mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 06:43:43 +01:00
402 lines
12 KiB
Plaintext
402 lines
12 KiB
Plaintext
HYDROGEN
|
|
S 2
|
|
1 13.01072961 0.13140985
|
|
2 1.96226117 0.92113973
|
|
S 2
|
|
1 0.44453873 0.52276833
|
|
2 0.12194975 0.54767537
|
|
|
|
HELIUM
|
|
S 2
|
|
1 38.35494849 0.14069699
|
|
2 5.76890973 0.91521787
|
|
S 2
|
|
1 1.23994099 0.51813571
|
|
2 0.29757820 0.56557984
|
|
|
|
LITHIUM
|
|
S 4
|
|
1 6.22125269 0.78078507
|
|
2 22.26326619 0.24241842
|
|
3 97.91236393 0.05071977
|
|
4 651.92839884 0.00665110
|
|
S 2
|
|
1 0.6332111 0.4493916
|
|
2 1.9317406 0.6032110
|
|
P 2
|
|
1 0.6332111 0.9782011
|
|
2 1.9317406 0.0311949
|
|
S 2
|
|
1 0.0724516 0.5053142
|
|
2 0.0281069 0.5343244
|
|
P 2
|
|
1 0.0724516 0.5607442
|
|
2 0.0281069 0.5041073
|
|
|
|
BERYLLIUM
|
|
S 4
|
|
1 1281.42397277 0.00638749
|
|
2 192.45605825 0.04892235
|
|
3 43.77835437 0.23614153
|
|
4 12.28075755 0.78695107
|
|
S 2
|
|
1 3.8605221 0.5829254
|
|
2 1.2886152 0.4686491
|
|
P 2
|
|
1 3.8605221 0.0490595
|
|
2 1.2886152 0.9651129
|
|
S 2
|
|
1 0.1803211 0.4747599
|
|
2 0.0590865 0.5785516
|
|
P 2
|
|
1 0.1803211 0.6556898
|
|
2 0.0590865 0.4276269
|
|
|
|
BORON
|
|
S 4
|
|
1 14.79897262 0.77662984
|
|
2 53.13843475 0.24686659
|
|
3 233.85790611 0.05163985
|
|
4 1556.51868555 0.00681146
|
|
S 2
|
|
1 4.5729469 0.7318617
|
|
2 1.4651351 0.3145084
|
|
P 2
|
|
1 4.5729469 0.2130000
|
|
2 1.4651351 0.8427725
|
|
S 2
|
|
1 0.3951872 0.4119663
|
|
2 0.1115842 0.6519406
|
|
P 2
|
|
1 0.3951872 0.5213535
|
|
2 0.1115842 0.5875077
|
|
|
|
CARBON
|
|
S 4
|
|
1 2324.66403640 0.00663675
|
|
2 349.22183834 0.05032142
|
|
3 79.30064261 0.24296909
|
|
4 22.00625885 0.78100128
|
|
S 2
|
|
1 2.0355583 0.2977252
|
|
2 6.7042043 0.7508876
|
|
P 2
|
|
1 2.0355583 0.8331265
|
|
2 6.7042043 0.2307614
|
|
S 2
|
|
1 0.1660944 0.6202031
|
|
2 0.5944799 0.4464955
|
|
P 2
|
|
1 0.1660944 0.5650697
|
|
2 0.5944799 0.5457846
|
|
|
|
NITROGEN
|
|
S 4
|
|
1 3386.19941553 0.00641147
|
|
2 508.59363913 0.04868181
|
|
3 115.40912068 0.23762421
|
|
4 31.91269701 0.78678387
|
|
S 2
|
|
1 2.8366964 0.3040602
|
|
2 9.6071525 0.7472116
|
|
P 2
|
|
1 2.8366964 0.8351146
|
|
2 9.6071525 0.2312800
|
|
S 2
|
|
1 0.2325638 0.6084392
|
|
2 0.8408824 0.4597622
|
|
P 2
|
|
1 0.2325638 0.5526279
|
|
2 0.8408824 0.5597836
|
|
|
|
OXYGEN
|
|
S 4
|
|
1 4530.85789482 0.00629477
|
|
2 680.44844407 0.04781525
|
|
3 154.30182625 0.23478343
|
|
4 42.51652760 0.78995730
|
|
S 2
|
|
1 12.6632599 0.7578720
|
|
2 3.6103608 0.2949348
|
|
P 2
|
|
1 12.6632599 0.2311675
|
|
2 3.6103608 0.8382198
|
|
S 2
|
|
1 1.0750598 0.5134954
|
|
2 0.2913296 0.5580519
|
|
P 2
|
|
1 1.0750598 0.5643707
|
|
2 0.2913296 0.5510987
|
|
|
|
FLUORINE
|
|
S 4
|
|
1 5968.40531277 0.00615808
|
|
2 896.22492628 0.04681854
|
|
3 203.09522485 0.23139253
|
|
