408E-06 -5.73601098347E-05 1.50148134319E-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 1.23005198608E-04 -4.74255219298E-05 9.25490009624E-06
7.6482002E+03 4.64918920501E-04 -1.79398965593E-04 3.51721176247E-05
2.4842114E+03 2.13313330324E-03 -8.27612989341E-04 1.61535370791E-04
9.5100305E+02 8.34806180538E-03 -3.25502136427E-03 6.38637183602E-04
4.0404833E+02 2.84401869004E-02 -1.12430158797E-02 2.19912732160E-03
1.8460354E+02 8.09208977525E-02 -3.27382325870E-02 6.45009894137E-03
8.8964128E+01 1.83915510482E-01 -7.74154209654E-02 1.52374503558E-02
4.4447742E+01 3.10703163770E-01 -1.37159733581E-01 2.73481321696E-02
2.2799075E+01 3.42452717176E-01 -1.56953080085E-01 3.10461719769E-02
1.1835928E+01 1.92241004696E-01 -9.09342013833E-03 -4.06909389828E-04
6.0112940E+00 3.96751358115E-02 2.91896390079E-01 -7.04421644703E-02
2.9957840E+00 2.31554381469E-03 4.62073841285E-01 -1.11146104097E-01
1.4695700E+00 7.91381408727E-04 3.11306132126E-01 -9.66669177278E-02
6.9068100E-01 -2.30583452088E-05 6.63630271208E-02 6.38833505553E-02
2.8616000E-01 4.29751968353E-05 1.97835596879E-03 3.66905800920E-01
1.1774200E-01 -2.08643123513E-05 7.16371497742E-04 4.95589017502E-01
4.7385000E-02 4.65730773397E-06 -3.02400576410E-05 2.38997450612E-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 9.08758124021E-05
3.7123223E+02 7.90851677882E-04
1.4489099E+02 4.49895720005E-03
6.4604130E+01 1.80616487478E-02
3.1039737E+01 5.38472280895E-02
1.5643870E+01 1.25151773478E-01
8.1258220E+00 2.18012402744E-01
4.2397620E+00 2.84928152560E-01
2.1863860E+00 2.89502592393E-01
1.1038710E+00 2.17201290166E-01
5.3381100E-01 1.00261167712E-01
2.3135500E-01 1.74626602686E-02
9.5300000E-02 2.41399757048E-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_pt_sf_fw" SPHERICAL
As s
1.3750753E+08 1.48547821525E-05 -4.79794578581E-06 1.87581858206E-06 -5.21172607560E-07
2.0515052E+07 4.11070293129E-05 -1.32810788462E-05 5.18848568230E-06 -1.44085648835E-06
4.6487164E+06 1.00895750865E-04 -3.26304663523E-05 1.27737304365E-05 -3.54914913325E-06
1.3112646E+06 2.23572660138E-04 -7.21622868466E-05 2.82104002476E-05 -7.83078558495E-06
4.2618586E+05 4.85297889345E-04 -1.56646554084E-04 6.14222582245E-05 -1.70646553156E-05
1.5323706E+05 1.05855033699E-03 -3.40482134277E-04 1.33213177129E-04 -3.69652856875E-05
5.9459404E+04 2.39001039072E-03 -7.70118374944E-04 3.02113634469E-04 -8.39269773272E-05
2.4492812E+04 5.56099321409E-03 -1.79504708404E-03 7.02687535364E-04 -1.95007689805E-04
1.0590253E+04 1.30696023680E-02 -4.26227370230E-03 1.67279511720E-03 -4.64839479138E-04
4.7697841E+03 3.00697425927E-02 -9.95365455079E-03 3.90673102302E-03 -1.08481810550E-03
2.2263698E+03 6.55923516764E-02 -2.24158002137E-02 8.84241705259E-03 -2.45887853704E-03
1.0730862E+03 1.30557312277E-01 -4.71574098667E-02 1.87114748335E-02 -5.20399518605E-03
5.3250059E+02 2.23681320989E-01 -9.00596484743E-02 3.62968655848E-02 -1.01276096811E-02
2.7129755E+02 2.98357748292E-01 -1.45159797729E-01 5.99809094334E-02 -1.67742912058E-02
