/usr/share/mpqc/basis/3-21g.kv is in libsc-data 2.3.1-16ubuntu5.
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basis:(
%Elements References
%-------- ----------
% H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
%Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
% J. Am. Chem. Soc. 104, 2797 (1983).
% K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
%Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
% Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
%Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets.
% E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
%
%
% BASIS SET: (3s) -> [2s]
hydrogen: "3-21G": [
(type: [am = s]
{exp coef:0} = {
5.447178000 0.15628500
0.824547000 0.90469100
})
(type: [am = s]
{exp coef:0} = {
0.183192000 1.00000000
})
]
%
% BASIS SET: (3s) -> [2s]
helium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
13.626700000 0.17523000
1.999350000 0.89348300
})
(type: [am = s]
{exp coef:0} = {
0.382993000 1.00000000
})
]
%
% BASIS SET: (6s,3p) -> [3s,2p]
lithium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
36.838200000 0.06966860
5.481720000 0.38134600
1.113270000 0.68170200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.540205000 -0.26312700 0.16154600
0.102255000 1.14339000 0.91566300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.028565000 1.00000000 1.00000000
})
]
%
% BASIS SET: (6s,3p) -> [3s,2p]
beryllium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
71.887600000 0.06442630
10.728900000 0.36609600
2.222050000 0.69593400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.295480000 -0.42106400 0.20513200
0.268881000 1.22407000 0.88252800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.077350000 1.00000000 1.00000000
})
]
%
% BASIS SET: (6s,3p) -> [3s,2p]
boron: "3-21G": [
(type: [am = s]
{exp coef:0} = {
116.434000000 0.06296050
17.431400000 0.36330400
3.680160000 0.69725500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2.281870000 -0.36866200 0.23115200
0.465248000 1.19944000 0.86676400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.124328000 1.00000000 1.00000000
})
]
%
% BASIS SET: (6s,3p) -> [3s,2p]
carbon: "3-21G": [
(type: [am = s]
{exp coef:0} = {
172.256000000 0.06176690
25.910900000 0.35879400
5.533350000 0.70071300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.664980000 -0.39589700 0.23646000
0.770545000 1.21584000 0.86061900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.195857000 1.00000000 1.00000000
})
]
%
% BASIS SET: (6s,3p) -> [3s,2p]
nitrogen: "3-21G": [
(type: [am = s]
{exp coef:0} = {
242.766000000 0.05986570
36.485100000 0.35295500
7.814490000 0.70651300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
5.425220000 -0.41330100 0.23797200
1.149150000 1.22442000 0.85895300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.283205000 1.00000000 1.00000000
})
]
%
% BASIS SET: (6s,3p) -> [3s,2p]
oxygen: "3-21G": [
(type: [am = s]
{exp coef:0} = {
322.037000000 0.05923940
48.430800000 0.35150000
10.420600000 0.70765800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
7.402940000 -0.40445300 0.24458600
1.576200000 1.22156000 0.85395500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.373684000 1.00000000 1.00000000
})
]
%
% BASIS SET: (6s,3p) -> [3s,2p]
fluorine: "3-21G": [
(type: [am = s]
{exp coef:0} = {
413.801000000 0.05854830
62.244600000 0.34930800
13.434000000 0.70963200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
9.777590000 -0.40732700 0.24668000
2.086170000 1.22314000 0.85232100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.482383000 1.00000000 1.00000000
})
]
%
% BASIS SET: (6s,3p) -> [3s,2p]
neon: "3-21G": [
(type: [am = s]
{exp coef:0} = {
515.724000000 0.05814300
77.653800000 0.34795100
16.813600000 0.71071400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
12.483000000 -0.40992200 0.24746000
2.664510000 1.22431000 0.85174300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.606250000 1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,6p) -> [4s,3p]
sodium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
547.613000000 0.06749110
82.067800000 0.39350500
17.691700000 0.66560500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
17.540700000 -0.11193700 0.12823300
3.793980000 0.25465400 0.47153300
0.906441000 0.84441700 0.60427300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.501824000 -0.21966000 0.00906650
0.060945800 1.08912000 0.99720200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.024434900 1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,6p) -> [4s,3p]
