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|
$Basis = Huz-IIsu2
$decontracted s-functions and 2 added sharp s-functions to the Huz-II basisset
$Elements supported
$H C N O F P S
$
$ REFERENCE
$
a 1
$ HYDROGEN (7s,1p) -> [7s,1p]
$ S-TYPE FUNCTIONS
7 7 0
1488.63279398 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000
223.794899794 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000
33.64440000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
0.00000000
5.05796000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.00000000
1.14680000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000
0.00000000
0.32114400 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000
0.00000000
0.10130900 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1.00000000
$ P-TYPE FUNCTIONS
1 1 0
0.65000000 1.0
a 6
$ CARBON (11s,5p,1d) -> [11s,4p,1d]
$ S-TYPE FUNCTIONS
11 11 0
187436.1376990 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.000000000 0.00000000 0.000000000
28191.97210970 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
4240.30980000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
637.77827000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
146.74534000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
42.53142800 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
14.18480400 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1.00000000 0.000000000 0.00000000 0.00000000 0.000000000
5.17569430 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
2.00725310 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.49677422 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.15348718 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 4 0
18.09914400 0.014760512 0.00000000 0.00000000 0.00000000
3.97691450 0.091649350 0.00000000 0.00000000 0.00000000
1.14507680 0.000000000 1.00000000 0.00000000 0.00000000
0.36188831 0.000000000 0.00000000 1.00000000 0.00000000
0.11460548 0.000000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.00000000 1.00000000
a 7
$ NITROGEN (11s,5p,1d) -> [11s,4p,1d]
$ S-TYPE FUNCTIONS
11 11 0
266003.0928380 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.000000000 0.00000000 0.000000000
40030.93066240 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
6024.27360000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
906.59577000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
208.44780000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
60.10368300 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
19.97334800 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1.00000000 0.000000000 0.00000000 0.00000000 0.000000000
7.33419850 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
2.89381940 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.70806350 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.21581223 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 4 0
26.36260900 0.014901061 0.00000000 0.00000000 0.00000000
5.87773430 0.093338245 0.00000000 0.00000000 0.00000000
1.71678920 0.000000000 1.00000000 0.00000000 0.00000000
0.54594357 0.000000000 0.00000000 1.00000000 0.00000000
0.16994634 0.000000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.00000000 1.00000000
a 8
$ OXYGEN (11s,5p,1d) -> [11s,4p,1d]
$ S-TYPE FUNCTIONS
11 11 0
354626.6856560 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.000000000 0.00000000 0.000000000
53417.06373840 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
8046.15900000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
1211.98490000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
279.52491000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
80.93299600 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
26.93427000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1.00000000 0.000000000 0.00000000 0.00000000 0.000000000
9.83933200 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
3.83403740 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.95681143 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.28899604 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 4 0
34.90661400 0.015617689 0.00000000 0.00000000 0.00000000
7.84656390 0.098281028 0.00000000 0.00000000 0.00000000
2.30498550 0.000000000 1.00000000 0.00000000 0.00000000
0.72205670 0.000000000 0.00000000 1.00000000 0.00000000
0.21525878 0.000000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.00000000 1.00000000
a 9
$ FLUORINE (11s,5p,1d) -> [11s,4p,1d]
$ S-TYPE FUNCTIONS
11 11 0
451592.0611770 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.000000000 0.00000000 0.000000000
68054.87720450 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
10255.86300000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
1545.55750000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
357.06977000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
103.63143000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000
34.50261600 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1.00000000 0.000000000 0.00000000 0.00000000 0.000000000
12.54609500 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
4.83183280 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
1.23312350 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.36996157 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 4 0
44.60800700 0.016248533 0.00000000 0.00000000 0.00000000
10.09667300 0.102196150 0.00000000 0.00000000 0.00000000
2.98488130 0.000000000 1.00000000 0.00000000 0.00000000
0.93222839 0.000000000 0.00000000 1.00000000 0.00000000
0.27221117 0.000000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.00000000 1.000000000
a 15
$ PHOSPHORUS (13s,7p,2d) -> [13s,6p,2d]
$ S-TYPE FUNCTIONS
13 13 0
1564119.688470 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000
236349.2025120 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
35713.98400000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
5396.62770000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1249.70930000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
359.93426000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
119.17126000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
43.98355800 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
17.62667400 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
5.42009030 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
2.07387300 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.42642466 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 0.00000000
0.15187254 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
$ P-TYPE FUNCTIONS
7 6 0
212.86586000 0.012776106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49.60019500 0.087688413 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
15.51553800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5.47557110 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
2.04415270 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.52179721 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.15064449 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
1.40000000 1.00000000 0.0000000
0.35000000 0.00000000 1.0000000
a 16
$ SULFUR (13s,7p,2d) -> [13s,6p,2d]
$ S-TYPE FUNCTIONS
13 13 0
1564119.688470 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000
236349.2025120 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
35713.98400000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
5396.62770000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1249.70930000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
359.93426000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000
0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
119.17126000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000
43.98355800 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000
17.62667400 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000
5.42009030 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000
2.07387300 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000
0.42642466 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 0.00000000
0.15187254 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 1.00000000
$ P-TYPE FUNCTIONS
7 6 0
212.86586000 0.012776106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49.60019500 0.087688413 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
15.51553800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5.47557110 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
2.04415270 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.52179721 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.15064449 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
1.60000000 1.00000000 0.00000000
0.40000000 0.00000000 1.00000000
|
