LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 15:03:37 +01:00
Code Releases Activity
62f82b03c0
qp2/data/basis/6-31g

1114 lines
37 KiB
Plaintext
Raw Normal View History

Initial commit
2019-01-25 11:39:31 +01:00
HYDROGEN
S 3
1 18.7311370 0.03349460
2 2.8253937 0.23472695
3 0.6401217 0.81375733
S 1
1 0.1612778 1.0000000
HELIUM
S 3
1 38.4216340 0.0237660
2 5.7780300 0.1546790
3 1.2417740 0.4696300
S 1
1 0.2979640 1.0000000
LITHIUM
S 6
1 642.4189200 0.0021426
2 96.7985150 0.0162089
3 22.0911210 0.0773156
4 6.2010703 0.2457860
5 1.9351177 0.4701890
6 0.6367358 0.3454708
S 3
1 2.3249184 -0.0350917
2 0.6324306 -0.1912328
3 0.0790534 1.0839878
P 3
1 2.3249184 0.0089415
2 0.6324306 0.1410095
3 0.0790534 0.9453637
S 1
1 0.0359620 1.0000000
P 1
1 0.0359620 1.0000000
BERYLLIUM
S 6
1 1264.5857000 0.0019448
2 189.9368100 0.0148351
3 43.1590890 0.0720906
4 12.0986630 0.2371542
5 3.8063232 0.4691987
6 1.2728903 0.3565202
S 3
1 3.1964631 -0.1126487
2 0.7478133 -0.2295064
3 0.2199663 1.1869167
P 3
1 3.1964631 0.0559802
2 0.7478133 0.2615506
3 0.2199663 0.7939723
S 1
1 0.0823099 1.0000000
P 1
1 0.0823099 1.0000000
BORON
S 6
1 2068.8823000 0.0018663
2 310.6495700 0.0142515
3 70.6830330 0.0695516
4 19.8610800 0.2325729
5 6.2993048 0.4670787
6 2.1270270 0.3634314
S 3
1 4.7279710 -0.1303938
2 1.1903377 -0.1307889
3 0.3594117 1.1309444
P 3
1 4.7279710 0.0745976
2 1.1903377 0.3078467
3 0.3594117 0.7434568
S 1
1 0.1267512 1.0000000
P 1
1 0.1267512 1.0000000
CARBON
S 6
1 3047.5249000 0.0018347
2 457.3695100 0.0140373
3 103.9486900 0.0688426
4 29.2101550 0.2321844
5 9.2866630 0.4679413
6 3.1639270 0.3623120
S 3
1 7.8682724 -0.1193324
2 1.8812885 -0.1608542
3 0.5442493 1.1434564
P 3
1 7.8682724 0.0689991
2 1.8812885 0.3164240
3 0.5442493 0.7443083
S 1
1 0.1687144 1.0000000
P 1
1 0.1687144 1.0000000
NITROGEN
S 6
1 4173.5110000 0.0018348
2 627.4579000 0.0139950
3 142.9021000 0.0685870
4 40.2343300 0.2322410
5 12.8202100 0.4690700
6 4.3904370 0.3604550
S 3
1 11.6263580 -0.1149610
2 2.7162800 -0.1691180
3 0.7722180 1.1458520
P 3
1 11.6263580 0.0675800
2 2.7162800 0.3239070
3 0.7722180 0.7408950
S 1
1 0.2120313 1.0000000
P 1
1 0.2120313 1.0000000
OXYGEN
S 6
1 5484.6717000 0.0018311
2 825.2349500 0.0139501
3 188.0469600 0.0684451
4 52.9645000 0.2327143
5 16.8975700 0.4701930
6 5.7996353 0.3585209
S 3
1 15.5396160 -0.1107775
2 3.5999336 -0.1480263
3 1.0137618 1.1307670
P 3
1 15.5396160 0.0708743
2 3.5999336 0.3397528
3 1.0137618 0.7271586
S 1
1 0.2700058 1.0000000
P 1
1 0.2700058 1.0000000
FLUORINE
S 6
1 7001.7130900 0.0018196169
2 1051.3660900 0.0139160796
