mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
255 lines
7.5 KiB
Plaintext
255 lines
7.5 KiB
Plaintext
HYDROGEN
|
|
S 3
|
|
1 18.7311370 0.0334946
|
|
2 2.8253944 0.2347269
|
|
3 0.6401217 0.8137573
|
|
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 5
|
|
1 275.3944400 0.00612185
|
|
2 41.4351750 0.04511296
|
|
3 9.3669938 0.19269415
|
|
4 2.5377253 0.46854421
|
|
5 0.7466365 0.44060752
|
|
S 2
|
|
1 0.7345643 -0.2525368
|
|
2 0.0871980 1.0973408
|
|
P 2
|
|
1 0.7345643 0.1435917
|
|
2 0.0871980 0.9478030
|
|
S 1
|
|
1 0.0404387 1.0000000
|
|
P 1
|
|
1 0.0404387 1.0000000
|
|
|
|
BERYLLIUM
|
|
S 5
|
|
1 554.0100000 0.00540997
|
|
2 83.2631000 0.04025150
|
|
3 18.8635000 0.17685800
|
|
4 5.1778200 0.45255900
|
|
5 1.5560200 0.47029300
|
|
S 2
|
|
1 1.4417525 -0.4774290
|
|
2 0.3018611 1.2474500
|
|
P 2
|
|
1 1.4417525 0.2011420
|
|
2 0.3018611 0.8844830
|
|
S 1
|
|
1 0.1009614 1.0000000
|
|
P 1
|
|
1 0.1009614 1.0000000
|
|
|
|
BORON
|
|
S 4
|
|
1 330.7528500 0.0179942
|
|
2 49.8438650 0.1246937
|
|
3 11.1170540 0.4343354
|
|
4 2.9227243 0.5609794
|
|
S 3
|
|
1 5.6812646 -0.1303871
|
|
2 1.4544046 -0.2514344
|
|
3 0.4283786 1.2051292
|
|
P 3
|
|
1 5.6812646 0.0637429
|
|
2 1.4544046 0.2761331
|
|
3 0.4283786 0.7773866
|
|
S 1
|
|
1 0.1442192 1.0000000
|
|
P 1
|
|
1 0.1442192 1.0000000
|
|
|
|
CARBON
|
|
S 4
|
|
1 486.9669300 0.0177258
|
|
2 73.3710940 0.1234787
|
|
3 16.4134580 0.4338754
|
|
4 4.3449836 0.5615042
|
|
S 3
|
|
1 8.6735253 -0.1213837
|
|
2 2.0966193 -0.2273385
|
|
3 0.6046513 1.1851739
|
|
P 3
|
|
1 8.6735253 0.0635454
|
|
2 2.0966193 0.2982678
|
|
3 0.6046513 0.7621032
|
|
S 1
|
|
1 0.1835578 1.0000000
|
|
P 1
|
|
1 0.1835578 1.0000000
|
|
|
|
NITROGEN
|
|
S 4
|
|
1 671.2795000 0.0175982511
|
|
2 101.2017000 0.1228462410
|
|
3 22.6999700 0.4337821410
|
|
4 6.0406090 0.5614182170
|
|
S 3
|
|
1 12.3935997 -0.1174893
|
|
2 2.9223828 -0.2139940
|
|
3 0.8325281 1.1745021
|
|
P 3
|
|
1 12.3935997 0.0640203
|
|
2 2.9223828 0.3112026
|
|
3 0.8325281 0.7527482
|
|
S 1
|
|
1 0.2259640 1.0000000
|
|
P 1
|
|
1 0.2259640 1.0000000
|
|
|
|
OXYGEN
|
|
S 4
|
|
1 883.2728600 0.0175506
|
|
2 133.1292800 0.1228292
|
|
3 29.9064080 0.4348836
|
|
4 7.9786772 0.5600108
|
|
S 3
|
|
1 16.1944470 -0.1134010
|
|
2 3.7800860 -0.1772865
|
|
3 1.0709836 1.1504079
|
|
P 3
|
|
1 16.1944470 0.0685453
|
|
2 3.7800860 0.3312254
|
|
3 1.0709836 0.7346079
|
|
S 1
|
|
1 0.2838798 1.0000000
|
|
P 1
|
|
1 0.2838798 1.0000000
|
|
|
|
FLUORINE
|
|
S 4
|
|
1 1126.1630000 0.0174758
|
|
2 169.7432000 0.1225230
|
|