1.4131195E+02 2.60114879928E-01 -1.70462743858E-01 7.38612949861E-02 -2.08437786986E-02
7.4584433E+01 1.12486286475E-01 -5.87158644649E-02 2.62821952783E-02 -7.39703617687E-03
3.8298338E+01 1.44464833929E-02 2.67355615277E-01 -1.48372518611E-01 4.32151395612E-02
2.0469130E+01 1.44610460278E-04 5.22275636357E-01 -3.96990553861E-01 1.22218656530E-01
1.0939578E+01 1.89150609409E-04 3.27145456345E-01 -3.25079275758E-01 1.02560639557E-01
5.5903670E+00 -1.14828413502E-04 5.67338637243E-02 2.25704278705E-01 -8.41882435849E-02
2.8828590E+00 6.58275067414E-07 1.79821252736E-03 6.48028468805E-01 -2.82851042479E-01
1.4660860E+00 -2.07968424337E-05 1.28604542016E-03 3.99708327625E-01 -3.27788631745E-01
6.7483900E-01 6.79482414093E-06 -2.34782395813E-04 4.45408585826E-02 1.09221133949E-02
3.4639900E-01 -3.74958497489E-06 1.17888592763E-04 -2.11882135247E-03 5.17725006064E-01
1.5928900E-01 1.51079391404E-06 -5.47581915356E-05 8.95859200064E-04 5.45255493754E-01
7.2109000E-02 -3.49576051613E-07 9.62036722170E-06 -6.08202920039E-05 1.40087139524E-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 1.31116147640E-04 -5.13088796132E-05 1.13211159704E-05
8.0865608E+03 4.85233824629E-04 -1.90084589901E-04 4.19563433083E-05
2.6265114E+03 2.20237384567E-03 -8.67394173243E-04 1.91521267440E-04
1.0053950E+03 8.56105111620E-03 -3.38973814389E-03 7.49047694710E-04
4.2712735E+02 2.90736142710E-02 -1.16722317964E-02 2.58297895838E-03
1.9515113E+02 8.24862371828E-02 -3.39144861113E-02 7.52699089356E-03
9.4054308E+01 1.86803996107E-01 -7.99381879611E-02 1.78223119336E-02
4.6999880E+01 3.13681272354E-01 -1.40974973885E-01 3.16381865280E-02
2.4117457E+01 3.41178753808E-01 -1.58254247929E-01 3.56559357071E-02
1.2519982E+01 1.87290911819E-01 -1.16727233347E-03 -3.36642862264E-03
6.3573250E+00 3.74465943860E-02 3.06122419788E-01 -8.29539983740E-02
3.1680520E+00 2.13872606460E-03 4.70276692535E-01 -1.33874712159E-01
1.5534810E+00 7.13838978222E-04 2.97103390131E-01 -1.00197514243E-01
7.1032500E-01 -4.86498638417E-05 5.25433860251E-02 1.08482685488E-01
3.2095500E-01 4.33122075081E-05 1.15335425313E-04 3.97580822373E-01
1.3935700E-01 -2.41262367821E-05 1.21636005646E-03 4.59892064501E-01
5.8410000E-02 4.26998042905E-06 -8.09457692120E-05 2.06842775012E-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 8.13511720166E-05
4.3106676E+02 7.03132174344E-04
1.6812864E+02 4.03639675065E-03
7.4866724E+01 1.65689024713E-02
3.5945855E+01 5.06258551570E-02
1.8098474E+01 1.20642638520E-01
9.4057800E+00 2.15734690729E-01
4.9239040E+00 2.87598504680E-01
2.5564930E+00 2.94575456682E-01
1.3042330E+00 2.16900453883E-01
6.3711800E-01 9.42124529446E-02
2.7579500E-01 1.47752816685E-02
1.1530000E-01 2.19962009829E-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_pt_sf_fw" SPHERICAL
Se s
1.5443225E+08 1.52669272283E-05 -4.95457561845E-06 1.95701558942E-06 -5.75156314471E-07
2.3129212E+07 4.19428216777E-05 -1.36166643616E-05 5.37464627201E-06 -1.57900189638E-06