3 239.2856900 0.0684053245
4 67.3974453 0.233185760
5 21.5199573 0.471267439
6 7.40310130 0.356618546
S 3
1 20.8479528 -0.1085070
2 4.8083083 -0.1464517
3 1.3440699 1.1286886
P 3
1 20.8479528 0.0716287
2 4.8083083 0.3459121
3 1.3440699 0.7224700
S 1
1 0.3581514 1.0000000
P 1
1 0.3581514 1.0000000
NEON
S 6
1 8425.8515300 0.0018843481
2 1268.5194000 0.0143368994
3 289.6214140 0.0701096233
4 81.8590040 0.2373732660
5 26.2515079 0.4730071260
6 9.09472051 0.3484012410
S 3
1 26.5321310 -0.1071183
2 6.1017550 -0.1461638
3 1.6962715 1.1277735
P 3
1 26.5321310 0.0719096
2 6.1017550 0.3495134
3 1.6962715 0.7199405
S 1
1 0.4458187 1.0000000
P 1
1 0.4458187 1.0000000
SODIUM
S 6
1 9993.2000000 0.0019377
2 1499.8900000 0.0148070
3 341.9510000 0.0727060
4 94.6797000 0.2526290
5 29.7345000 0.4932420
6 10.0063000 0.3131690
S 6
1 150.9630000 -0.0035421
2 35.5878000 -0.0439590
3 11.1683000 -0.1097521
4 3.9020100 0.1873980
5 1.3817700 0.6466990
6 0.4663820 0.3060580
P 6
1 150.9630000 0.0050017
2 35.5878000 0.0355110
3 11.1683000 0.1428250
4 3.9020100 0.3386200
5 1.3817700 0.4515790
6 0.4663820 0.2732710
S 3
1 0.4979660 -0.2485030
2 0.0843530 -0.1317040
3 0.0666350 1.2335200
P 3
1 0.4979660 -0.0230230
2 0.0843530 0.9503590
3 0.0666350 0.0598580
S 1
1 0.0259544 1.0000000
P 1
1 0.0259544 1.0000000
MAGNESIUM
S 6
1 11722.8000000 0.0019778
2 1759.9300000 0.0151140
3 400.8460000 0.0739110
4 112.8070000 0.2491910
5 35.9997000 0.4879280
6 12.1828000 0.3196620
S 6
1 189.1800000 -0.0032372
2 45.2119000 -0.0410080
3 14.3563000 -0.1126000
4 5.1388600 0.1486330
5 1.9065200 0.6164970
6 0.7058870 0.3648290
P 6
1 189.1800000 0.0049281
2 45.2119000 0.0349890
3 14.3563000 0.1407250
4 5.1388600 0.3336420
5 1.9065200 0.4449400
6 0.7058870 0.2692540
S 3
1 0.9293400 -0.2122900
2 0.2690350 -0.1079850
3 0.1173790 1.1758400
P 3
1 0.9293400 -0.0224190
2 0.2690350 0.1922700
3 0.1173790 0.8461810
S 1
1 0.0421061 1.0000000
P 1
1 0.0421061 1.0000000
ALUMINUM
S 6
1 13983.1000000 0.00194267
2 2098.7500000 0.0148599
3 477.7050000 0.0728494
4 134.3600000 0.2468300
5 42.8709000 0.4872580
6 14.5189000 0.3234960
S 6
1 239.6680000 -0.0029262
2 57.4419000 -0.0374080
3 18.2859000 -0.1144870
4 6.5991400 0.1156350
5 2.4904900 0.6125950
6 0.9445400 0.3937990
P 6
1 239.6680000 0.0046029
2 57.4419000 0.0331990
3 18.2859000 0.1362820
4 6.5991400 0.3304760
5 2.4904900 0.4491460
6 0.9445400 0.2657040
S 3
1 1.2779000 -0.2276060
2 0.3975900 0.0014458
3 0.1600950 1.0927900
P 3
1 1.2779000 -0.0175130
2 0.3975900 0.2445330
3 0.1600950 0.8049340
S 1
1 0.0556577 1.0000000
P 1
1 0.0556577 1.0000000
SILICON
S 6
1 16115.9000000 0.00195948
