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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-14 11:41:32 +02:00
qp2/data/basis/6-311g
2019-01-25 11:39:31 +01:00

966 lines
31 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
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
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
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
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
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
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
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
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
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
SODIUM
S 6
1 36166.4000000 0.0010320
2 5372.5800000 0.0080710
3 1213.2100000 0.0421290
4 339.6230000 0.1697890
5 109.5530000 0.5146210
6 38.7773000 0.3798170
S 3
1 38.7773000 0.3747620
2 14.5759000 0.5757690
3 5.2699300 0.1129330
S 1
1 1.8277700 1.0000000
S 1
1 0.6199480 1.0000000
S 1
1 0.0572400 1.0000000
S 1
1 0.0240480 1.0000000
P 4
1 144.6450000 0.0114850
2 33.9074000 0.0823830
3 10.6285000 0.3196580
4 3.8238900 0.7012950
P 2
1 1.4442900 0.6385060
2 0.5526210 0.4253650
P 1
1 0.1887200 1.0000000
P 1
1 0.0465010 1.0000000
P 1
1 0.0162850 1.0000000
MAGNESIUM
S 6
1 43866.5000000 0.0009180
2 6605.3700000 0.0070470
3 1513.2600000 0.0359410
4 432.3170000 0.1414610
5 142.1490000 0.4267640
6 51.3983000 0.4979750
S 3
1 51.3983000 0.2513550
2 19.9196000 0.6186710
3 8.0247400 0.1884170
S 1
1 2.5081700 1.0000000
S 1
1 0.8715310 1.0000000
S 1
1 0.1081880 1.0000000
S 1
1 0.0401300 1.0000000
P 4
1 193.8540000 0.0101880
2 45.4420000 0.0753600
3 14.1864000 0.3074190
4 5.0575100 0.7175750
P 2
1 1.8886100 0.6673390
2 0.7226520 0.3946490
P 1
1 0.2364170 1.0000000
P 1
1 0.0933580 1.0000000
P 1
1 0.0348090 1.0000000
ALUMINUM
S 6
1 54866.4890000 0.0008390
2 8211.7665000 0.0065270
3 1866.1761000 0.0336660
4 531.1293400 0.1329020
5 175.1179700 0.4012660
6 64.0055000 0.5313380
S 3
1 64.0055000 0.2023050
2 25.2925070 0.6247900
3 10.5349100 0.2274390
S 1
1 3.2067110 1.0000000
S 1
1 1.1525550 1.0000000
S 1
1 0.1766780 1.0000000
S 1
1 0.0652370 1.0000000
P 4
1 259.2836200 0.0094480
2 61.0768700 0.0709740
3 19.3032370 0.2956360
4 7.0108820 0.7282190
P 2
1 2.6738650 0.6444670
2 1.0365960 0.4174130
P 1
1 0.3168190 1.0000000
P 1
1 0.1142570 1.0000000
P 1
1 0.0413970 1.0000000
SILICON
S 6
1 69379.2300000 0.0007570
2 10354.9400000 0.0059320
3 2333.8796000 0.0310880
4 657.1429500 0.1249670
5 214.3011300 0.3868970
6 77.6291680 0.5548880
S 3
1 77.6291680 0.1778810
2 30.6308070 0.6277650
3 12.8012950 0.2476230
S 1
1 3.9268660 1.0000000
S 1
1 1.4523430 1.0000000
S 1
1 0.2562340 1.0000000
S 1
1 0.0942790 1.0000000
P 4
1 335.4831900 0.0088660
2 78.9003660 0.0682990
3 24.9881500 0.2909580
4 9.2197110 0.7321170