5.2617929E+06 1.02310625081E-04 -3.32556076118E-05 1.31515195456E-05 -3.86521798853E-06
1.4888167E+06 2.24950478465E-04 -7.29897855431E-05 2.88280345862E-05 -8.46621797784E-06
4.8465656E+05 4.83640800409E-04 -1.57007075268E-04 6.21920658815E-05 -1.82765418787E-05
1.7427063E+05 1.04154818115E-03 -3.36959376724E-04 1.33205967359E-04 -3.91072413669E-05
6.7529090E+04 2.31972373534E-03 -7.51787170264E-04 2.97979130814E-04 -8.75612036269E-05
2.7750837E+04 5.33410498318E-03 -1.73069377452E-03 6.84587405956E-04 -2.00991188578E-04
1.1964216E+04 1.24495549758E-02 -4.07901357952E-03 1.61743962797E-03 -4.75439001858E-04
5.3707148E+03 2.86080482301E-02 -9.50584121333E-03 3.76954602315E-03 -1.10733610301E-03
2.4973194E+03 6.26451944155E-02 -2.14639436034E-02 8.55236036116E-03 -2.51568636089E-03
1.1987679E+03 1.25678491995E-01 -4.54069509911E-02 1.81962990992E-02 -5.35348402570E-03
5.9258026E+02 2.17953661062E-01 -8.74199408480E-02 3.55630545553E-02 -1.04970494062E-02
3.0097708E+02 2.96323104580E-01 -1.42670008367E-01 5.94733977837E-02 -1.75945576833E-02
1.5646024E+02 2.66761707007E-01 -1.72087712040E-01 7.51324126338E-02 -2.24320081666E-02
8.2476086E+01 1.21810426948E-01 -7.04487282639E-02 3.20015633795E-02 -9.54568984974E-03
4.2270887E+01 1.70477550454E-02 2.47804768050E-01 -1.38202781238E-01 4.25826544799E-02
2.2630220E+01 1.69102778643E-05 5.18962868673E-01 -3.92229565676E-01 1.27893660991E-01
1.2122374E+01 2.96340770775E-04 3.44477980711E-01 -3.46067153133E-01 1.16061484691E-01
6.2491700E+00 -1.68911895026E-04 6.50762745332E-02 1.91836596042E-01 -7.59316452141E-02
3.2426780E+00 2.90726677580E-05 2.23993427246E-03 6.49090612250E-01 -3.01208101595E-01
1.6663620E+00 -3.81845696175E-05 1.37476861870E-03 4.22722205827E-01 -3.62602034387E-01
7.8726400E-01 1.59848346278E-05 -2.66162199860E-04 5.17356500432E-02 1.83287951007E-02
4.0297200E-01 -8.23458395755E-06 1.14481140884E-04 -1.58894144864E-03 5.39574586797E-01
1.8709600E-01 3.30741379205E-06 -6.02514230781E-05 1.00283433618E-03 5.42553318445E-01
8.4706000E-02 -7.47199478270E-07 9.22115289514E-06 -3.80662125980E-05 1.30630435193E-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 1.37788550528E-04 -5.46972675189E-05 1.31993006385E-05
8.6405510E+03 4.97684421700E-04 -1.97824269229E-04 4.76583839214E-05
2.8056911E+03 2.23230864636E-03 -8.91961127538E-04 2.15464563676E-04
1.0734961E+03 8.62169117254E-03 -3.46451282024E-03 8.35761822075E-04
4.5577475E+02 2.92390172852E-02 -1.19120872889E-02 2.88426609254E-03
2.0809432E+02 8.29514087834E-02 -3.46277110572E-02 8.39166515898E-03
1.0023111E+02 1.87894444393E-01 -8.16455570190E-02 1.99333400542E-02
5.0073522E+01 3.15063689765E-01 -1.43958021223E-01 3.52745463398E-02
2.5700262E+01 3.40723529456E-01 -1.59997414097E-01 3.95972155949E-02
1.3346792E+01 1.85207410673E-01 2.82399679725E-03 -5.46672325344E-03
6.7870510E+00 3.65806557235E-02 3.14874304232E-01 -9.34391460407E-02
3.3916540E+00 2.07022380213E-03 4.75818356413E-01 -1.53386390540E-01