2 2425.5800000 0.01492880
3 553.8670000 0.07284780
4 156.3400000 0.24613000
5 50.0683000 0.48591400
6 17.0178000 0.32500200
S 6
1 292.7180000 -0.0027809
2 69.8731000 -0.0357146
3 22.3363000 -0.1149850
4 8.1503900 0.0935634
5 3.1345800 0.6030170
6 1.2254300 0.4189590
P 6
1 292.7180000 0.0044383
2 69.8731000 0.0326679
3 22.3363000 0.1347210
4 8.1503900 0.3286780
5 3.1345800 0.4496400
6 1.2254300 0.2613720
S 3
1 1.7273800 -0.2446300
2 0.5729220 0.0043157
3 0.2221920 1.0981800
P 3
1 1.7273800 -0.0177951
2 0.5729220 0.2535390
3 0.2221920 0.8006690
S 1
1 0.0778369 1.0000000
P 1
1 0.0778369 1.0000000
PHOSPHORUS
S 6
1 19413.3000000 0.0018516
2 2909.4200000 0.0142062
3 661.3640000 0.0699995
4 185.7590000 0.2400790
5 59.1943000 0.4847620
6 20.0310000 0.3352000
S 6
1 339.4780000 -0.0027822
2 81.0101000 -0.0360499
3 25.8780000 -0.1166310
4 9.4522100 0.0968328
5 3.6656600 0.6144180
6 1.4674600 0.4037980
P 6
1 339.4780000 0.0045646
2 81.0101000 0.0336936
3 25.8780000 0.1397550
4 9.4522100 0.3393620
5 3.6656600 0.4509210
6 1.4674600 0.2385860
S 3
1 2.1562300 -0.2529230
2 0.7489970 0.0328517
3 0.2831450 1.0812500
P 3
1 2.1562300 -0.0177653
2 0.7489970 0.2740580
3 0.2831450 0.7854210
S 1
1 0.0998317 1.0000000
P 1
1 0.0998317 1.0000000
SULFUR
S 6
1 21917.1000000 0.0018690
2 3301.4900000 0.0142300
3 754.1460000 0.0696960
4 212.7110000 0.2384870
5 67.9896000 0.4833070
6 23.0515000 0.3380740
S 6
1 423.7350000 -0.0023767
2 100.7100000 -0.0316930
3 32.1599000 -0.1133170
4 11.8079000 0.0560900
5 4.6311000 0.5922550
6 1.8702500 0.4550060
P 6
1 423.7350000 0.0040610
2 100.7100000 0.0306810
3 32.1599000 0.1304520
4 11.8079000 0.3272050
5 4.6311000 0.4528510
6 1.8702500 0.2560420
S 3
1 2.6158400 -0.2503740
2 0.9221670 0.0669570
3 0.3412870 1.0545100
P 3
1 2.6158400 -0.0145110
2 0.9221670 0.3102630
3 0.3412870 0.7544830
S 1
1 0.1171670 1.0000000
P 1
1 0.1171670 1.0000000
CHLORINE
S 6
1 25180.1000000 0.0018330
2 3780.3500000 0.0140340
3 860.4740000 0.0690970
4 242.1450000 0.2374520
5 77.3349000 0.4830340
6 26.2470000 0.3398560
S 6
1 491.7650000 -0.0022974
2 116.9840000 -0.0307140
3 37.4153000 -0.1125280
4 13.7834000 0.0450160
5 5.4521500 0.5893530
6 2.2258800 0.4652060
P 6
1 491.7650000 0.0039894
2 116.9840000 0.0303180
3 37.4153000 0.1298800
4 13.7834000 0.3279510
5 5.4521500 0.4535270
6 2.2258800 0.2521540
S 3
1 3.1864900 -0.2518300
2 1.1442700 0.0615890
3 0.4203770 1.0601800
P 3
1 3.1864900 -0.0142990
2 1.1442700 0.3235720
3 0.4203770 0.7435070
S 1
1 0.1426570 1.0000000
P 1
1 0.1426570 1.0000000
ARGON
S 6
1 28348.3000000 0.00182526
2 4257.6200000 0.01396860