P 2
1 3.6211400 0.6198790
2 1.4513100 0.4391480
P 1
1 0.5049770 1.0000000
P 1
1 0.1863170 1.0000000
P 1
1 0.0654320 1.0000000
PHOSPHORUS
S 6
1 77492.4000000 0.0007810
2 11605.8000000 0.0060680
3 2645.9600000 0.0311600
4 754.9760000 0.1234310
5 248.7550000 0.3782090
6 91.1565000 0.5632620
S 3
1 91.1565000 0.1602550
2 36.2257000 0.6276470
3 15.2113000 0.2638490
S 1
1 4.7941700 1.0000000
S 1
1 1.8079300 1.0000000
S 1
1 0.3568160 1.0000000
S 1
1 0.1147830 1.0000000
P 4
1 384.8430000 0.0092060
2 90.5521000 0.0698740
3 29.1339000 0.2924700
4 10.8862000 0.7281030
P 2
1 4.3525900 0.6283490
2 1.7770600 0.4280440
P 1
1 0.6970050 1.0000000
P 1
1 0.2535320 1.0000000
P 1
1 0.0684930 1.0000000
SULFUR
S 6
1 93413.4000000 0.0007430
2 13961.7000000 0.0057930
3 3169.9100000 0.0299540
4 902.4560000 0.1190280
5 297.1580000 0.3684320
6 108.7020000 0.5772990
S 3
1 108.7020000 0.1431860
2 43.1553000 0.6244650
3 18.1079000 0.2833660
S 1
1 5.5600900 1.0000000
S 1
1 2.1318300 1.0000000
S 1
1 0.4204030 1.0000000
S 1
1 0.1360450 1.0000000
P 4
1 495.0400000 0.0083090
2 117.2210000 0.0640240
3 37.7749000 0.2776140
4 14.0584000 0.7450760
P 2
1 5.5657400 0.6137120
2 2.2629700 0.4438180
P 1
1 0.8079940 1.0000000
P 1
1 0.2774600 1.0000000
P 1
1 0.0771410 1.0000000
CHLORINE
S 6
1 105819.0000000 0.0007380
2 15872.0000000 0.0057180
3 3619.6500000 0.0294950
4 1030.8000000 0.1172860
5 339.9080000 0.3629490
6 124.5380000 0.5841490
S 3
1 124.5380000 0.1341770
2 49.5135000 0.6242500
3 20.8056000 0.2917560
S 1
1 6.5834600 1.0000000
S 1
1 2.5646800 1.0000000
S 1
1 0.5597630 1.0000000
S 1
1 0.1832730 1.0000000
P 5
1 589.7760000 0.0023910
2 139.8490000 0.0185040
3 45.1413000 0.0813770
4 16.8733000 0.2215520
5 6.7411000 0.7725690
P 2
1 6.7411000 -1.5722440
2 2.7715200 0.9923890
P 1
1 1.0238700 1.0000000
P 1
1 0.3813680 1.0000000
P 1
1 0.1094370 1.0000000
ARGON
S 6
1 118022.3800000 0.0007470
2 17683.5410000 0.0057900
3 4027.7657000 0.0299190
4 1145.3977000 0.1192060
5 377.1637500 0.3690280
6 138.1596900 0.5764590
S 3
1 138.1596900 0.1439270
2 54.9891170 0.6229380
3 23.1706670 0.2839640
S 1
1 7.3778600 1.0000000
S 1
1 2.9236880 1.0000000
S 1
1 0.6504050 1.0000000
S 1
1 0.2328250 1.0000000
P 5
1 663.0620100 0.0030820
2 157.0928100 0.0241650
3 50.2311000 0.1082230
4 18.6353450 0.2941920
5 7.4465370 0.6878620
P 2
1 7.4465370 -0.1214482
2 3.0956980 0.1632370
P 1
1 1.1064630 1.0000000
P 1
1 0.4156010 1.0000000
P 1
1 0.1454490 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
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
GALLIUM
S 6
1 333800.0000000 0.00083805
2 50100.0000000 0.00624660
3 11510.0000000 0.03202800
4 3292.0000000 0.12709000
5 1089.0000000 0.39092000
6 401.0000000 0.54643000
S 3
1 401.0000000 0.1807800
2 159.3000000 0.6223900
3 67.5900000 0.2495300
S 1
1 24.8900000 1.0000000
S 1
1 10.6800000 1.0000000
