mirror of
https://github.com/pfloos/quack
synced 2024-11-07 14:43:58 +01:00
509 lines
17 KiB
Plaintext
509 lines
17 KiB
Plaintext
!----------------------------------------------------------------------
|
|
! Basis Set Exchange
|
|
! Version 2.1.0+44.g1191679.dirty
|
|
! https://www.basissetexchange.org
|
|
!----------------------------------------------------------------------
|
|
! Basis set: m6-31G
|
|
! Description: m6-31G
|
|
! Role: orbital
|
|
! Version: 0 (Data from the original Basis Set Exchange)
|
|
!----------------------------------------------------------------------
|
|
|
|
|
|
$DATA
|
|
|
|
SCANDIUM
|
|
S 6
|
|
1 39088.980000000 0.00180326
|
|
2 5869.792000000 0.01380769
|
|
3 1336.910000000 0.06800396
|
|
4 376.603100000 0.23470990
|
|
5 120.467900000 0.48156900
|
|
6 40.980320000 0.34456520
|
|
S 6
|
|
1 786.285200000 0.00245186
|
|
2 186.887000000 0.03259579
|
|
3 60.009350000 0.12382420
|
|
4 22.258830000 -0.04359890
|
|
5 8.885149000 -0.61771810
|
|
6 3.609211000 -0.44328230
|
|
S 6
|
|
1 29.843550000 -0.00258630
|
|
2 9.542383000 0.07188424
|
|
3 4.056790000 0.25032600
|
|
4 1.704703000 -0.29910030
|
|
5 0.706234000 -0.74468180
|
|
6 0.279536000 -0.17997760
|
|
S 3
|
|
1 1.065609000 0.06482978
|
|
2 0.425933000 0.32537560
|
|
3 0.076320000 -1.17080600
|
|
S 1
|
|
1 0.029594000 1.00000000
|
|
P 6
|
|
1 786.285200000 0.00403953
|
|
2 186.887000000 0.03122570
|
|
3 60.009350000 0.13498330
|
|
4 22.258830000 0.34247930
|
|
5 8.885149000 0.46231130
|
|
6 3.609211000 0.21775240
|
|
P 6
|
|
1 29.843550000 -0.00609665
|
|
2 9.542383000 -0.02628884
|
|
3 4.056790000 0.05091001
|
|
4 1.704703000 0.37980970
|
|
5 0.706234000 0.51708830
|
|
6 0.279536000 0.18297720
|
|
P 3
|
|
1 1.065609000 -0.29384400
|
|
2 0.425933000 0.09235323
|
|
3 0.076320000 0.98479300
|
|
P 1
|
|
1 0.029594000 1.00000000
|
|
D 3
|
|
1 9.2389253773 0.1013495998
|
|
2 2.3061823929 0.4074937059
|
|
3 0.6394887979 0.6965324203
|
|
D 1
|
|
1 0.1620099141 1.00000000
|
|
|
|
TITANIUM
|
|
S 6
|
|
1 43152.950000000 0.00179187
|
|
2 6479.571000000 0.01372392
|
|
3 1475.675000000 0.06762830
|
|
4 415.699100000 0.23376420
|
|
5 133.000600000 0.48106960
|
|
6 45.272220000 0.34622800
|
|
S 6
|
|
1 874.682600000 0.00243101
|
|
2 207.978500000 0.03233027
|
|
3 66.879180000 0.12425200
|
|
4 24.873470000 -0.03903905
|
|
5 9.968441000 -0.61717890
|
|
6 4.063826000 -0.44730970
|
|
S 6
|
|
1 33.643630000 -0.00294036
|
|
2 10.875650000 0.07163103
|
|
3 4.628225000 0.25289150
|
|
4 1.950126000 -0.29664010
|
|
5 0.809452000 -0.74322150
|
|
6 0.320474000 -0.18535200
|
|
S 3
|
|
1 1.224148000 0.06351465