3 969.8570000 0.06870730
4 273.2630000 0.23620400
5 87.3695000 0.48221400
6 29.6867000 0.34204300
S 6
1 575.8910000 -0.0021597
2 136.8160000 -0.0290775
3 43.8098000 -0.1108270
4 16.2094000 0.0276999
5 6.4608400 0.5776130
6 2.6511400 0.4886880
P 6
1 575.8910000 0.0038066
2 136.8160000 0.0292305
3 43.8098000 0.1264670
4 16.2094000 0.3235100
5 6.4608400 0.4548960
6 2.6511400 0.2566300
S 3
1 3.8602800 -0.2555920
2 1.4137300 0.0378066
3 0.5166460 1.0805600
P 3
1 3.8602800 -0.0159197
2 1.4137300 0.3246460
3 0.5166460 0.7439900
S 1
1 0.1738880 1.0000000
P 1
1 0.1738880 1.0000000
POTASSIUM
S 6
1 31594.4200000 1.828010E-03
2 4744.3300000 1.399403E-02
3 1080.4190000 6.887129E-02
4 304.2338000 2.369760E-01
5 97.2458600 4.829040E-01
6 33.0249500 3.404795E-01
S 6
1 622.7625000 -0.0025030
2 147.8839000 -0.0331555
3 47.3273500 -0.1226387
4 17.5149500 0.0535364
5 6.9227220 0.6193860
6 2.7682770 0.4345878
P 6
1 622.7625000 0.0040946
2 147.8839000 0.0314520
3 47.3273500 0.1351558
4 17.5149500 0.3390500
5 6.9227220 0.4629455
6 2.7682770 0.2242638
S 6
1 11.8480200 0.0127769
2 4.0792110 0.2098767
3 1.7634810 -0.0030953
4 0.7889270 -0.5593884
5 0.3503870 -0.5134760
6 0.1463440 -0.0659803
P 6
1 11.8480200 -0.0122138
2 4.0792110 -0.0069005
3 1.7634810 0.2007466
4 0.7889270 0.4281332
5 0.3503870 0.3970156
6 0.1463440 0.1104718
S 3
1 0.7168010 -0.0523777
2 0.2337410 -0.2798503
3 0.0386750 1.1415470
P 3
1 0.7168010 0.0316430
2 0.2337410 -0.0404616
3 0.0386750 1.0120290
S 1
1 0.0165210 1.0000000
P 1
1 0.0165210 1.0000000
CALCIUM
S 6
1 35264.8600000 1.813501E-03
2 5295.5030000 1.388493E-02
3 1206.0200000 6.836162E-02
4 339.6839000 2.356188E-01
5 108.6264000 4.820639E-01
6 36.9210300 3.429819E-01
S 6
1 706.3096000 0.0024482
2 167.8187000 0.0324150
3 53.8255800 0.1226219
4 20.0163800 -0.0431696
5 7.9702790 -0.6126995
6 3.2120590 -0.4487540
P 6
1 706.3096000 0.0040204
2 167.8187000 0.0310060
3 53.8255800 0.1337279
4 20.0163800 0.3367983
5 7.9702790 0.4631281
6 3.2120590 0.2257532
S 6
1 14.1951800 0.0108450
2 4.8808280 0.2088333
3 2.1603900 0.0315034
4 0.9878990 -0.5526518
5 0.4495170 -0.5437997
6 0.1873870 -0.0666934
P 6
1 14.1951800 -0.0128962
2 4.8808280 -0.0102520
3 2.1603900 0.1959781
4 0.9878990 0.4357933
5 0.4495170 0.3996452
6 0.1873870 0.0971364
S 3
1 1.0322710 -0.0443972
2 0.3811710 -0.3284563
3 0.0651310 1.1630100
P 3
1 1.0322710 -0.4298621
2 0.3811710 0.0069358
3 0.0651310 0.9705933
S 1
1 0.0260100 1.0000000
P 1
1 0.0260100 1.0000000
SCANDIUM
S 6
1 39088.9800000 1.803263E-03
2 5869.7920000 1.380769E-02
3 1336.9100000 6.800396E-02
4 376.6031000 2.347099E-01
5 120.4679000 4.815690E-01