magnesium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
652.841000000 0.06759820
98.380500000 0.39177800
21.299600000 0.66666100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
23.372700000 -0.11024600 0.12101400
5.199530000 0.18411900 0.46281000
1.315080000 0.89639900 0.60690700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.611349000 -0.36110100 0.02426330
0.141841000 1.21505000 0.98667300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.046401100 1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,6p) -> [4s,3p]
aluminum: "3-21G": [
(type: [am = s]
{exp coef:0} = {
775.737000000 0.06683470
116.952000000 0.38906100
25.332600000 0.66946800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
29.479600000 -0.10790200 0.11757400
6.633140000 0.14624500 0.46117400
1.726750000 0.92373000 0.60553500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.946160000 -0.32032700 0.05193830
0.202506000 1.18412000 0.97266000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.063908800 1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,6p) -> [4s,3p]
silicon: "3-21G": [
(type: [am = s]
{exp coef:0} = {
910.655000000 0.06608230
137.336000000 0.38622900
29.760100000 0.67238000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
36.671600000 -0.10451100 0.11335500
8.317290000 0.10741000 0.45757800
2.216450000 0.95144600 0.60742700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.079130000 -0.37610800 0.06710300
0.302422000 1.25165000 0.95688300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.093339200 1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,6p) -> [4s,3p]
phosphorus: "3-21G": [
(type: [am = s]
{exp coef:0} = {
1054.900000000 0.06554100
159.195000000 0.38403600
34.530400000 0.67454100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
44.286600000 -0.10213000 0.11085100
10.101900000 0.08159200 0.45649500
2.739970000 0.96978800 0.60693600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.218650000 -0.37149500 0.09158200
0.395546000 1.27099000 0.93492400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.122811000 1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,6p) -> [4s,3p]
sulfur: "3-21G": [
(type: [am = s]
{exp coef:0} = {
1210.620000000 0.06500700
182.747000000 0.38204000
39.667300000 0.67654500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
52.223600000 -0.10031000 0.10964600
11.962900000 0.06508800 0.45764900
3.289110000 0.98145500 0.60426100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.223840000 -0.28608900 0.16477700
0.457303000 1.22806000 0.87085500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.142269000 1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,6p) -> [4s,3p]
chlorine: "3-21G": [
(type: [am = s]
{exp coef:0} = {
1376.400000000 0.06458270
207.857000000 0.38036300
45.155400000 0.67819000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
60.801400000 -0.09876390 0.10859800
13.976500000 0.05113380 0.45868200
3.887100000 0.99133700 0.60196200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.352990000 -0.22240100 0.21921600
0.526955000 1.18252000 0.82232100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.166714000 1.00000000 1.00000000
})
]
%
% BASIS SET: (9s,6p) -> [4s,3p]
argon: "3-21G": [
(type: [am = s]
{exp coef:0} = {
1553.710000000 0.06417070
234.678000000 0.37879700
51.012100000 0.67975200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
70.045300000 -0.09746610 0.10761900
16.147300000 0.03905690 0.45957600
4.534920000 0.99991600 0.60004100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.542090000 -0.17686600 0.25568700
0.607267000 1.14690000 0.78984200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.195373000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [5s,4p]
potassium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
1721.175500000 0.06487470
260.016330000 0.38085930
56.624554000 0.67736810
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
71.557200000 -0.10934290 0.13396540
15.438940000 0.11306400 0.53026730
4.474551000 0.94625750 0.51179920
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.121275000 -0.26997300 0.01994922
1.188621000 0.36463230 0.43402130
0.375674000 0.81075330 0.64532260
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.244577000 -0.26882500 0.00030810
0.038972000 1.12898300 0.99987870
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.016063000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p) -> [5s,4p]