4 55.77547708 0.79364873
|
|
S 2
|
|
1 4.6027811 0.2970974
|
|
2 16.4624365 0.7573727
|
|
P 2
|
|
1 4.6027811 0.8412919
|
|
2 16.4624365 0.2293523
|
|
S 2
|
|
1 0.3637554 0.5353187
|
|
2 1.3640929 0.5379498
|
|
P 2
|
|
1 0.3637554 0.5474636
|
|
2 1.3640929 0.5704022
|
|
|
|
NEON
|
|
S 4
|
|
1 7685.45939082 0.79717471
|
|
2 1153.90851265 0.22813533
|
|
3 261.31379877 0.04587396
|
|
4 71.53455115 0.00602839
|
|
S 2
|
|
1 20.9439475 0.7532955
|
|
2 5.7822049 0.3027628
|
|
P 2
|
|
1 20.9439475 0.2271806
|
|
2 5.7822049 0.8440254
|
|
S 2
|
|
1 1.7042004 0.5484446
|
|
2 0.4490377 0.5259749
|
|
P 2
|
|
1 1.7042004 0.5753751
|
|
2 0.4490377 0.5442607
|
|
|
|
SODIUM
|
|
S 4
|
|
1 59005.87155763 0.00473939
|
|
2 8843.17387951 0.03779888
|
|
3 2008.73059640 0.19013983
|
|
4 561.94736148 0.83239318
|
|
S 4
|
|
1 176.5722672 0.1226989
|
|
2 60.1103246 0.3167733
|
|
3 21.9587185 0.4707106
|
|
4 8.2902129 0.2096890
|
|
P 4
|
|
1 176.5722672 0.0136228
|
|
2 60.1103246 0.0559976
|
|
3 21.9587185 0.2458706
|
|
4 8.2902129 0.7716632
|
|
S 3
|
|
1 3.1369111 0.1587859
|
|
2 1.1623525 0.7083180
|
|
3 0.4171313 0.1868763
|
|
P 3
|
|
1 3.1369111 0.4099224
|
|
2 1.1623525 0.4832793
|
|
3 0.4171313 0.2477755
|
|
S 1
|
|
1 0.0416068 1.0000000
|
|
P 1
|
|
1 0.0416068 1.0000000
|
|
|
|
MAGNESIUM
|
|
S 4
|
|
1 72842.35243521 0.00470575
|
|
2 10916.45507428 0.03764326
|
|
3 2479.23513566 0.18879433
|
|
4 692.83977420 0.83367701
|
|
S 4
|
|
1 217.0903788 0.1188871
|
|
2 73.6784602 0.3113488
|
|
3 26.8830790 0.4717284
|
|
4 10.1758059 0.2178335
|
|
P 4
|
|
1 217.0903788 0.0133111
|
|
2 73.6784602 0.0555474
|
|
3 26.8830790 0.2461046
|
|
4 10.1758059 0.7715388
|
|
S 3
|
|
1 3.8880574 0.1453501
|
|
2 1.4842146 0.7266953
|
|
3 0.5645307 0.1744478
|
|
P 3
|
|
1 3.8880574 0.4284675
|
|
2 1.4842146 0.4810072
|
|
3 0.5645307 0.2179877
|
|
S 1
|
|
1 0.0708322 1.0000000
|
|
P 1
|
|
1 0.0708322 1.0000000
|
|
|
|
ALUMINUM
|
|
S 4
|
|
1 62847.68542369 0.00475706
|
|
2 9420.16948493 0.03784895
|
|
3 2138.10104481 0.19058192
|
|
4 595.28581279 0.83227640
|
|
S 4
|
|
1 184.4777021 0.1703426
|
|
2 61.5733733 0.4072904
|
|
3 22.1491792 0.4473109
|
|
4 7.8443532 0.0886034
|
|
P 4
|
|
1 184.4777021 0.0148341
|
|
2 61.5733733 0.0588009
|
|
3 22.1491792 0.2651506
|
|
4 7.8443532 0.7596923
|
|
S 2
|
|
1 2.8455438 0.5718592
|
|
2 1.0270284 0.4732452
|
|
P 2
|
|
1 2.8455438 0.6363301
|
|
2 1.0270284 0.4352139
|
|
S 2
|
|
1 0.1999730 0.4559291
|
|
2 0.0642240 0.5986403
|
|
P 2
|
|
1 0.1999730 0.4834448
|
|
2 0.0642240 0.6057942
|
|
|
|
SILICON
|
|
S 4
|
|
1 77268.41073923 0.00471727
|
|
2 11581.04064378 0.03765241
|
|
3 2628.14424648 0.18908175
|
|
4 731.10993167 0.83369708
|
|
S 4
|
|
1 226.1265206 0.1610288
|
|
2 75.3450220 0.3941669
|
|
3 27.0908642 0.4578323
|
|
4 9.6842061 0.1016937
|
|
P 4
|
|
1 226.1265206 0.0143163
|
|