6 40.9803200 3.445652E-01
S 6
1 786.2852000 0.0024519
2 186.8870000 0.0325958
3 60.0093500 0.1238242
4 22.2588300 -0.0435989
5 8.8851490 -0.6177181
6 3.6092110 -0.4432823
P 6
1 786.2852000 0.0040395
2 186.8870000 0.0312257
3 60.0093500 0.1349833
4 22.2588300 0.3424793
5 8.8851490 0.4623113
6 3.6092110 0.2177524
S 6
1 29.8435500 -0.0025863
2 9.5423830 0.0718842
3 4.0567900 0.2503260
4 1.7047030 -0.2991003
5 0.7062340 -0.7446818
6 0.2795360 -0.1799776
P 6
1 29.8435500 -0.0060967
2 9.5423830 -0.0262888
3 4.0567900 0.0509100
4 1.7047030 0.3798097
5 0.7062340 0.5170883
6 0.2795360 0.1829772
S 3
1 1.0656090 0.0648298
2 0.4259330 0.3253756
3 0.0763200 -1.1708060
P 3
1 1.0656090 -0.2938440
2 0.4259330 0.0923532
3 0.0763200 0.9847930
S 1
1 0.0295940 1.0000000
P 1
1 0.0295940 1.0000000
D 3
1 11.1470100 8.747672E-02
2 2.8210430 3.795635E-01
3 0.8196200 7.180393E-01
D 1
1 0.2214680 1.0000000
TITANIUM
S 6
1 43152.9500000 1.791872E-03
2 6479.5710000 1.372392E-02
3 1475.6750000 6.762830E-02
4 415.6991000 2.337642E-01
5 133.0006000 4.810696E-01
6 45.2722200 3.462280E-01
S 6
1 874.6826000 0.0024310
2 207.9785000 0.0323303
3 66.8791800 0.1242520
4 24.8734700 -0.0390390
5 9.9684410 -0.6171789
6 4.0638260 -0.4473097
P 6
1 874.6826000 0.0040177
2 207.9785000 0.0311397
3 66.8791800 0.1349077
4 24.8734700 0.3431672
5 9.9684410 0.4625760
6 4.0638260 0.2154603
S 6
1 33.6436300 -0.0029404
2 10.8756500 0.0716310
3 4.6282250 0.2528915
4 1.9501260 -0.2966401
5 0.8094520 -0.7432215
6 0.3204740 -0.1853520
P 6
1 33.6436300 -0.0063116
2 10.8756500 -0.0269764
3 4.6282250 0.0531685
4 1.9501260 0.3845549
5 0.8094520 0.5127662
6 0.3204740 0.1811135
S 3
1 1.2241480 0.0635147
2 0.4842630 0.3151404
3 0.0840960 -1.1625950
P 3
1 1.2241480 -0.2112070
2 0.4842630 0.0777200
3 0.0840960 0.9898214
S 1
1 0.0320360 1.0000000
P 1
1 0.0320360 1.0000000
D 3
1 13.6908500 8.589418E-02
2 3.5131540 3.784671E-01
3 1.0404340 7.161239E-01
D 1
1 0.2869620 1.0000000
VANADIUM
S 6
1 47354.3300000 1.784513E-03
2 7110.7870000 1.366754E-02
3 1619.5910000 6.736122E-02
4 456.3379000 2.330552E-01
5 146.0606000 4.806316E-01
6 49.7579100 3.474802E-01
S 6
1 968.1484000 0.0024106
2 230.2821000 0.0320724
3 74.1459100 0.1245942
4 27.6410700 -0.0348218
5 11.1147500 -0.6167374
6 4.5431130 -0.4509844
P 6
1 968.1484000 0.0039950
2 230.2821000 0.0310406
3 74.1459100 0.1347747
4 27.6410700 0.3437279
5 11.1147500 0.4628759
6 4.5431130 0.2135547
S 6
1 37.6405000 -0.0032332
2 12.2823800 0.0713074
3 5.2333660 0.2543820
4 2.2089500 -0.2933887
5 0.9178800 -0.7415695
6 0.3634120 -0.1909410
P 6
1 37.6405000 -0.0064941