S 1
1 3.3860000 1.0000000
S 1
1 1.3310000 1.0000000
S 1
1 0.1853000 1.0000000
S 1
1 0.0662100 1.0000000
P 3
1 2181.0000000 0.0225650
2 515.4000000 0.1836300
3 164.8000000 0.8598400
P 3
1 61.4000000 0.3434500
2 24.9800000 0.5056100
3 10.4400000 0.2622400
P 3
1 10.4400000 0.0641300
2 5.5890000 0.3788400
3 2.5170000 0.6166900
P 1
1 1.0530000 1.0000000
P 1
1 0.2915000 1.0000000
P 1
1 0.1210000 1.0000000
P 1
1 0.0399000 1.0000000
D 4
1 67.1400000 0.0309570
2 18.9400000 0.1748000
3 6.4260000 0.4434600
4 2.1900000 0.5670200
D 1
1 0.6725000 1.0000000
GERMANIUM
S 6
1 357500.0000000 0.00083898
2 53670.0000000 0.00626350
3 12300.0000000 0.03203600
4 3512.0000000 0.12751000
5 1161.0000000 0.39165000
6 428.0000000 0.54528000
S 3
1 428.0000000 0.1816000
2 170.0000000 0.6224800
3 72.0600000 0.2487200
S 1
1 26.6900000 1.0000000
S 1
1 11.5000000 1.0000000
S 1
1 3.7420000 1.0000000
S 1
1 1.4990000 1.0000000
S 1
1 0.2292000 1.0000000
S 1
1 0.0867500 1.0000000
P 3
1 2345.0000000 0.0225140
2 554.2000000 0.1833500
3 177.3000000 0.8600300
P 3
1 66.1300000 0.3430600
2 26.9000000 0.5065200
3 11.2600000 0.2614100
P 3
1 11.2600000 0.0672460
2 6.1160000 0.3723800
3 2.8190000 0.6176300
P 1
1 1.2110000 1.0000000
P 1
1 0.3568000 1.0000000
P 1
1 0.1621000 1.0000000
P 1
1 0.0608400 1.0000000
D 4
1 74.8400000 0.0303900
2 21.2300000 0.1731900
3 7.2970000 0.4409000
4 2.5490000 0.5653200
D 1
1 0.8165000 1.0000000
ARSENIC
S 6
1 381200.0000000 0.00083327
2 57240.0000000 0.00621980
3 13110.0000000 0.03203000
4 3743.0000000 0.12729000
5 1238.0000000 0.39132000
6 456.3000000 0.54581000
S 3
1 456.3000000 0.1809700
2 181.4000000 0.6218000
3 77.0700000 0.2498800
S 1
1 28.5700000 1.0000000
S 1
1 12.3600000 1.0000000
S 1
1 4.1170000 1.0000000
S 1
1 1.6780000 1.0000000
S 1
1 0.2761000 1.0000000
S 1
1 0.1105000 1.0000000
P 3
1 2528.0000000 0.0222710
2 597.3000000 0.1819900
3 190.7000000 0.8613300
P 3
1 70.9600000 0.3433800
2 28.8900000 0.5059800
3 12.1300000 0.2612800
P 3
1 12.1300000 0.0685360
2 6.5330000 0.3828200
3 3.0280000 0.6059900
P 1
1 1.3440000 1.0000000
P 1
1 0.5823000 1.0000000
P 1
1 0.2558000 1.0000000
P 1
1 0.0865100 1.0000000
D 4
1 86.0500000 0.0279890
2 24.4900000 0.1650200
3 8.4420000 0.4373600
4 2.9810000 0.5725500
D 1
1 0.9790000 1.0000000
SELENIUM
S 6
1 405400.0000000 0.0008310
2 60850.0000000 0.0062331
3 13910.0000000 0.0320710
4 3989.0000000 0.1263600
5 1324.0000000 0.3889900
6 487.0000000 0.5488800
S 3
1 487.0000000 0.1796300
2 193.2000000 0.6222700
3 82.1900000 0.2506700
S 1
1 30.5200000 1.0000000
S 1
1 13.2500000 1.0000000
S 1
1 4.5100000 1.0000000
S 1
1 1.8670000 1.0000000
S 1
1 0.3190000 1.0000000
S 1
1 0.1120000 1.0000000
P 3
1 2706.0000000 0.0221460
2 638.6000000 0.1818000
3 203.8000000 0.8615500
P 3
1 75.9600000 0.3424300
2 31.0200000 0.5054100
3 13.0500000 0.2623700
P 3
1 13.0500000 0.0701630