calcium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
1915.434800000 0.06462400
289.533240000 0.37983800
63.106352000 0.67832900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
80.397440000 -0.10930300 0.13543300
17.330750000 0.10890000 0.53722200
5.083624000 0.94927700 0.50180400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.782229000 -0.28160700 0.01900900
1.462558000 0.34105100 0.43603800
0.479223000 0.83810400 0.63867100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.439682000 -0.26970500 0.00030800
0.059130000 1.11329300 0.99989600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.023897000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
scandium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
2119.887000000 0.06442100
320.429900000 0.37916000
69.898930000 0.67896300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
89.764500000 -0.10938400 0.13632800
19.385100000 0.10507000 0.54186000
5.731423000 0.95220500 0.49505500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
5.491938000 -0.28521100 0.01761400
1.743742000 0.32415500 0.43364500
0.566227000 0.85659200 0.64255100
})
(type: [am = d]
{exp coef:0} = {
5.722215000 0.26523600
1.360849000 0.85586100
})
(type: [am = d]
{exp coef:0} = {
0.322652000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.516802000 -0.26267800 0.00032700
0.067214000 1.10807900 0.99989300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.025985000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
titanium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
2335.020000000 0.06421700
353.044100000 0.37841200
77.058450000 0.67968100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
99.573870000 -0.10947200 0.13729700
21.546710000 0.10194300 0.54587500
6.413965000 0.95462200 0.48906800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
6.238279000 -0.28613700 0.01923700
1.996108000 0.32182800 0.44044200
0.646490000 0.85955100 0.63562000
})
(type: [am = d]
{exp coef:0} = {
7.083666000 0.26292100
1.709634000 0.85577200
})
(type: [am = d]
{exp coef:0} = {
0.414123000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.573285000 -0.24245000 0.00029200
0.073119000 1.10007500 0.99990700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.026538000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
vanadium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
2563.877000000 0.06394800
387.534000000 0.37759400
84.598230000 0.68054200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
109.793800000 -0.10983600 0.13842100
23.769210000 0.10070700 0.55048900
7.122961000 0.95563300 0.48241700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
6.981204000 -0.28845900 0.02182100
2.219839000 0.33643600 0.45676200
0.719803000 0.84819000 0.61867500
})
(type: [am = d]
{exp coef:0} = {
8.342917000 0.26406200
2.032944000 0.85396600
})
(type: [am = d]
{exp coef:0} = {
0.495712000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.631262000 -0.23649000 0.00019000
0.080062000 1.09772100 0.99994000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.028865000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
chromium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
2798.294000000 0.06382400
423.137000000 0.37708400
92.438860000 0.68098900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
120.280600000 -0.11777900 0.13987800
26.037270000 0.10143100 0.55598300
7.844172000 0.95719800 0.47481800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
7.793276000 -0.28885700 0.02218500
2.497196000 0.33511500 0.46162500
0.805142000 0.85024800 0.61453900
})
(type: [am = d]
{exp coef:0} = {
9.625339000 0.26559600
2.362264000 0.85215600
})
(type: [am = d]
{exp coef:0} = {
0.577094000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.703921000 -0.23225100 0.00018000
0.086162000 1.09367100 0.99994500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.032199000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
manganese: "3-21G": [
(type: [am = s]
{exp coef:0} = {
3041.686000000 0.06374500
460.090100000 0.37674900
100.595800000 0.68124700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
131.767300000 -0.11029600 0.14045400
28.569150000 0.09819000 0.55780200
8.660501000 0.95765900 0.47150100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
8.569081000 -0.29171400 0.02422400
2.768178000 0.34396300 0.46866000
0.887288000 0.84519800 0.60742100
})
(type: [am = d]
{exp coef:0} = {
11.068840000 0.26527200
2.730707000 0.85179500
})
(type: [am = d]
{exp coef:0} = {
