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quantum_package/data/basis/6-31g

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Added basis sets
2014-10-08 09:31:59 +02:00
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
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
L 3
1 2.3249184 -0.0350917 0.0089415
2 0.6324306 -0.1912328 0.1410095
3 0.0790534 1.0839878 0.9453637
L 1
1 0.0359620 1.0000000 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
L 3
1 3.1964631 -0.1126487 0.0559802
2 0.7478133 -0.2295064 0.2615506
3 0.2199663 1.1869167 0.7939723
L 1
1 0.0823099 1.0000000 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
L 3
1 4.7279710 -0.1303938 0.0745976
2 1.1903377 -0.1307889 0.3078467
3 0.3594117 1.1309444 0.7434568
L 1
1 0.1267512 1.0000000 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
L 3
1 7.8682724 -0.1193324 0.0689991
2 1.8812885 -0.1608542 0.3164240
3 0.5442493 1.1434564 0.7443083
L 1
1 0.1687144 1.0000000 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
L 3
1 11.6263580 -0.1149610 0.0675800
2 2.7162800 -0.1691180 0.3239070
3 0.7722180 1.1458520 0.7408950
L 1
1 0.2120313 1.0000000 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
L 3
1 15.5396160 -0.1107775 0.0708743
2 3.5999336 -0.1480263 0.3397528
3 1.0137618 1.1307670 0.7271586
L 1
1 0.2700058 1.0000000 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
L 3
1 20.8479528 -0.108506975 0.0716287243
2 4.80830834 -0.146451658 0.3459121030
3 1.34406986 1.128688580 0.7224699570
L 1
1 0.358151393 1.0000000 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
L 3
1 26.5321310 -0.107118287 0.0719095885
2 6.10175501 -0.146163821 0.3495133720
3 1.69627153 1.127773500 0.7199405120
L 1
1 0.44581870 1.0000000 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
L 6
1 150.9630000 -0.0035421 0.0050017
2 35.5878000 -0.0439590 0.0355110
3 11.1683000 -0.1097521 0.1428250
4 3.9020100 0.1873980 0.3386200
5 1.3817700 0.6466990 0.4515790
6 0.4663820 0.3060580 0.2732710
L 3
1 0.4979660 -0.2485030 -0.0230230
2 0.0843530 -0.1317040 0.9503590
3 0.0666350 1.2335200 0.0598580
L 1
1 0.0259544 1.0000000 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
L 6
1 189.1800000 -0.0032372 0.0049281
2 45.2119000 -0.0410080 0.0349890
3 14.3563000 -0.1126000 0.1407250
4 5.1388600 0.1486330 0.3336420
5 1.9065200 0.6164970 0.4449400
6 0.7058870 0.3648290 0.2692540
L 3
1 0.9293400 -0.2122900 -0.0224190
2 0.2690350 -0.1079850 0.1922700
3 0.1173790 1.1758400 0.8461810
L 1
1 0.0421061 1.0000000 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
L 6
1 239.6680000 -0.00292619 0.00460285
2 57.4419000 -0.0374080 0.0331990
3 18.2859000 -0.1144870 0.1362820
4 6.5991400 0.1156350 0.3304760
5 2.4904900 0.6125950 0.4491460
6 0.9445400 0.3937990 0.2657040
L 3
1 1.2779000 -0.2276060 -0.0175130
2 0.3975900 0.00144583 0.2445330
3 0.1600950 1.0927900 0.8049340
L 1
1 0.0556577 1.0000000 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
L 6
1 292.7180000 -0.00278094 0.00443826
2 69.8731000 -0.03571460 0.03266790
3 22.3363000 -0.11498500 0.13472100
4 8.1503900 0.09356340 0.32867800
5 3.1345800 0.60301700 0.44964000
6 1.2254300 0.41895900 0.26137200
L 3
1 1.7273800 -0.24463000 -0.01779510
2 0.5729220 0.00431572 0.25353900
3 0.2221920 1.09818000 0.80066900
L 1
1 0.0778369 1.00000000 1.00000000