|
|
2 0.484263000 0.31514040
|
|
3 0.084096000 -1.16259500
|
|
S 1
|
|
1 0.032036000 1.00000000
|
|
P 6
|
|
1 874.682600000 0.00401768
|
|
2 207.978500000 0.03113966
|
|
3 66.879180000 0.13490770
|
|
4 24.873470000 0.34316720
|
|
5 9.968441000 0.46257600
|
|
6 4.063826000 0.21546030
|
|
P 6
|
|
1 33.643630000 -0.00631162
|
|
2 10.875650000 -0.02697638
|
|
3 4.628225000 0.05316847
|
|
4 1.950126000 0.38455490
|
|
5 0.809452000 0.51276620
|
|
6 0.320474000 0.18111350
|
|
P 3
|
|
1 1.224148000 -0.21120700
|
|
2 0.484263000 0.07771998
|
|
3 0.084096000 0.98982140
|
|
P 1
|
|
1 0.032036000 1.00000000
|
|
D 3
|
|
1 11.3802872735 0.1000655567
|
|
2 2.8785653801 0.4084975315
|
|
3 0.8146824263 0.6922977301
|
|
D 1
|
|
1 0.2106293041 1.00000000
|
|
|
|
VANADIUM
|
|
S 6
|
|
1 47354.330000000 0.00178451
|
|
2 7110.787000000 0.01366754
|
|
3 1619.591000000 0.06736122
|
|
4 456.337900000 0.23305520
|
|
5 146.060600000 0.48063160
|
|
6 49.757910000 0.34748020
|
|
S 6
|
|
1 968.148400000 0.00241060
|
|
2 230.282100000 0.03207243
|
|
3 74.145910000 0.12459420
|
|
4 27.641070000 -0.03482177
|
|
5 11.114750000 -0.61673740
|
|
6 4.543113000 -0.45098440
|
|
S 6
|
|
1 37.640500000 -0.00323320
|
|
2 12.282380000 0.07130744
|
|
3 5.233366000 0.25438200
|
|
4 2.208950000 -0.29338870
|
|
5 0.917880000 -0.74156950
|
|
6 0.363412000 -0.19094100
|
|
S 3
|
|
1 1.392781000 0.06139703
|
|
2 0.543913000 0.30611300
|
|
3 0.091476000 -1.15489000
|
|
S 1
|
|
1 0.034312000 1.00000000
|
|
P 6
|
|
1 968.148400000 0.00399500
|
|
2 230.282100000 0.03104061
|
|
3 74.145910000 0.13477470
|
|
4 27.641070000 0.34372790
|
|
5 11.114750000 0.46287590
|
|
6 4.543113000 0.21355470
|
|
P 6
|
|
1 37.640500000 -0.00649406
|
|
2 12.282380000 -0.02753453
|
|
3 5.233366000 0.05516284
|
|
4 2.208950000 0.38796720
|
|
5 0.917880000 0.50902580
|
|
6 0.363412000 0.18038400
|
|
P 3
|
|
1 1.392781000 -0.18912650
|
|
2 0.543913000 0.08005453
|
|
3 0.091476000 0.98773990
|
|
P 1
|
|
1 0.034312000 1.00000000
|
|
D 3
|
|
1 13.3595274176 0.1006487662
|
|
2 3.4113944966 0.4115551152
|
|
3 0.9739061412 0.6875734800
|
|
D 1
|
|
1 0.2522224358 1.00000000
|
|
|
|
CHROMIUM
|
|
S 6
|
|
1 51789.810000000 0.00177618
|
|
2 7776.849000000 0.01360476
|
|
3 1771.385000000 0.06706925
|
|
4 499.158800000 0.23231040
|
|
5 159.798200000 0.48024100
|
|
6 54.470210000 0.34876530
|
|
S 6
|
|
1 1064.328000000 0.00239967
|
|
2 253.213800000 0.03194886
|
|
3 81.609240000 0.12508680
|
|
4 30.481930000 -0.03221866
|
|
5 12.294390000 -0.61722840
|
|
6 5.037722000 -0.45259360
|
|
S 6
|
|
1 41.562910000 -0.00345422
|
|
2 13.676270000 0.07218428