2 6.9860000 0.3841900
3 3.2340000 0.6036800
P 1
1 1.4750000 1.0000000
P 1
1 0.7275000 1.0000000
P 1
1 0.2869000 1.0000000
P 1
1 0.0967900 1.0000000
D 4
1 99.0100000 0.0255960
2 28.4100000 0.1545900
3 9.8630000 0.4287800
4 3.5140000 0.5862000
D 1
1 1.1710000 1.0000000
BROMINE
S 6
1 439700.0000000 0.0008130
2 66030.0000000 0.0062850
3 15140.0000000 0.0319200
4 4317.0000000 0.1288000
5 1414.0000000 0.3946000
6 523.9000000 0.5413000
S 3
1 523.9000000 0.1831000
2 207.7000000 0.6176000
3 86.5400000 0.2538000
S 1
1 30.5200000 1.0000000
S 1
1 12.9800000 1.0000000
S 1
1 4.4120000 1.0000000
S 1
1 1.8620000 1.0000000
S 1
1 0.3932000 1.0000000
S 1
1 0.1400000 1.0000000
P 3
1 2957.0000000 0.0222600
2 700.3000000 0.1802000
3 224.6000000 0.8624000
P 3
1 82.5900000 0.3440000
2 33.1900000 0.5071000
3 14.2000000 0.2590000
P 3
1 14.2000000 0.0796500
2 7.4380000 0.3734000
3 3.5260000 0.6049000
P 1
1 1.5950000 1.0000000
P 1
1 0.8462000 1.0000000
P 1
1 0.3186000 1.0000000
P 1
1 0.1096000 1.0000000
D 4
1 134.8000000 0.0183100
2 36.3900000 0.1350000
3 12.1600000 0.4261000
4 4.3410000 0.6043000
D 1
1 1.5350000 1.0000000
KRYPTON
S 6
1 456200.0000000 0.0008111
2 68460.0000000 0.0062552
3 15650.0000000 0.0320220
4 4500.0000000 0.1254600
5 1497.0000000 0.3866600
6 550.5000000 0.5518800
S 3
1 550.5000000 0.1771100
2 218.2000000 0.6224800
3 92.9700000 0.2527900
S 1
1 34.5900000 1.0000000
S 1
1 15.1200000 1.0000000
S 1
1 5.3460000 1.0000000
S 1
1 2.2730000 1.0000000
S 1
1 0.4841000 1.0000000
S 1
1 0.1849000 1.0000000
P 3
1 3074.0000000 0.0219980
2 725.7000000 0.1810200
3 231.5000000 0.8622300
P 3
1 86.4500000 0.3415500
2 35.5500000 0.5025500
3 15.1400000 0.2645300
P 3
1 15.1400000 0.0716700
2 8.0310000 0.3970800
3 3.7990000 0.5876200
P 1
1 1.8490000 1.0000000
P 1
1 0.8676000 1.0000000
P 1
1 0.3329000 1.0000000
P 1
1 0.1199000 1.0000000
D 4
1 122.5000000 0.0233770
2 35.3700000 0.1461000
3 12.3900000 0.4223000
4 4.4960000 0.5945200
D 1
1 1.5460000 1.0000000
IODINE
S 5
1 444750.0000000 0.0008900
2 66127.0000000 0.0069400
3 14815.0000000 0.0360900
4 4144.9000000 0.1356800
5 1361.2000000 0.3387800
S 2
1 508.4400000 0.4365900
2 209.5900000 0.1837500
S 1
1 81.9590000 1.0000000
S 1
1 36.8050000 1.0000000
S 1
1 13.4950000 1.0000000
S 1
1 6.8859000 1.0000000
S 1
1 2.5520000 1.0000000
S 1
1 1.2088000 1.0000000
S 1
1 0.2734000 1.0000000
S 1
1 0.1009000 1.0000000
P 4
1 2953.6000000 0.0122100
2 712.6100000 0.0858700
3 236.7100000 0.2949300
4 92.6310000 0.4784900
P 1
1 39.7320000 1.0000000
P 1
1 17.2730000 1.0000000
P 1
1 7.9570000 1.0000000
P 1
1 3.1529000 1.0000000
P 1
1 1.3328000 1.0000000
P 1
1 0.4947000 1.0000000
P 1
1 0.2160000 1.0000000
P 1
1 0.0829300 1.0000000
D 3
1 261.9500000 0.0314400
2 76.7340000 0.1902800
3 27.5510000 0.4724700
D 1
1 10.6060000 1.0000000
D 1
1 3.4217000 1.0000000
D 1
1 1.1370000 1.0000000