2 12.2823800 -0.0275345
3 5.2333660 0.0551628
4 2.2089500 0.3879672
5 0.9178800 0.5090258
6 0.3634120 0.1803840
S 3
1 1.3927810 0.0613970
2 0.5439130 0.3061130
3 0.0914760 -1.1548900
P 3
1 1.3927810 -0.1891265
2 0.5439130 0.0800545
3 0.0914760 0.9877399
S 1
1 0.0343120 1.0000000
P 1
1 0.0343120 1.0000000
D 3
1 16.0502500 8.599899E-02
2 4.1600630 3.802996E-01
3 1.2432650 7.127659E-01
D 1
1 0.3442770 1.0000000
CHROMIUM
S 6
1 51789.8100000 1.776182E-03
2 7776.8490000 1.360476E-02
3 1771.3850000 6.706925E-02
4 499.1588000 2.323104E-01
5 159.7982000 4.802410E-01
6 54.4702100 3.487653E-01
S 6
1 1064.3280000 0.0023997
2 253.2138000 0.0319489
3 81.6092400 0.1250868
4 30.4819300 -0.0322187
5 12.2943900 -0.6172284
6 5.0377220 -0.4525936
P 6
1 1064.3280000 0.0039870
2 253.2138000 0.0310466
3 81.6092400 0.1350518
4 30.4819300 0.3448865
5 12.2943900 0.4628571
6 5.0377220 0.2110426
S 6
1 41.5629100 -0.0034542
2 13.6762700 0.0721843
3 5.8443900 0.2544820
4 2.4716090 -0.2934534
5 1.0283080 -0.7385455
6 0.4072500 -0.1947157
P 6
1 41.5629100 -0.0067225
2 13.6762700 -0.0280647
3 5.8443900 0.0582003
4 2.4716090 0.3916988
5 1.0283080 0.5047823
6 0.4072500 0.1790290
S 3
1 1.5714640 0.0589222
2 0.6055800 0.2976055
3 0.0985610 -1.1475060
P 3
1 1.5714640 -0.1930100
2 0.6055800 0.0960562
3 0.0985610 0.9817609
S 1
1 0.0364590 1.0000000
P 1
1 0.0364590 1.0000000
D 3
1 18.4193000 8.650816E-02
2 4.8126610 3.826699E-01
3 1.4464470 7.093772E-01
D 1
1 0.4004130 1.0000000
MANGANESE
S 6
1 56347.1400000 1.771580E-03
2 8460.9430000 1.357081E-02
3 1927.3250000 6.690605E-02
4 543.2343000 2.318541E-01
5 173.9905000 4.799046E-01
6 59.3600500 3.495737E-01
S 6
1 1165.4120000 0.0023888
2 277.3276000 0.0318171
3 89.4727800 0.1254670
4 33.4825600 -0.0295543
5 13.5403700 -0.6175160
6 5.5579720 -0.4544458
P 6
1 1165.4120000 0.0039773
2 277.3276000 0.0310311
3 89.4727800 0.1351894
4 33.4825600 0.3457387
5 13.5403700 0.4629205
6 5.5579720 0.2090592
S 6
1 45.8353200 -0.0036659
2 15.1877700 0.0723197
3 6.5007100 0.2544486
4 2.7515830 -0.2910380
5 1.1454040 -0.7359860
6 0.4536870 -0.1997617
P 6
1 45.8353200 -0.0068876
2 15.1877700 -0.0284682
3 6.5007100 0.0603183
4 2.7515830 0.3938961
5 1.1454040 0.5013769
6 0.4536870 0.1792264
S 3
1 1.7579990 0.0562857
2 0.6670220 0.2897491
3 0.1051290 -1.1406530
P 3
1 1.7579990 -0.5035024
2 0.6670220 0.2345011
3 0.1051290 0.9141257
S 1
1 0.0384180 1.0000000
P 1
1 0.0384180 1.0000000
D 3
1 20.9435500 8.672702E-02
2 5.5104860 3.841883E-01
3 1.6650380 7.069071E-01
D 1
1 0.4617330 1.0000000
IRON
S 6
1 61132.6200000 1.766111E-03
2 9179.3420000 1.353038E-02
3 2090.8570000 6.673128E-02