|
|
3 5.844390000 0.25448200
|
|
4 2.471609000 -0.29345340
|
|
5 1.028308000 -0.73854550
|
|
6 0.407250000 -0.19471570
|
|
S 3
|
|
1 1.571464000 0.05892219
|
|
2 0.605580000 0.29760550
|
|
3 0.098561000 -1.14750600
|
|
S 1
|
|
1 0.036459000 1.00000000
|
|
P 6
|
|
1 1064.328000000 0.00398700
|
|
2 253.213800000 0.03104662
|
|
3 81.609240000 0.13505180
|
|
4 30.481930000 0.34488650
|
|
5 12.294390000 0.46285710
|
|
6 5.037722000 0.21104260
|
|
P 6
|
|
1 41.562910000 -0.00672250
|
|
2 13.676270000 -0.02806471
|
|
3 5.844390000 0.05820028
|
|
4 2.471609000 0.39169880
|
|
5 1.028308000 0.50478230
|
|
6 0.407250000 0.17902900
|
|
P 3
|
|
1 1.571464000 -0.19301000
|
|
2 0.605580000 0.09605620
|
|
3 0.098561000 0.98176090
|
|
P 1
|
|
1 0.036459000 1.00000000
|
|
D 3
|
|
1 13.5367472123 0.1119134766
|
|
2 3.4401597836 0.4307135301
|
|
3 0.9443297182 0.6725709357
|
|
D 1
|
|
1 0.2197057097 1.00000000
|
|
|
|
MANGANESE
|
|
S 6
|
|
1 56347.140000000 0.00177158
|
|
2 8460.943000000 0.01357081
|
|
3 1927.325000000 0.06690605
|
|
4 543.234300000 0.23185410
|
|
5 173.990500000 0.47990460
|
|
6 59.360050000 0.34957370
|
|
S 6
|
|
1 1165.412000000 0.00238875
|
|
2 277.327600000 0.03181708
|
|
3 89.472780000 0.12546700
|
|
4 33.482560000 -0.02955431
|
|
5 13.540370000 -0.61751600
|
|
6 5.557972000 -0.45444580
|
|
S 6
|
|
1 45.835320000 -0.00366586
|
|
2 15.187770000 0.07231971
|
|
3 6.500710000 0.25444860
|
|
4 2.751583000 -0.29103800
|
|
5 1.145404000 -0.73598600
|
|
6 0.453687000 -0.19976170
|
|
S 3
|
|
1 1.757999000 0.05628572
|
|
2 0.667022000 0.28974910
|
|
3 0.105129000 -1.14065300
|
|
S 1
|
|
1 0.038418000 1.00000000
|
|
P 6
|
|
1 1165.412000000 0.00397732
|
|
2 277.327600000 0.03103112
|
|
3 89.472780000 0.13518940
|
|
4 33.482560000 0.34573870
|
|
5 13.540370000 0.46292050
|
|
6 5.557972000 0.20905920
|
|
P 6
|
|
1 45.835320000 -0.00688758
|
|
2 15.187770000 -0.02846816
|
|
3 6.500710000 0.06031832
|
|
4 2.751583000 0.39389610
|
|
5 1.145404000 0.50137690
|
|
6 0.453687000 0.17922640
|
|
P 3
|
|
1 1.757999000 -0.50350240
|
|
2 0.667022000 0.23450110
|
|
3 0.105129000 0.91412570
|
|
P 1
|
|
1 0.038418000 1.00000000
|
|
D 3
|
|
1 17.4640356959 0.1021964953
|
|
2 4.5235533151 0.4169414088
|
|
3 1.3041931349 0.6799648276
|
|
D 1
|
|
1 0.3369193736 1.00000000
|
|
|
|
IRON
|
|
S 6
|
|
1 61132.620000000 0.00176611
|
|
2 9179.342000000 0.01353038
|
|
3 2090.857000000 0.06673128
|
|
4 589.247900000 0.23148230
|
|
5 188.754300000 0.47970580
|
|
6 64.446290000 0.35019760
|
|
S 6
|
|
1 1259.980000000 0.00243801
|
|
2 299.876100000 0.03224048
|
|
3 96.849170000 0.12657240
|
|