3 38.1815100 0.4349990
|
|
4 10.2120400 0.5598120
|
|
S 3
|
|
1 21.4953700 -0.1110570
|
|
2 4.9897780 -0.1683220
|
|
3 1.4035740 1.1436260
|
|
P 3
|
|
1 21.4953700 0.0698880
|
|
2 4.9897780 0.3393880
|
|
3 1.4035740 0.7279590
|
|
S 1
|
|
1 0.3730318 1.0000000
|
|
P 1
|
|
1 0.3730318 1.0000000
|
|
|
|
NEON
|
|
S 4
|
|
1 1397.9321000 0.017423805
|
|
2 210.7697800 0.122272745
|
|
3 47.4672570 0.435014232
|
|
4 12.7226260 0.559714642
|
|
S 3
|
|
1 27.2130330 -0.1096094
|
|
2 6.2941344 -0.1641249
|
|
3 1.7600513 1.1401516
|
|
P 3
|
|
1 27.2130330 0.0704403
|
|
2 6.2941344 0.3439930
|
|
3 1.7600513 0.7245150
|
|
S 1
|
|
1 0.4618670 1.0000000
|
|
P 1
|
|
1 0.4618670 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 4
|
|
1 3018.6718000 0.0185213137
|
|
2 455.1271210 0.129904864
|
|
3 102.3147300 0.455100288
|
|
4 27.61784730 0.533131861
|
|
S 4
|
|
1 114.4294010 -0.0247503
|
|
2 26.5822959 -0.1350925
|
|
3 7.8718889 0.2277361
|
|
4 2.4878572 0.8755931
|
|
P 4
|
|
1 114.4294010 0.0274140
|
|
2 26.5822959 0.1690791
|
|
3 7.8718889 0.4691021
|
|
4 2.4878572 0.5181531
|
|
S 3
|
|
1 50.7506190 -0.0451192
|
|
2 1.6728624 -0.8504730
|
|
3 0.6210974 1.5962858
|
|
P 3
|
|
1 50.7506190 0.0037791
|
|
2 1.6728624 -0.0463438
|
|
3 0.6210974 1.0339443
|
|
S 1
|
|
1 0.1670160 1.0000000
|
|
P 1
|
|
1 0.1670160 1.0000000
|
|
|
|
SULFUR
|
|
S 4
|
|
1 3442.1244000 0.0184921
|
|
2 518.9131000 0.1298220
|
|
3 116.6909000 0.4550418
|
|
4 31.5716470 0.5330084
|
|
S 4
|
|
1 127.4405800 -0.0272646
|
|
2 29.7476670 -0.1424834
|
|
3 8.8346642 0.2597043
|
|
4 2.8173898 0.8525473
|
|
P 4
|
|
1 127.4405800 0.0291520
|
|
2 29.7476670 0.1779597
|
|
3 8.8346642 0.4836237
|
|
4 2.8173898 0.4942553
|
|
S 3
|
|
1 3.7291854 -0.2775315
|
|
2 1.4067702 -0.4576435
|
|
3 0.5481100 1.4316843
|
|
P 3
|
|
1 3.7291854 -0.0337509
|
|
2 1.4067702 0.1457110
|
|
3 0.5481100 0.8982887
|
|
S 1
|
|
1 0.1703809 1.0000000
|
|
P 1
|
|
1 0.1703809 1.0000000
|
|
|
|
CHLORINE
|
|
S 4
|
|
1 3910.3026000 0.0183794
|
|
2 589.5518000 0.1291401
|
|
3 132.5939200 0.4540448
|
|
4 35.9035420 0.5344394
|
|
S 4
|
|
1 147.7653500 -0.0267433
|
|
2 34.5060750 -0.1446911
|
|
3 10.2864710 0.2517035
|
|
4 3.3111473 0.8598203
|
|
P 4
|
|
1 147.7653500 0.0288645
|
|
2 34.5060750 0.1779647
|
|
3 10.2864710 0.4869998
|
|
4 3.3111473 0.4890184
|
|
S 3
|
|
1 4.2802849 -0.2703963
|
|
2 1.6410167 -0.3416297
|
|
3 0.6144785 1.3500245
|
|
P 3
|
|
1 4.2802849 -0.0367028
|
|
2 1.6410167 0.1918492
|
|
3 0.6144785 0.8643376
|
|
S 1
|
|
1 0.1956594 1.0000000
|
|
P 1
|
|
1 0.1956594 1.0000000
|
|
|
|
|