1.6703270E+00 6.52814443380E-04 2.86309788728E-01 -1.01008955510E-01
7.5259900E-01 -5.77264328767E-05 4.49969068777E-02 1.57906622038E-01
3.4681300E-01 3.67131697180E-05 -4.79478650856E-04 4.32187549950E-01
1.5185500E-01 -2.46236065317E-05 1.36931932472E-03 4.35312426826E-01
6.3856000E-02 3.43833617113E-06 -8.28516813460E-05 1.54277224323E-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 7.40069871805E-05
4.9467266E+02 6.34576405288E-04
1.9284388E+02 3.66537210240E-03
8.5782195E+01 1.53235667272E-02
4.1149966E+01 4.79154467147E-02
2.0678170E+01 1.17055432344E-01
1.0726386E+01 2.14850540100E-01
5.6124540E+00 2.91714601869E-01
2.9203760E+00 2.99835977843E-01
1.4981840E+00 2.14972374856E-01
7.3599900E-01 8.74553068326E-02
3.1600400E-01 1.23418227450E-02
1.3310000E-01 1.60629714716E-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_pt_sf_fw" SPHERICAL
Br s
1.6573515E+08 1.61951616803E-05 -5.28030974214E-06 2.10642377793E-06 -6.47915101078E-07
2.4774379E+07 4.44194489191E-05 -1.44894036362E-05 5.77681109903E-06 -1.77647379589E-06
5.6282020E+06 1.08091371057E-04 -3.53047984286E-05 1.40992529363E-05 -4.33671072329E-06
1.5918997E+06 2.36698397324E-04 -7.71942257680E-05 3.07964316508E-05 -9.46764789466E-06
5.1826380E+05 5.05684179133E-04 -1.65042141748E-04 6.60141476648E-05 -2.03027423538E-05
1.8649092E+05 1.07854314791E-03 -3.50896593661E-04 1.40123904453E-04 -4.30650692212E-05
7.2332493E+04 2.37425107485E-03 -7.73828597073E-04 3.09754841664E-04 -9.52601629549E-05
2.9761135E+04 5.39156199843E-03 -1.75896262781E-03 7.02867135570E-04 -2.16011069795E-04
1.2851712E+04 1.24464878769E-02 -4.09956378920E-03 1.64188782344E-03 -5.05125016807E-04
5.7809430E+03 2.83486110172E-02 -9.46634673536E-03 3.79204867851E-03 -1.16600615149E-03
2.6950098E+03 6.16534416315E-02 -2.12193552254E-02 8.53950975250E-03 -2.62911766283E-03
1.2976604E+03 1.23135705017E-01 -4.46363002343E-02 1.80668828308E-02 -5.56364465004E-03
6.4363493E+02 2.13530667428E-01 -8.57153263932E-02 3.52073267218E-02 -1.08782417948E-02
3.2795194E+02 2.92792375360E-01 -1.40350530831E-01 5.90531998980E-02 -1.82865847090E-02
1.7092262E+02 2.69680349723E-01 -1.72190942471E-01 7.57990619847E-02 -2.36935148700E-02
9.0250141E+01 1.28719670614E-01 -7.87246413180E-02 3.61838660827E-02 -1.13082228875E-02
4.6292467E+01 1.93842943910E-02 2.31254990700E-01 -1.29859859148E-01 4.18870279111E-02
2.4848661E+01 -8.76990752269E-05 5.14402559040E-01 -3.87656095465E-01 1.32472171607E-01
1.3347137E+01 3.97958303351E-04 3.58783642011E-01 -3.63522250220E-01 1.28120602044E-01
6.9482580E+00 -2.23564363100E-04 7.31106983723E-02 1.60923150898E-01 -6.68335217621E-02
3.6250750E+00 5.84506029031E-05 2.96051331758E-03 6.47983888009E-01 -3.16185672796E-01
1.8821530E+00 -5.68030044914E-05 1.36558148701E-03 4.43557234622E-01 -3.93791684253E-01
9.1082200E-01 2.57317131630E-05 -2.50960912236E-04 5.95599450822E-02 2.14766367839E-02
4.6395700E-01 -1.25929066632E-05 8.41897370880E-05 -8.75693139512E-04 5.56615381083E-01