4 36.310200000 -0.03139902
|
|
5 14.729960000 -0.62075930
|
|
6 6.066075000 -0.45029140
|
|
S 6
|
|
1 50.434850000 -0.00387326
|
|
2 16.839290000 0.07196598
|
|
3 7.192086000 0.25565910
|
|
4 3.053420000 -0.28828370
|
|
5 1.273643000 -0.73428220
|
|
6 0.504091000 -0.20493530
|
|
S 3
|
|
1 1.950316000 0.05694869
|
|
2 0.736721000 0.28829150
|
|
3 0.114177000 -1.13815900
|
|
S 1
|
|
1 0.041148000 1.00000000
|
|
P 6
|
|
1 1259.980000000 0.00402802
|
|
2 299.876100000 0.03144647
|
|
3 96.849170000 0.13683170
|
|
4 36.310200000 0.34872360
|
|
5 14.729960000 0.46179310
|
|
6 6.066075000 0.20430580
|
|
P 6
|
|
1 50.434850000 -0.00701713
|
|
2 16.839290000 -0.02877660
|
|
3 7.192086000 0.06181383
|
|
4 3.053420000 0.39549460
|
|
5 1.273643000 0.49890590
|
|
6 0.504091000 0.17912510
|
|
P 3
|
|
1 1.950316000 -0.45937960
|
|
2 0.736721000 0.28521390
|
|
3 0.114177000 0.90764850
|
|
P 1
|
|
1 0.041148000 1.00000000
|
|
D 3
|
|
1 19.2960488121 0.1050074059
|
|
2 5.0216501028 0.4228007951
|
|
3 1.4414455281 0.6740867843
|
|
D 1
|
|
1 0.3646837240 1.00000000
|
|
|
|
COBALT
|
|
S 6
|
|
1 66148.990000000 0.00175979
|
|
2 9933.077000000 0.01348162
|
|
3 2262.816000000 0.06649342
|
|
4 637.915400000 0.23079390
|
|
5 204.412200000 0.47929190
|
|
6 69.825380000 0.35140970
|
|
S 6
|
|
1 1378.841000000 0.00237628
|
|
2 328.269400000 0.03167450
|
|
3 106.094600000 0.12628880
|
|
4 39.832750000 -0.02584552
|
|
5 16.186220000 -0.61834910
|
|
6 6.667788000 -0.45670080
|
|
S 6
|
|
1 54.523550000 -0.00399300
|
|
2 18.297830000 0.07409663
|
|
3 7.867348000 0.25420000
|
|
4 3.340534000 -0.29216570
|
|
5 1.393756000 -0.73187030
|
|
6 0.551326000 -0.20407840
|
|
S 3
|
|
1 2.151947000 0.05379843
|
|
2 0.811063000 0.27599710
|
|
3 0.121017000 -1.12969200
|
|
S 1
|
|
1 0.043037000 1.00000000
|
|
P 6
|
|
1 1378.841000000 0.00397149
|
|
2 328.269400000 0.03108174
|
|
3 106.094600000 0.13574390
|
|
4 39.832750000 0.34768270
|
|
5 16.186220000 0.46263400
|
|
6 6.667788000 0.20516320
|
|
P 6
|
|
1 54.523550000 -0.00729077
|
|
2 18.297830000 -0.02926027
|
|
3 7.867348000 0.06564150
|
|
4 3.340534000 0.40006520
|
|
5 1.393756000 0.49502360
|
|
6 0.551326000 0.17582400
|
|
P 3
|
|
1 2.151947000 -0.21654960
|
|
2 0.811063000 0.12404880
|
|
3 0.121017000 0.97240640
|
|
P 1
|
|
1 0.043037000 1.00000000
|
|
D 3
|
|
1 21.3342776067 0.1068275301
|
|
2 5.5768194304 0.4266878706
|
|
3 1.5985127182 0.6698677042
|
|
D 1
|
|
1 0.3995329086 1.00000000
|
|
|
|
NICKEL
|
|
S 6
|
|
1 71396.350000000 0.00175300
|
|
2 10720.840000000 0.01343122
|
|
3 2442.129000000 0.06627041
|
|
4 688.426500000 0.23025080
|
|