0.668509000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.767443000 -0.23000400 0.00030800
0.092025000 1.09145000 0.99990700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.033265000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
iron: "3-21G": [
(type: [am = s]
{exp coef:0} = {
3299.184000000 0.06358600
499.088600000 0.37620200
109.161400000 0.68178500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
143.465200000 -0.11055200 0.14110100
31.168580000 0.09684700 0.56038700
9.483612000 0.95879700 0.46764400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
9.464565000 -0.29205600 0.02376200
3.100373000 0.33752400 0.46891100
0.986493000 0.85194200 0.60831100
})
(type: [am = d]
{exp coef:0} = {
12.354490000 0.26861100
3.055605000 0.84927200
})
(type: [am = d]
{exp coef:0} = {
0.738591000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.853412000 -0.22794400 -0.00042600
0.098812000 1.08828700 1.00012400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.036442000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
cobalt: "3-21G": [
(type: [am = s]
{exp coef:0} = {
3564.762000000 0.06348700
539.390800000 0.37581800
118.044900000 0.68212200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
155.438200000 -0.11098700 0.14206400
33.815610000 0.09676700 0.56344400
10.333230000 0.95899200 0.46302400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
10.381520000 -0.29226200 0.02631300
3.382714000 0.34325100 0.47691700
1.076954000 0.84696300 0.59915400
})
(type: [am = d]
{exp coef:0} = {
13.740700000 0.27095500
3.408983000 0.84734200
})
(type: [am = d]
{exp coef:0} = {
0.818641000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.909015000 -0.21746000 0.00022800
0.105041000 1.08499800 0.99993400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.037257000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
nickel: "3-21G": [
(type: [am = s]
{exp coef:0} = {
3848.005000000 0.06326600
582.030700000 0.37517100
127.367400000 0.68282400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
168.289600000 -0.11111500 0.14249000
36.656330000 0.09532400 0.56554700
11.232120000 0.96016100 0.45999300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
11.358770000 -0.29206000 0.02613800
3.738846000 0.33754100 0.47659800
1.182463000 0.85253300 0.60038000
})
(type: [am = d]
{exp coef:0} = {
15.220690000 0.27260600
3.786020000 0.84592800
})
(type: [am = d]
{exp coef:0} = {
0.904557000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.988904000 -0.21368700 0.00029400
0.111025000 1.08193300 0.99991700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.039258000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
copper: "3-21G": [
(type: [am = s]
{exp coef:0} = {
4134.302000000 0.06318800
625.491200000 0.37484500
136.955600000 0.68310000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
181.496000000 -0.11132000 0.14308400
39.574310000 0.09448700 0.56775600
12.162460000 0.96087900 0.45671400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
12.351110000 -0.29222300 0.02772700
4.049651000 0.34299100 0.48352400
1.279225000 0.84794600 0.59297800
})
(type: [am = d]
{exp coef:0} = {
16.759380000 0.27411200
4.178977000 0.84462500
})
(type: [am = d]
{exp coef:0} = {
0.994327000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.049804000 -0.20650800 0.00013900
0.116933000 1.07927300 0.99996100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.000751000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,2d]
zinc: "3-21G": [
(type: [am = s]
{exp coef:0} = {
4432.288000000 0.06309300
670.660100000 0.37450400
146.902400000 0.68341600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
195.004200000 -0.11162800 0.14380600
42.568890000 0.09433600 0.57000200
13.121430000 0.96110000 0.45331200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
13.402310000 -0.29178100 0.02870500
4.399906000 0.34261400 0.48625200
1.385148000 0.84828400 0.59023500
})
(type: [am = d]
{exp coef:0} = {
18.368200000 0.27538600
4.591304000 0.84347700
})
(type: [am = d]
{exp coef:0} = {
1.090203000 1.00000000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.121558000 -0.20237100 0.00034400
0.122944000 1.07703500 0.99990500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.042193000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
gallium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
4751.897900000 0.06284000
718.920540000 0.37361100
157.445920000 0.68436300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
209.583400000 -0.11151600 0.14426600