2.1693300E-01 5.07831415959E-06 -5.69447699306E-05 1.10374414171E-03 5.41413372915E-01
9.8406000E-02 -1.12832388816E-06 6.67052340414E-06 -1.31459492498E-05 1.25355153268E-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 1.43008249656E-04 -5.75507370039E-05 1.48786132067E-05
9.3252225E+03 5.02079313523E-04 -2.02356340790E-04 5.21994091849E-05
3.0289943E+03 2.21962138929E-03 -8.99195021214E-04 2.32745664749E-04
1.1595145E+03 8.49293489931E-03 -3.46063272385E-03 8.93964348325E-04
4.9268131E+02 2.87026950290E-02 -1.18555508404E-02 3.07620095350E-03
2.2517451E+02 8.13758286110E-02 -3.44396243691E-02 8.93882845539E-03
1.0859326E+02 1.84883484141E-01 -8.14343648940E-02 2.13156827627E-02
5.4336079E+01 3.12080699600E-01 -1.44588456093E-01 3.79575723074E-02
2.7936650E+01 3.41651165201E-01 -1.62897404139E-01 4.32969919247E-02
1.4539626E+01 1.89811188057E-01 -2.98089607508E-03 -4.54702787196E-03
7.4213070E+00 3.88694220347E-02 3.11329318947E-01 -9.96891079051E-02
3.7303890E+00 2.18400083709E-03 4.79467008483E-01 -1.68959772475E-01
1.8541270E+00 6.64948032314E-04 2.87299263543E-01 -1.06621277592E-01
8.4533700E-01 -7.69802254103E-05 4.49303756217E-02 1.82942087773E-01
3.9215200E-01 3.84446702046E-05 -1.75491100618E-04 4.48690004971E-01
1.7276700E-01 -2.90690035355E-05 1.42510209099E-03 4.18814267623E-01
7.2908000E-02 3.41662598961E-06 -4.19720864276E-05 1.34456439132E-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 6.90531570514E-05
5.5707125E+02 5.92901515964E-04
2.1648687E+02 3.45028421375E-03
9.6138850E+01 1.45989025408E-02
4.6126380E+01 4.62513195863E-02
2.3201164E+01 1.14488900449E-01
1.2055926E+01 2.13518027549E-01
6.3255450E+00 2.94073238543E-01
3.3049220E+00 3.03787478150E-01
1.7042530E+00 2.13450595076E-01
8.3994000E-01 8.22172308207E-02
3.5695300E-01 1.06021410169E-02
1.5200000E-01 1.18469050969E-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_pt_sf_fw" SPHERICAL
Kr s
1.8282209E+08 1.68027257923E-05 -5.50323221178E-06 2.21637115471E-06 -7.08111924369E-07
2.7356156E+07 4.58763493080E-05 -1.50336691762E-05 6.05156215858E-06 -1.93278721566E-06
6.2211704E+06 1.11225856717E-04 -3.65004746920E-05 1.47151108665E-05 -4.70157969483E-06
1.7602779E+06 2.42378585725E-04 -7.94381803123E-05 3.19961897566E-05 -1.02158005435E-05
5.7319382E+05 5.14140691998E-04 -1.68686088333E-04 6.81091875931E-05 -2.17604375819E-05
2.0625845E+05 1.08482625464E-03 -3.54880062582E-04 1.43084905962E-04 -4.56694765934E-05
8.0026669E+04 2.35524910491E-03 -7.71890561273E-04 3.11940060614E-04 -9.96602491972E-05
3.2939084E+04 5.27754886866E-03 -1.73071195079E-03 6.98326460150E-04 -2.22880530855E-04
1.4222633E+04 1.20676414158E-02 -3.99383484349E-03 1.61493360884E-03 -5.16127909343E-04
6.3930707E+03 2.73552568841E-02 -9.17237914194E-03 3.70986908039E-03 -1.18468522737E-03
2.9764538E+03 5.94864974521E-02 -2.05382282981E-02 8.34334806779E-03 -2.66845564383E-03
1.4305254E+03 1.19308903381E-01 -4.33071351558E-02 1.76936817986E-02 -5.65829753455E-03