5 220.615300000 0.47901860
|
|
6 75.393730000 0.35234440
|
|
S 6
|
|
1 1492.532000000 0.00237071
|
|
2 355.401300000 0.03160566
|
|
3 114.953400000 0.12663350
|
|
4 43.220430000 -0.02417037
|
|
5 17.597100000 -0.61877750
|
|
6 7.257765000 -0.45767700
|
|
S 6
|
|
1 59.352610000 -0.00416200
|
|
2 20.021810000 0.07425111
|
|
3 8.614561000 0.25413600
|
|
4 3.660531000 -0.29034770
|
|
5 1.528111000 -0.73021210
|
|
6 0.604057000 -0.20760570
|
|
S 3
|
|
1 2.379276000 0.05157888
|
|
2 0.885839000 0.27076110
|
|
3 0.128529000 -1.12477000
|
|
S 1
|
|
1 0.045195000 1.00000000
|
|
P 6
|
|
1 1492.532000000 0.00396755
|
|
2 355.401300000 0.03109479
|
|
3 114.953400000 0.13595170
|
|
4 43.220430000 0.34851360
|
|
5 17.597100000 0.46254980
|
|
6 7.257765000 0.20351860
|
|
P 6
|
|
1 59.352610000 -0.00742145
|
|
2 20.021810000 -0.02953410
|
|
3 8.614561000 0.06731852
|
|
4 3.660531000 0.40166600
|
|
5 1.528111000 0.49266230
|
|
6 0.604057000 0.17568930
|
|
P 3
|
|
1 2.379276000 -0.18876630
|
|
2 0.885839000 0.10151990
|
|
3 0.128529000 0.97909060
|
|
P 1
|
|
1 0.045195000 1.00000000
|
|
D 3
|
|
1 23.4797449981 0.1083435458
|
|
2 6.1618058722 0.4298776432
|
|
3 1.7645451103 0.6663191638
|
|
D 1
|
|
1 0.4366865521 1.00000000
|
|
|
|
COPPER
|
|
S 6
|
|
1 76794.380000000 0.00174816
|
|
2 11530.700000000 0.01339602
|
|
3 2626.575000000 0.06610885
|
|
4 740.490300000 0.22982650
|
|
5 237.352800000 0.47876750
|
|
6 81.158180000 0.35307390
|
|
S 6
|
|
1 1610.814000000 0.00236405
|
|
2 383.636700000 0.03153635
|
|
3 124.173300000 0.12694520
|
|
4 46.746780000 -0.02262840
|
|
5 19.065690000 -0.61920800
|
|
6 7.871567000 -0.45853930
|
|
S 6
|
|
1 64.457320000 -0.00433108
|
|
2 21.852120000 0.07412307
|
|
3 9.405343000 0.25421080
|
|
4 3.999168000 -0.28748430
|
|
5 1.670297000 -0.72914360
|
|
6 0.659627000 -0.21139510
|
|
S 3
|
|
1 2.600088000 0.05027577
|
|
2 0.963094000 0.26500400
|
|
3 0.136161000 -1.12015500
|
|
S 1
|
|
1 0.047332000 1.00000000
|
|
P 6
|
|
1 1610.814000000 0.00396331
|
|
2 383.636700000 0.03110223
|
|
3 124.173300000 0.13613500
|
|
4 46.746780000 0.34929140
|
|
5 19.065690000 0.46247800
|
|
6 7.871567000 0.20201020
|
|
P 6
|
|
1 64.457320000 -0.00752373
|
|
2 21.852120000 -0.02975687
|
|
3 9.405343000 0.06849654
|
|
4 3.999168000 0.40271410
|
|
5 1.670297000 0.49084900
|
|
6 0.659627000 0.17592680
|
|
P 3
|
|
1 2.600088000 -0.17029110
|
|
2 0.963094000 0.09310133
|
|
3 0.136161000 0.98143360
|
|
P 1
|
|
1 0.047332000 1.00000000
|
|
D 3
|
|
1 23.7507076365 0.1176454522
|
|
2 6.2001031538 0.4444063028
|
|
3 1.7193642175 0.6546667345
|
|
D 1
|
|
1 0.3881782772 1.00000000
|
|
$END |