PHOSPHOROUS
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
L 6
1 339.4780000 -0.00278217 0.00456462
2 81.0101000 -0.0360499 0.03369360
3 25.8780000 -0.1166310 0.13975500
4 9.4522100 0.0968328 0.33936200
5 3.6656600 0.6144180 0.45092100
6 1.4674600 0.4037980 0.23858600
L 3
1 2.1562300 -0.2529230 -0.01776530
2 0.7489970 0.0328517 0.27405800
3 0.2831450 1.0812500 0.78542100
L 1
1 0.0998317 1.0000000 1.00000000
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
L 6
1 423.7350000 -0.0023767 0.0040610
2 100.7100000 -0.0316930 0.0306810
3 32.1599000 -0.1133170 0.1304520
4 11.8079000 0.0560900 0.3272050
5 4.6311000 0.5922550 0.4528510
6 1.8702500 0.4550060 0.2560420
L 3
1 2.6158400 -0.2503740 -0.0145110
2 0.9221670 0.0669570 0.3102630
3 0.3412870 1.0545100 0.7544830
L 1
1 0.1171670 1.0000000 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
L 6
1 491.7650000 -0.0022974 0.0039894
2 116.9840000 -0.0307140 0.0303180
3 37.4153000 -0.1125280 0.1298800
4 13.7834000 0.0450160 0.3279510
5 5.4521500 0.5893530 0.4535270
6 2.2258800 0.4652060 0.2521540
L 3
1 3.1864900 -0.2518300 -0.0142990
2 1.1442700 0.0615890 0.3235720
3 0.4203770 1.0601800 0.7435070
L 1
1 0.1426570 1.0000000 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
L 6
1 575.8910000 -0.00215972 0.00380665
2 136.8160000 -0.02907750 0.02923050
3 43.8098000 -0.11082700 0.12646700
4 16.2094000 0.02769990 0.32351000
5 6.4608400 0.57761300 0.45489600
6 2.6511400 0.48868800 0.25663000
L 3
1 3.8602800 -0.2555920 -0.01591970
2 1.4137300 0.0378066 0.32464600
3 0.5166460 1.0805600 0.74399000
L 1
1 0.1738880 1.0000000 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
L 6
1 622.7625000 -2.502976E-03 4.094637E-03
2 147.8839000 -3.315550E-02 3.145199E-02
3 47.3273500 -1.226387E-01 1.351558E-01
4 17.5149500 5.353643E-02 3.390500E-01
5 6.9227220 6.193860E-01 4.629455E-01
6 2.7682770 4.345878E-01 2.242638E-01
L 6
1 11.8480200 1.277689E-02 -1.221377E-02
2 4.0792110 2.098767E-01 -6.900537E-03
3 1.7634810 -3.095274E-03 2.007466E-01
4 0.7889270 -5.593884E-01 4.281332E-01
5 0.3503870 -5.134760E-01 3.970156E-01
6 0.1463440 -6.598035E-02 1.104718E-01
L 3
1 0.7168010 -5.237772E-02 0.0316430
2 0.2337410 -2.798503E-01 -0.0404616
3 0.0386750 1.141547E+00 1.0120290
L 1
1 0.0165210 1.000000E+00 1.00000000
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
L 6
1 706.3096000 2.448225E-03 4.020371E-03
2 167.8187000 3.241504E-02 3.100601E-02
3 53.8255800 1.226219E-01 1.337279E-01
4 20.0163800 -4.316965E-02 3.367983E-01
5 7.9702790 -6.126995E-01 4.631281E-01
6 3.2120590 -4.487540E-01 2.257532E-01
L 6
1 14.1951800 1.084500E-02 -1.289621E-02
2 4.8808280 2.088333E-01 -1.025198E-02
3 2.1603900 3.150338E-02 1.959781E-01
4 0.9878990 -5.526518E-01 4.357933E-01
5 0.4495170 -5.437997E-01 3.996452E-01
6 0.1873870 -6.669342E-02 9.713636E-02
L 3
1 1.0322710 -4.439720E-02 -0.4298621
2 0.3811710 -3.284563E-01 0.006935829
3 0.0651310 1.163010E+00 0.9705933
L 1
1 0.0260100 1.000000E+00 1.00000000
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
L 6
1 786.2852000 2.451863E-03 4.039530E-03
2 186.8870000 3.259579E-02 3.122570E-02
3 60.0093500 1.238242E-01 1.349833E-01
4 22.2588300 -4.359890E-02 3.424793E-01
5 8.8851490 -6.177181E-01 4.623113E-01
6 3.6092110 -4.432823E-01 2.177524E-01
L 6