7.0792621E+02 2.08768106939E-01 -8.36413230337E-02 3.46595437993E-02 -1.11258489246E-02
3.5984847E+02 2.90661117268E-01 -1.38330311708E-01 5.87021661530E-02 -1.88751350523E-02
1.8714965E+02 2.74523723003E-01 -1.73132271603E-01 7.67780240638E-02 -2.49429176237E-02
9.8634523E+01 1.36395091519E-01 -8.72022636902E-02 4.05170195824E-02 -1.31386663536E-02
5.0547869E+01 2.18365003552E-02 2.16010159033E-01 -1.22188196009E-01 4.08853146415E-02
2.7167004E+01 -1.61827042615E-04 5.10124452727E-01 -3.83748384129E-01 1.36491972735E-01
1.4615098E+01 4.86165026884E-04 3.71731541227E-01 -3.79195196563E-01 1.39048686857E-01
7.6513520E+00 -2.70865373238E-04 8.06111786156E-02 1.37187420018E-01 -5.87515194015E-02
3.9972630E+00 8.30452409894E-05 3.52231152010E-03 6.52155995150E-01 -3.34577058110E-01
2.0858530E+00 -7.22300657048E-05 1.37729124838E-03 4.56845412007E-01 -4.20221151103E-01
1.0147970E+00 3.43265844218E-05 -2.73813556940E-04 6.29768530875E-02 3.76480750679E-02
5.1978800E-01 -1.66446403940E-05 7.58077238802E-05 -6.51034309883E-04 5.74883577681E-01
2.4510300E-01 6.74544006734E-06 -6.18725408485E-05 1.27433996727E-03 5.31881783122E-01
1.1189600E-01 -1.48292510422E-06 6.26634976749E-06 -7.88387694277E-06 1.17334550622E-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 1.46372810710E-04 -5.96967396026E-05 1.62123767450E-05
1.0173723E+04 4.98490168644E-04 -2.03642021823E-04 5.51674496463E-05
3.3031057E+03 2.17108832438E-03 -8.91410709349E-04 2.42406090558E-04
1.2635400E+03 8.24536083065E-03 -3.40547615232E-03 9.23934592901E-04
5.3636546E+02 2.78724155960E-02 -1.16660965859E-02 3.18048913249E-03
2.4487617E+02 7.93183423326E-02 -3.40123962915E-02 9.27338781067E-03
1.1799117E+02 1.81484748093E-01 -8.09749549872E-02 2.22786463447E-02
5.9021248E+01 3.09232805635E-01 -1.45183079574E-01 4.00572678610E-02
3.0356067E+01 3.43165955444E-01 -1.66099323532E-01 4.64679369005E-02
1.5819977E+01 1.94829545432E-01 -9.34258360324E-03 -3.16182357270E-03
8.1045800E+00 4.13367996111E-02 3.07122591830E-01 -1.04235920013E-01
4.0979640E+00 2.33129323177E-03 4.82751192214E-01 -1.81978976919E-01
2.0560610E+00 6.72915654771E-04 2.89250451920E-01 -1.11472487654E-01
9.5214500E-01 -8.80737211364E-05 4.55565697999E-02 2.00196069858E-01
4.4477400E-01 4.99174869975E-05 -4.08315668976E-04 4.57573098689E-01
1.9749600E-01 -2.33035789728E-05 8.83305316784E-04 4.06664886595E-01
8.3823000E-02 6.18413594326E-06 -1.75739472574E-04 1.25203475625E-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 6.52997628188E-05
6.2569371E+02 5.48338271269E-04
2.4394679E+02 3.18217954706E-03
1.0842373E+02 1.36201501314E-02
5.2005216E+01 4.39906944202E-02
2.6115405E+01 1.11233520293E-01
1.3546748E+01 2.12068692236E-01
7.1058100E+00 2.96652538425E-01
3.7215540E+00 3.07600933158E-01
1.9291200E+00 2.12382918651E-01
9.5582600E-01 7.87182165207E-02
4.0519700E-01 9.65367353432E-03
1.7410000E-01 1.14161136845E-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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