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mirror of https://github.com/pfloos/quack synced 2024-10-31 19:23:52 +01:00
quack/basis/6-311g_2df_2pd
2020-01-17 13:57:03 +01:00

386 lines
11 KiB
Plaintext

HYDROGEN
S 3
1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1
1 0.3258400 1.0000000
S 1
1 0.1027410 1.0000000
P 1
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
D 1
1 1.0000000 1.0000000
HELIUM
S 3
1 98.1243000 0.0287452
2 14.7689000 0.2080610
3 3.3188300 0.8376350
S 1
1 0.8740470 1.0000000
S 1
1 0.2445640 1.0000000
P 1
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
D 1
1 2.0000000 1.0000000
LITHIUM
S 6
1 900.4600000 0.00228704
2 134.4330000 0.0176350
3 30.4365000 0.0873434
4 8.6263900 0.2809770
5 2.4833200 0.6587410
6 0.3031790 0.1187120
S 3
1 4.8689000 0.0933293
2 0.8569240 0.9430450
3 0.2432270 -0.0027983
P 3
1 4.8689000 0.0327661
2 0.8569240 0.1597920
3 0.2432270 0.8856670
S 1
1 0.0635070 1.0000000
P 1
1 0.0635070 1.0000000
S 1
1 0.0243683 1.0000000
P 1
1 0.0243683 1.0000000
D 1
1 0.4000000 1.0000000
D 1
1 0.1000000 1.0000000
F 1
1 0.1500000 1.0000000
BERYLLIUM
S 6
1 1682.8000000 0.00228574
2 251.7150000 0.0175938
3 57.4116000 0.0863315
4 16.5171000 0.2818350
5 4.8536400 0.6405940
6 0.6268630 0.1444670
S 3
1 8.3093800 0.1086210
2 1.7407500 0.9273010
3 0.4858160 -0.0029717
P 3
1 8.3093800 0.0361344
2 1.7407500 0.2169580
3 0.4858160 0.8418390
S 1
1 0.1636130 1.0000000
P 1
1 0.1636130 1.0000000
S 1
1 0.0567285 1.0000000
P 1
1 0.0567285 1.0000000
D 1
1 0.5100000 1.0000000
D 1
1 0.1275000 1.0000000
F 1
1 0.2600000 1.0000000
BORON
S 6
1 2858.8900000 0.00215375
2 428.1400000 0.0165823
3 97.5282000 0.0821870
4 27.9693000 0.2766180
5 8.2157700 0.6293160
6 1.1127800 0.1737700
S 3
1 13.2415000 0.1174430
2 3.0016600 0.9180020
3 0.9128560 -0.0026510
P 3
1 13.2415000 0.0418100
2 3.0016600 0.2365750
3 0.9128560 0.8162140
S 1
1 0.3154540 1.0000000
P 1
1 0.3154540 1.0000000
S 1
1 0.0988563 1.0000000
P 1
1 0.0988563 1.0000000
D 1
1 0.8020000 1.0000000
D 1
1 0.2005000 1.0000000
F 1
1 0.5000000 1.0000000
CARBON
S 6
1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
S 3
1 20.9642000 0.1146600
2 4.8033100 0.9199990
3 1.4593300 -0.0030307
P 3
1 20.9642000 0.0402487
2 4.8033100 0.2375940
3 1.4593300 0.8158540
S 1
1 0.4834560 1.0000000
P 1
1 0.4834560 1.0000000
S 1
1 0.1455850 1.0000000
P 1
1 0.1455850 1.0000000
D 1
1 1.2520000 1.0000000
D 1
1 0.3130000 1.0000000
F 1
1 0.8000000 1.0000000
NITROGEN
S 6
1 6293.4800000 0.00196979
2 949.0440000 0.0149613
3 218.7760000 0.0735006
4 63.6916000 0.2489370
5 18.8282000 0.6024600
6 2.7202300 0.2562020
S 3
1 30.6331000 0.1119060
2 7.0261400 0.9216660
3 2.1120500 -0.0025692
P 3
1 30.6331000 0.0383119
2 7.0261400 0.2374030
3 2.1120500 0.8175920
S 1
1 0.6840090 1.0000000
P 1
1 0.6840090 1.0000000
S 1
1 0.2008780 1.0000000
P 1
1 0.2008780 1.0000000
D 1
1 1.8260000 1.0000000
D 1
1 0.4565000 1.0000000
F 1
1 1.0000000 1.0000000
OXYGEN
S 6
1 8588.5000000 0.00189515
2 1297.2300000 0.0143859