1 29.8435500 -2.586302E-03 -6.096652E-03
2 9.5423830 7.188424E-02 -2.628884E-02
3 4.0567900 2.503260E-01 5.091001E-02
4 1.7047030 -2.991003E-01 3.798097E-01
5 0.7062340 -7.446818E-01 5.170883E-01
6 0.2795360 -1.799776E-01 1.829772E-01
L 3
1 1.0656090 6.482978E-02 -0.2938440
2 0.4259330 3.253756E-01 0.09235323
3 0.0763200 -1.170806E+00 0.9847930
L 1
1 0.0295940 1.000000E+00 1.00000000
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
L 6
1 874.6826000 2.431008E-03 4.017679E-03
2 207.9785000 3.233027E-02 3.113966E-02
3 66.8791800 1.242520E-01 1.349077E-01
4 24.8734700 -3.903905E-02 3.431672E-01
5 9.9684410 -6.171789E-01 4.625760E-01
6 4.0638260 -4.473097E-01 2.154603E-01
L 6
1 33.6436300 -2.940358E-03 -6.311620E-03
2 10.8756500 7.163103E-02 -2.697638E-02
3 4.6282250 2.528915E-01 5.316847E-02
4 1.9501260 -2.966401E-01 3.845549E-01
5 0.8094520 -7.432215E-01 5.127662E-01
6 0.3204740 -1.853520E-01 1.811135E-01
L 3
1 1.2241480 6.351465E-02 -0.2112070
2 0.4842630 3.151404E-01 0.07771998
3 0.0840960 -1.162595E+00 0.9898214
L 1
1 0.0320360 1.000000E+00 1.00000000
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
L 6
1 968.1484000 2.410599E-03 3.995005E-03
2 230.2821000 3.207243E-02 3.104061E-02
3 74.1459100 1.245942E-01 1.347747E-01
4 27.6410700 -3.482177E-02 3.437279E-01
5 11.1147500 -6.167374E-01 4.628759E-01
6 4.5431130 -4.509844E-01 2.135547E-01
L 6
1 37.6405000 -3.233199E-03 -6.494056E-03
2 12.2823800 7.130744E-02 -2.753453E-02
3 5.2333660 2.543820E-01 5.516284E-02
4 2.2089500 -2.933887E-01 3.879672E-01
5 0.9178800 -7.415695E-01 5.090258E-01
6 0.3634120 -1.909410E-01 1.803840E-01
L 3
1 1.3927810 6.139703E-02 -0.1891265
2 0.5439130 3.061130E-01 0.08005453
3 0.0914760 -1.154890E+00 0.9877399
L 1
1 0.0343120 1.000000E+00 1.00000000
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
L 6
1 1064.3280000 2.399669E-03 3.986997E-03
2 253.2138000 3.194886E-02 3.104662E-02
3 81.6092400 1.250868E-01 1.350518E-01
4 30.4819300 -3.221866E-02 3.448865E-01
5 12.2943900 -6.172284E-01 4.628571E-01
6 5.0377220 -4.525936E-01 2.110426E-01
L 6
1 41.5629100 -3.454216E-03 -6.722497E-03
2 13.6762700 7.218428E-02 -2.806471E-02
3 5.8443900 2.544820E-01 5.820028E-02
4 2.4716090 -2.934534E-01 3.916988E-01
5 1.0283080 -7.385455E-01 5.047823E-01
6 0.4072500 -1.947157E-01 1.790290E-01
L 3
1 1.5714640 0.05892219 -0.1930100
2 0.6055800 0.2976055 0.0960562
3 0.0985610 -1.1475060 0.9817609
L 1
1 0.0364590 1.000000E+00 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
L 6
1 1165.4120000 2.388751E-03 3.977318E-03
2 277.3276000 3.181708E-02 3.103112E-02
3 89.4727800 1.254670E-01 1.351894E-01
4 33.4825600 -2.955431E-02 3.457387E-01
5 13.5403700 -6.175160E-01 4.629205E-01
6 5.5579720 -4.544458E-01 2.090592E-01
L 6
1 45.8353200 -3.665856E-03 -6.887578E-03
2 15.1877700 7.231971E-02 -2.846816E-02
3 6.5007100 2.544486E-01 6.031832E-02
4 2.7515830 -2.910380E-01 3.938961E-01
5 1.1454040 -7.359860E-01 5.013769E-01
6 0.4536870 -1.997617E-01 1.792264E-01
L 3
1 1.7579990 0.05628572 -0.5035024
2 0.6670220 0.2897491 0.2345011
3 0.1051290 -1.1406530 0.9141257
L 1
1 0.0384180 1.000000E+00 1.00000000
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
L 6
1 1259.9800000 2.438014E-03 4.028019E-03
2 299.8761000 3.224048E-02 3.144647E-02
3 96.8491700 1.265724E-01 1.368317E-01
4 36.3102000 -3.139902E-02 3.487236E-01