2 75.3450220 0.0581309
|
|
3 27.0908642 0.2628431
|
|
4 9.6842061 0.7612441
|
|
S 2
|
|
1 3.5630530 0.5334106
|
|
2 1.3210938 0.5098776
|
|
P 2
|
|
1 3.5630530 0.6397580
|
|
2 1.3210938 0.4280609
|
|
S 2
|
|
1 0.2954805 0.4421500
|
|
2 0.0929931 0.6137126
|
|
P 2
|
|
1 0.2954805 0.5146211
|
|
2 0.0929931 0.5784446
|
|
|
|
PHOSPHORUS
|
|
S 4
|
|
1 92357.70879877 0.00468580
|
|
2 13842.04110935 0.03749475
|
|
3 3140.72424901 0.18789116
|
|
4 872.93283981 0.83483671
|
|
S 4
|
|
1 269.4195861 0.1551819
|
|
2 89.5849593 0.3860613
|
|
3 32.1873117 0.4639498
|
|
4 11.5763431 0.1101390
|
|
P 4
|
|
1 269.4195861 0.0139519
|
|
2 89.5849593 0.0577296
|
|
3 32.1873117 0.2615857
|
|
4 11.5763431 0.7620385
|
|
S 2
|
|
1 4.3027893 0.5134948
|
|
2 1.6297293 0.5280782
|
|
P 2
|
|
1 4.3027893 0.6477859
|
|
2 1.6297293 0.4168122
|
|
S 2
|
|
1 0.4006409 0.4350584
|
|
2 0.1255322 0.6209085
|
|
P 2
|
|
1 0.4006409 0.5381355
|
|
2 0.1255322 0.5559010
|
|
|
|
SULFUR
|
|
S 4
|
|
1 105207.77721164 0.00466626
|
|
2 15767.60700913 0.03738270
|
|
3 3576.84913332 0.18716417
|
|
4 992.96958124 0.83557729
|
|
S 4
|
|
1 305.5446294 0.1563136
|
|
2 101.2488590 0.3900735
|
|
3 36.3191855 0.4627498
|
|
4 13.0656717 0.1057229
|
|
P 4
|
|
1 305.5446294 0.0138950
|
|
2 101.2488590 0.0581229
|
|
3 36.3191855 0.2632335
|
|
4 13.0656717 0.7604021
|
|
S 2
|
|
1 4.8771489 0.5422624
|
|
2 1.8794445 0.4978607
|
|
P 2
|
|
1 4.8771489 0.6744959
|
|
2 1.8794445 0.3860830
|
|
S 2
|
|
1 0.4998451 0.4784587
|
|
2 0.1519600 0.5816080
|
|
P 2
|
|
1 0.4998451 0.5649462
|
|
2 0.1519600 0.5333847
|
|
|
|
CHLORINE
|
|
S 4
|
|
1 117980.86046310 0.00465032
|
|
2 17681.61590091 0.03728028
|
|
3 4010.11959383 0.18659505
|
|
4 1111.87202959 0.83618135
|
|
S 4
|
|
1 341.0574740 0.1588526
|
|
2 112.6038045 0.3965106
|
|
3 40.3147357 0.4599213
|
|
4 14.4871015 0.0989003
|
|
P 4
|
|
1 341.0574740 0.0138855
|
|
2 112.6038045 0.0586718
|
|
3 40.3147357 0.2651769
|
|
4 14.4871015 0.7585583
|
|
S 2
|
|
1 5.4173765 0.5836808
|
|
2 2.1070388 0.4551476
|
|
P 2
|
|
1 5.4173765 0.7052671
|
|
2 2.1070388 0.3515798
|
|
S 2
|
|
1 0.6031114 0.5091668
|
|
2 0.1819077 0.5521544
|
|
P 2
|
|
1 0.6031114 0.5920643
|
|
2 0.1819077 0.5068226
|
|
|
|
ARGON
|
|
S 4
|
|
1 131046.47324332 0.00463624
|
|
2 19639.52538669 0.03718266
|
|
3 4453.13641931 0.18611062
|
|
4 1233.16552904 0.83671117
|
|
S 4
|
|
1 377.0737869 0.1619051
|
|
2 124.0361793 0.4037553
|
|
3 44.3153241 0.4562757
|
|
4 15.9007400 0.0914914
|
|
P 4
|
|
1 377.0737869 0.0138856
|
|
2 124.0361793 0.0592987
|
|
3 44.3153241 0.2670314
|
|
4 15.9007400 0.7567962
|
|
S 2
|
|
1 5.9481629 0.6304498
|
|
2 2.3138920 0.4070714
|
|
P 2
|
|
1 5.9481629 0.7371651
|
|
2 2.3138920 0.3163721
|
|
S 2
|
|
1 0.7074051 0.4777357
|
|
2 0.2141649 0.5248880
|
|
P 2
|
|
1 0.7074051 0.6193969
|
|
2 0.2141649 0.5361868
|
|
|
|
|