3 299.2960000 0.0707320
4 87.3771000 0.2400010
5 25.6789000 0.5947970
6 3.7400400 0.2808020
S 3
1 42.1175000 0.1138890
2 9.6283700 0.9208110
3 2.8533200 -0.0032745
P 3
1 42.1175000 0.0365114
2 9.6283700 0.2371530
3 2.8533200 0.8197020
S 1
1 0.9056610 1.0000000
P 1
1 0.9056610 1.0000000
S 1
1 0.2556110 1.0000000
P 1
1 0.2556110 1.0000000
D 1
1 2.5840000 1.0000000
D 1
1 0.6460000 1.0000000
F 1
1 1.4000000 1.0000000
FLUORINE
S 6
1 11427.1000000 0.00180093
2 1722.3500000 0.0137419
3 395.7460000 0.0681334
4 115.1390000 0.2333250
5 33.6026000 0.5890860
6 4.9190100 0.2995050
S 3
1 55.4441000 0.1145360
2 12.6323000 0.9205120
3 3.7175600 -0.0033780
P 3
1 55.4441000 0.0354609
2 12.6323000 0.2374510
3 3.7175600 0.8204580
S 1
1 1.1654500 1.0000000
P 1
1 1.1654500 1.0000000
S 1
1 0.3218920 1.0000000
P 1
1 0.3218920 1.0000000
D 1
1 3.5000000 1.0000000
D 1
1 0.8750000 1.0000000
F 1
1 1.8500000 1.0000000
NEON
S 6
1 13995.7000000 0.00183276
2 2117.1000000 0.0138827
3 490.4250000 0.0680687
4 143.8330000 0.2313280
5 41.9265000 0.5858900
6 6.1568400 0.3058830
S 3
1 69.1211000 0.1191490
2 15.8350000 0.9173750
3 4.6732600 -0.0040584
P 3
1 69.1211000 0.0356574
2 15.8350000 0.2394770
3 4.6732600 0.8184610
S 1
1 1.4575600 1.0000000
P 1
1 1.4575600 1.0000000
S 1
1 0.3970570 1.0000000
P 1
1 0.3970570 1.0000000
D 1
1 4.6080000 1.0000000
D 1
1 1.1520000 1.0000000
F 1
1 2.5000000 1.0000000
POTASSIUM
S 6
1 182594.0000000 0.000227747
2 27369.0000000 0.00176640
3 6229.1700000 0.00919497
4 1764.5800000 0.03745510
5 577.0510000 0.12204500
6 210.2490000 0.29899000
S 2
1 82.6178000 0.4051470
2 33.2332000 0.2925320
S 1
1 8.1064900 1.0000000
S 1
1 3.3340300 1.0000000
S 1
1 0.8455440 1.0000000
S 1
1 0.3282160 1.0000000
S 1
1 0.0364035 1.0000000
S 1
1 0.0176463 1.0000000
P 3
1 891.0540000 0.00218429
2 211.0160000 0.0175891
3 67.6714000 0.0817775
P 3
1 25.2715000 0.2456560
2 10.1390000 0.4339840
3 4.2018600 0.3623770
P 1
1 1.6250700 1.0000000
P 1
1 0.6437700 1.0000000
P 1
1 0.2461300 1.0000000
P 1
1 0.0454400 1.0000000
P 1
1 0.0161600 1.0000000
D 3
1 13.3700000 0.0316016
2 3.4210000 0.1568790
3 1.0630000 0.3905820
D 1
1 0.4580000 1.0000000
D 1
1 0.1145000 1.0000000
F 1
1 1.1100000 1.0000000
CALCIUM
S 6
1 202699.0000000 0.000222964
2 30382.5000000 0.00172932
3 6915.0800000 0.00900226
4 1959.0200000 0.0366699
5 640.9360000 0.1194100
6 233.9770000 0.2918250
S 2
1 92.2892000 0.4044150
2 37.2545000 0.2963130
S 1
1 9.1319800 1.0000000
S 1
1 3.8177900 1.0000000
S 1
1 1.0493500 1.0000000
S 1
1 0.4286600 1.0000000
S 1
1 0.0628226 1.0000000
S 1
1 0.0260162 1.0000000
P 3
1 1019.7600000 0.00205986
2 241.5960000 0.01665010
3 77.6370000 0.07776460
P 3
1 29.1154000 0.2418060
2 11.7626000 0.4325780
3 4.9228900 0.3673250
P 1
1 1.9064500 1.0000000
P 1
1 0.7369000 1.0000000
P 1
1 0.2764200 1.0000000
P 1
1 0.0602700 1.0000000
P 1
1 0.0179100 1.0000000
D 3
1 15.0800000 0.0368947
2 3.9260000 0.1778200
3 1.2330000 0.4255130
D 1
1 0.5200000 1.0000000
D 1
1 0.1300000 1.0000000
F 1
1 1.3300000 1.0000000