5 14.7299600 -6.207593E-01 4.617931E-01
6 6.0660750 -4.502914E-01 2.043058E-01
L 6
1 50.4348500 -3.873256E-03 -7.017128E-03
2 16.8392900 7.196598E-02 -2.877660E-02
3 7.1920860 2.556591E-01 6.181383E-02
4 3.0534200 -2.882837E-01 3.954946E-01
5 1.2736430 -7.342822E-01 4.989059E-01
6 0.5040910 -2.049353E-01 1.791251E-01
L 3
1 1.9503160 0.05694869 -0.4593796
2 0.7367210 0.2882915 0.2852139
3 0.1141770 -1.1381590 0.9076485
L 1
1 0.0411480 1.000000E+00 1.00000000
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
L 6
1 1378.8410000 2.376276E-03 3.971488E-03
2 328.2694000 3.167450E-02 3.108174E-02
3 106.0946000 1.262888E-01 1.357439E-01
4 39.8327500 -2.584552E-02 3.476827E-01
5 16.1862200 -6.183491E-01 4.626340E-01
6 6.6677880 -4.567008E-01 2.051632E-01
L 6
1 54.5235500 -3.993004E-03 -7.290772E-03
2 18.2978300 7.409663E-02 -2.926027E-02
3 7.8673480 2.542000E-01 6.564150E-02
4 3.3405340 -2.921657E-01 4.000652E-01
5 1.3937560 -7.318703E-01 4.950236E-01
6 0.5513260 -2.040784E-01 1.758240E-01
L 3
1 2.1519470 0.05379843 -0.2165496
2 0.8110630 0.2759971 0.1240488
3 0.1210170 -1.1296920 0.9724064
L 1
1 0.0430370 1.000000E+00 1.00000000
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
L 6
1 1492.5320000 2.370714E-03 3.967554E-03
2 355.4013000 3.160566E-02 3.109479E-02
3 114.9534000 1.266335E-01 1.359517E-01
4 43.2204300 -2.417037E-02 3.485136E-01
5 17.5971000 -6.187775E-01 4.625498E-01
6 7.2577650 -4.576770E-01 2.035186E-01
L 6
1 59.3526100 -4.162002E-03 -7.421452E-03
2 20.0218100 7.425111E-02 -2.953410E-02
3 8.6145610 2.541360E-01 6.731852E-02
4 3.6605310 -2.903477E-01 4.016660E-01
5 1.5281110 -7.302121E-01 4.926623E-01
6 0.6040570 -2.076057E-01 1.756893E-01
L 3
1 2.3792760 0.05157888 -0.1887663
2 0.8858390 0.2707611 0.1015199
3 0.1285290 -1.1247700 0.9790906
L 1
1 0.0451950 1.000000E+00 1.00000000
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
L 6
1 1610.8140000 2.364055E-03 3.963307E-03
2 383.6367000 3.153635E-02 3.110223E-02
3 124.1733000 1.269452E-01 1.361350E-01
4 46.7467800 -2.262840E-02 3.492914E-01
5 19.0656900 -6.192080E-01 4.624780E-01
6 7.8715670 -4.585393E-01 2.020102E-01
L 6
1 64.4573200 -4.331075E-03 -7.523725E-03
2 21.8521200 7.412307E-02 -2.975687E-02
3 9.4053430 2.542108E-01 6.849654E-02
4 3.9991680 -2.874843E-01 4.027141E-01
5 1.6702970 -7.291436E-01 4.908490E-01
6 0.6596270 -2.113951E-01 1.759268E-01
L 3
1 2.6000880 0.05027577 -0.1702911
2 0.9630940 0.2650040 0.09310133
3 0.1361610 -1.1201550 0.9814336
L 1
1 0.0473320 1.000000E+00 1.00000000
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
L 6
1 1732.5690000 2.361459E-03 3.963125E-03
2 412.7149000 3.150177E-02 3.113411E-02
3 133.6780000 1.272774E-01 1.363931E-01
4 50.3858500 -2.145928E-02 3.501266E-01
5 20.5835800 -6.197652E-01 4.623179E-01
6 8.5059400 -4.590180E-01 2.004995E-01
L 6
1 69.3649200 -4.440098E-03 -7.689262E-03
2 23.6208200 7.505253E-02 -2.997982E-02
3 10.1847100 2.533111E-01 7.082411E-02
4 4.3340820 -2.881897E-01 4.046141E-01
5 1.8109180 -7.267052E-01 4.882325E-01
6 0.7148410 -2.133439E-01 1.751970E-01
L 3
1 2.8238420 0.04898543 -0.1586763
2 1.0395430 0.2592793 0.08379327
3 0.1432640 -1.1157110 0.9840547
L 1
1 0.0492960 1.000000E+00 1.00000000
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
Reference in New Issue Copy Permalink