45.691710000 0.09269600 0.57317800
14.132970000 0.96228700 0.44908600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
14.599540000 0.29102900 0.02656200
4.860842000 -0.32318800 0.48331400
1.549111000 -0.86439100 0.59243000
})
(type: [am = d]
{exp coef:0} = {
21.292530000 0.16199000
5.393166000 0.51167400
1.333883000 0.58987300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.267943000 -0.28513100 0.03018300
0.188399000 1.12802200 0.98846600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.057237000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
germanium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
5073.749900000 0.06272500
767.724170000 0.37316700
168.188810000 0.68478700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
224.436000000 -0.11151500 0.14464000
48.955430000 0.09120000 0.57538000
15.183700000 0.96344900 0.44599500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
15.912570000 -0.28956500 0.02297300
5.441437000 0.29388300 0.47324500
1.742603000 0.88919900 0.60327800
})
(type: [am = d]
{exp coef:0} = {
24.321421000 0.15779900
6.223814000 0.51149200
1.588737000 0.58577000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.466538000 -0.39673400 0.02789300
0.263093000 1.19067000 0.98749000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.084821000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
arsenic: "3-21G": [
(type: [am = s]
{exp coef:0} = {
5407.613800000 0.06260100
818.174360000 0.37277900
179.265690000 0.68518400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
237.778300000 -0.11283800 0.14968000
54.256620000 0.08722700 0.56232200
16.328030000 0.96818800 0.45932300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
17.101850000 -0.29145400 0.02568600
5.805144000 0.29696200 0.48339700
1.902084000 0.88657900 0.58878500
})
(type: [am = d]
{exp coef:0} = {
27.437209000 0.15449500
7.084044000 0.51143200
1.855823000 0.58219400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.675404000 -0.50576100 0.02528200
0.341656000 1.25176400 0.98743300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.113630000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
selenium: "3-21G": [
(type: [am = s]
{exp coef:0} = {
5751.321500000 0.06249300
870.257210000 0.37236800
190.729490000 0.68558000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
255.016400000 -0.11190800 0.14614900
55.576540000 0.09099900 0.58137100
17.356610000 0.96366800 0.43746000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
18.445680000 -0.29179300 0.02442100
6.328759000 0.28462100 0.48336500
2.096758000 0.89730500 0.58790400
})
(type: [am = d]
{exp coef:0} = {
30.627464000 0.15198600
7.971276000 0.51164000
2.134810000 0.57869400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.872633000 -0.56776400 0.02825500
0.417474000 1.29412700 0.98490600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.137091000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
bromine: "3-21G": [
(type: [am = s]
{exp coef:0} = {
6103.289900000 0.06241800
923.697430000 0.37204100
202.520310000 0.68587300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
270.601500000 -0.11214900 0.14775100
58.253570000 0.09314500 0.60105600
18.469330000 0.96167900 0.41287000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
19.761420000 -0.29387000 0.02500700
6.821752000 0.28026600 0.48661000
2.291629000 0.90203600 0.58242300
})
(type: [am = d]
{exp coef:0} = {
33.965097000 0.14966700
8.900831000 0.51174800
2.428436000 0.57591500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2.131206000 -0.65180300 0.02870800
0.499354000 1.33601200 0.98407000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.164764000 1.00000000 1.00000000
})
]
%
% BASIS SET: (12s,9p,3d) -> [5s,4p,1d]
krypton: "3-21G": [
(type: [am = s]
{exp coef:0} = {
6446.630700000 0.06254000
976.875700000 0.37210700
214.479550000 0.68561100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
287.644600000 -0.11206100 0.14752800
62.620090000 0.09013900 0.58689200
19.691740000 0.96433000 0.42950700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
21.123210000 -0.29581700 0.02607000
7.303286000 0.27921700 0.49225000
2.488850000 0.90373000 0.57427400
})
(type: [am = d]
{exp coef:0} = {
37.368103000 0.14794700
9.854313000 0.51217200
2.732795000 0.57295000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2.361374000 -0.72024500 0.02877500
0.586016000 1.37684600 0.98333900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.194447000 1.00000000 1.00000000
})
]
)
|