4 589.2479000 2.314823E-01
5 188.7543000 4.797058E-01
6 64.4462900 3.501976E-01
S 6
1 1259.9800000 0.0024380
2 299.8761000 0.0322405
3 96.8491700 0.1265724
4 36.3102000 -0.0313990
5 14.7299600 -0.6207593
6 6.0660750 -0.4502914
P 6
1 1259.9800000 0.0040280
2 299.8761000 0.0314465
3 96.8491700 0.1368317
4 36.3102000 0.3487236
5 14.7299600 0.4617931
6 6.0660750 0.2043058
S 6
1 50.4348500 -0.0038733
2 16.8392900 0.0719660
3 7.1920860 0.2556591
4 3.0534200 -0.2882837
5 1.2736430 -0.7342822
6 0.5040910 -0.2049353
P 6
1 50.4348500 -0.0070171
2 16.8392900 -0.0287766
3 7.1920860 0.0618138
4 3.0534200 0.3954946
5 1.2736430 0.4989059
6 0.5040910 0.1791251
S 3
1 1.9503160 0.0569487
2 0.7367210 0.2882915
3 0.1141770 -1.1381590
P 3
1 1.9503160 -0.4593796
2 0.7367210 0.2852139
3 0.1141770 0.9076485
S 1
1 0.0411480 1.0000000
P 1
1 0.0411480 1.0000000
D 3
1 23.1499400 8.876935E-02
2 6.1223680 3.896319E-01
3 1.8466010 7.014816E-01
D 1
1 0.5043610 1.0000000
COBALT
S 6
1 66148.9900000 1.759787E-03
2 9933.0770000 1.348162E-02
3 2262.8160000 6.649342E-02
4 637.9154000 2.307939E-01
5 204.4122000 4.792919E-01
6 69.8253800 3.514097E-01
S 6
1 1378.8410000 0.0023763
2 328.2694000 0.0316745
3 106.0946000 0.1262888
4 39.8327500 -0.0258455
5 16.1862200 -0.6183491
6 6.6677880 -0.4567008
P 6
1 1378.8410000 0.0039715
2 328.2694000 0.0310817
3 106.0946000 0.1357439
4 39.8327500 0.3476827
5 16.1862200 0.4626340
6 6.6677880 0.2051632
S 6
1 54.5235500 -0.0039930
2 18.2978300 0.0740966
3 7.8673480 0.2542000
4 3.3405340 -0.2921657
5 1.3937560 -0.7318703
6 0.5513260 -0.2040784
P 6
1 54.5235500 -0.0072908
2 18.2978300 -0.0292603
3 7.8673480 0.0656415
4 3.3405340 0.4000652
5 1.3937560 0.4950236
6 0.5513260 0.1758240
S 3
1 2.1519470 0.0537984
2 0.8110630 0.2759971
3 0.1210170 -1.1296920
P 3
1 2.1519470 -0.2165496
2 0.8110630 0.1240488
3 0.1210170 0.9724064
S 1
1 0.0430370 1.0000000
P 1
1 0.0430370 1.0000000
D 3
1 25.5930600 9.004748E-02
2 6.8009900 3.931703E-01
3 2.0516470 6.976844E-01
D 1
1 0.5556710 1.0000000
NICKEL
S 6
1 71396.3500000 1.753003E-03
2 10720.8400000 1.343122E-02
3 2442.1290000 6.627041E-02
4 688.4265000 2.302508E-01
5 220.6153000 4.790186E-01
6 75.3937300 3.523444E-01
S 6
1 1492.5320000 0.0023707
2 355.4013000 0.0316057
3 114.9534000 0.1266335
4 43.2204300 -0.0241704
5 17.5971000 -0.6187775
6 7.2577650 -0.4576770
P 6
1 1492.5320000 0.0039676
2 355.4013000 0.0310948
3 114.9534000 0.1359517
4 43.2204300 0.3485136
5 17.5971000 0.4625498
6 7.2577650 0.2035186
S 6
1 59.3526100 -0.0041620
2 20.0218100 0.0742511
3 8.6145610 0.2541360
4 3.6605310 -0.2903477
5 1.5281110 -0.7302121
