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hokru/old-tzvp-ri.gbs

Created April 6, 2017 07:38
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Raw
old-tzvp-ri.gbs
spherical
! new AutoAux feature from ORCA 4.0
! requested C-type fitting basis
!orca.out
****
I 0
S 1 1.00
43865.396517408801 1.000000000000
S 1 1.00
24369.664731893801 1.000000000000
S 1 1.00
13538.702628829900 1.000000000000
S 1 1.00
7521.501460461000 1.000000000000
S 1 1.00
4178.611922478400 1.000000000000
S 1 1.00
2321.451068043500 1.000000000000
S 1 1.00
1289.695037802000 1.000000000000
S 1 1.00
716.497243223300 1.000000000000
S 1 1.00
398.054024013000 1.000000000000
S 1 1.00
221.141124451600 1.000000000000
S 1 1.00
122.856180250900 1.000000000000
S 1 1.00
68.253433472700 1.000000000000
S 1 1.00
37.918574151500 1.000000000000
S 1 1.00
21.065874528600 1.000000000000
S 1 1.00
11.703263627000 1.000000000000
S 1 1.00
6.501813126100 1.000000000000
S 1 1.00
3.612118403400 1.000000000000
S 1 1.00
2.006732446300 1.000000000000
S 1 1.00
1.114851359100 1.000000000000
S 1 1.00
0.619361866200 1.000000000000
S 1 1.00
0.344089925600 1.000000000000
S 1 1.00
0.191161069800 1.000000000000
P 1 1.00
7521.501460461000 1.000000000000
P 1 1.00
4178.611922478400 1.000000000000
P 1 1.00
2321.451068043500 1.000000000000
P 1 1.00
1289.695037802000 1.000000000000
P 1 1.00
716.497243223300 1.000000000000
P 1 1.00
398.054024013000 1.000000000000
P 1 1.00
221.141124451600 1.000000000000
P 1 1.00
122.856180250900 1.000000000000
P 1 1.00
68.253433472700 1.000000000000
P 1 1.00
37.918574151500 1.000000000000
P 1 1.00
21.065874528600 1.000000000000
P 1 1.00
11.703263627000 1.000000000000
P 1 1.00
6.501813126100 1.000000000000
P 1 1.00
3.612118403400 1.000000000000
P 1 1.00
2.006732446300 1.000000000000
P 1 1.00
1.114851359100 1.000000000000
P 1 1.00
0.619361866200 1.000000000000
P 1 1.00
0.344089925600 1.000000000000
P 1 1.00
0.191161069800 1.000000000000
D 1 1.00
4178.611922478400 1.000000000000
D 1 1.00
2321.451068043500 1.000000000000
D 1 1.00
1289.695037802000 1.000000000000
D 1 1.00
716.497243223300 1.000000000000
D 1 1.00
398.054024013000 1.000000000000
D 1 1.00
221.141124451600 1.000000000000
D 1 1.00
122.856180250900 1.000000000000
D 1 1.00
68.253433472700 1.000000000000
D 1 1.00
37.918574151500 1.000000000000
D 1 1.00
21.065874528600 1.000000000000
D 1 1.00
11.703263627000 1.000000000000
D 1 1.00
6.501813126100 1.000000000000
D 1 1.00
3.612118403400 1.000000000000
D 1 1.00
2.006732446300 1.000000000000
D 1 1.00
1.114851359100 1.000000000000
D 1 1.00
0.619361866200 1.000000000000
D 1 1.00
0.344089925600 1.000000000000
D 1 1.00
0.191161069800 1.000000000000
F 1 1.00
752.917877433300 1.000000000000
F 1 1.00
418.287709685200 1.000000000000
F 1 1.00
232.382060936200 1.000000000000
F 1 1.00
129.101144964600 1.000000000000
F 1 1.00
71.722858313600 1.000000000000
F 1 1.00
39.846032396500 1.000000000000
F 1 1.00
22.136684664700 1.000000000000
F 1 1.00
12.298158147100 1.000000000000
F 1 1.00
6.832310081700 1.000000000000
F 1 1.00
3.795727823200 1.000000000000
F 1 1.00
2.108737679500 1.000000000000
F 1 1.00
1.171520933100 1.000000000000
F 1 1.00
0.650844962800 1.000000000000
F 1 1.00
0.361580534900 1.000000000000
G 1 1.00
341.907941621500 1.000000000000
G 1 1.00
189.948856456400 1.000000000000
G 1 1.00
105.527142475800 1.000000000000
G 1 1.00
58.626190264300 1.000000000000
G 1 1.00
32.570105702400 1.000000000000
G 1 1.00
18.094503168000 1.000000000000
G 1 1.00
10.052501760000 1.000000000000
G 1 1.00
5.584723200000 1.000000000000
G 1 1.00
3.102624000000 1.000000000000
G 1 1.00
1.723680000000 1.000000000000
G 1 1.00
0.957600000000 1.000000000000
G 1 1.00
0.532000000000 1.000000000000
****
Raw
old-tzvp.gbs
spherical
!automated conversion from ORCA lib
! re-contracted TZVP basis for relativistic calcs
! by Neese goup (citation ?)
!orca.out
****
I 0
S 8 1.00
1386039.697799999965 0.000213929900
207780.650070000003 0.001659000900
47292.365634000002 0.008638406300
13388.855555000000 0.035282491200
4362.036143600000 0.116408484600
1573.857330000000 0.282856334000
613.973106010000 0.435167080800
243.346974040000 0.262930123800
S 4 1.00
1401.567723900000 -0.026387340500
438.334520580000 -0.123103970600
78.814968323000 0.508682824800
37.277019659000 0.578776254700
S 2 1.00
54.379276187000 -0.893165629300
11.429310956000 1.330132253700
S 1 1.00
8.145521876300 1.000000000000
S 1 1.00
3.426653822200 1.000000000000
S 1 1.00
1.461573514500 1.000000000000
S 1 1.00
0.295520949500 1.000000000000
S 1 1.00
0.123293869600 1.000000000000
P 6 1.00
8141.851492900000 0.002196498900
1929.912740800000 0.018306574800
622.789907670000 0.090079485000
235.304573720000 0.277160301500
95.799322545000 0.480167053200
40.037953528000 0.300254187300
P 4 1.00
145.842145650000 -0.022789205400
24.114545170000 0.318867521000
11.572625559000 0.539584067400
5.654750539700 0.219206377200
P 1 1.00
3.498266999200 1.000000000000
P 1 1.00
1.612108964000 1.000000000000
P 1 1.00
0.705299746200 1.000000000000
P 1 1.00
0.273198771400 1.000000000000
P 1 1.00
0.095580534900 1.000000000000
D 5 1.00
875.021231480000 0.003634993700
263.473645970000 0.031125930300
101.040676150000 0.140617688700
43.344149180000 0.379268933700
19.521287490000 0.586751524400
D 1 1.00
9.015150843600 1.000000000000
D 1 1.00
3.868189772000 1.000000000000
D 1 1.00
1.643948736900 1.000000000000
D 1 1.00
0.636203329800 1.000000000000
D 1 1.00
0.266000000000 1.000000000000
****
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