6 0.6040570 -0.2076057
P 6
1 59.3526100 -0.0074215
2 20.0218100 -0.0295341
3 8.6145610 0.0673185
4 3.6605310 0.4016660
5 1.5281110 0.4926623
6 0.6040570 0.1756893
S 3
1 2.3792760 0.0515789
2 0.8858390 0.2707611
3 0.1285290 -1.1247700
P 3
1 2.3792760 -0.1887663
2 0.8858390 0.1015199
3 0.1285290 0.9790906
S 1
1 0.0451950 1.0000000
P 1
1 0.0451950 1.0000000
D 3
1 28.1914700 9.098881E-02
2 7.5235840 3.958208E-01
3 2.2712280 6.947154E-01
D 1
1 0.6116030 1.0000000
COPPER
S 6
1 76794.3800000 1.748161E-03
2 11530.7000000 1.339602E-02
3 2626.5750000 6.610885E-02
4 740.4903000 2.298265E-01
5 237.3528000 4.787675E-01
6 81.1581800 3.530739E-01
S 6
1 1610.8140000 0.0023641
2 383.6367000 0.0315363
3 124.1733000 0.1269452
4 46.7467800 -0.0226284
5 19.0656900 -0.6192080
6 7.8715670 -0.4585393
P 6
1 1610.8140000 0.0039633
2 383.6367000 0.0311022
3 124.1733000 0.1361350
4 46.7467800 0.3492914
5 19.0656900 0.4624780
6 7.8715670 0.2020102
S 6
1 64.4573200 -0.0043311
2 21.8521200 0.0741231
3 9.4053430 0.2542108
4 3.9991680 -0.2874843
5 1.6702970 -0.7291436
6 0.6596270 -0.2113951
P 6
1 64.4573200 -0.0075237
2 21.8521200 -0.0297569
3 9.4053430 0.0684965
4 3.9991680 0.4027141
5 1.6702970 0.4908490
6 0.6596270 0.1759268
S 3
1 2.6000880 0.0502758
2 0.9630940 0.2650040
3 0.1361610 -1.1201550
P 3
1 2.6000880 -0.1702911
2 0.9630940 0.0931013
3 0.1361610 0.9814336
S 1
1 0.0473320 1.0000000
P 1
1 0.0473320 1.0000000
D 3
1 30.8534100 9.199905E-02
2 8.2649850 3.985021E-01
3 2.4953320 6.917897E-01
D 1
1 0.6676580 1.0000000
ZINC
S 6
1 82400.9400000 1.743329E-03
2 12372.5500000 1.335966E-02
3 2818.3510000 6.594365E-02
4 794.5717000 2.294151E-01
5 254.7232000 4.785453E-01
6 87.1388000 3.537753E-01
S 6
1 1732.5690000 0.0023615
2 412.7149000 0.0315018
3 133.6780000 0.1272774
4 50.3858500 -0.0214593
5 20.5835800 -0.6197652
6 8.5059400 -0.4590180
P 6
1 1732.5690000 0.0039631
2 412.7149000 0.0311341
3 133.6780000 0.1363931
4 50.3858500 0.3501266
5 20.5835800 0.4623179
6 8.5059400 0.2004995
S 6
1 69.3649200 -0.0044401
2 23.6208200 0.0750525
3 10.1847100 0.2533111
4 4.3340820 -0.2881897
5 1.8109180 -0.7267052
6 0.7148410 -0.2133439
P 6
1 69.3649200 -0.0076893
2 23.6208200 -0.0299798
3 10.1847100 0.0708241
4 4.3340820 0.4046141
5 1.8109180 0.4882325
6 0.7148410 0.1751970
S 3
1 2.8238420 0.0489854
2 1.0395430 0.2592793
3 0.1432640 -1.1157110
P 3
1 2.8238420 -0.1586763
2 1.0395430 0.0837933
3 0.1432640 0.9840547
S 1
1 0.0492960 1.0000000
P 1
1 0.0492960 1.0000000
D 3
1 33.7076400 9.262648E-02
2 9.0611060 4.002980E-01
3 2.7383830 6.896608E-01
D 1
1 0.7302940 1.0000000
Copy Permalink