mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
342 lines
9.8 KiB
Plaintext
342 lines
9.8 KiB
Plaintext
HYDROGEN
|
|
S 3
|
|
1 19.2384000 0.0328280
|
|
2 2.8987000 0.2312040
|
|
3 0.6535000 0.8172260
|
|
S 1
|
|
1 0.1776000 1.0000000
|
|
S 1
|
|
1 0.0498000 1.0000000
|
|
P 1
|
|
1 0.3560000 1.0000000
|
|
|
|
CARBON
|
|
S 7
|
|
1 4233.0000000 0.0012200
|
|
2 634.9000000 0.0093420
|
|
3 146.1000000 0.0454520
|
|
4 42.5000000 0.1546570
|
|
5 14.1900000 0.3588660
|
|
6 5.1480000 0.4386320
|
|
7 1.9670000 0.1459180
|
|
S 2
|
|
1 5.1480000 -0.1683670
|
|
2 0.4962000 1.0600910
|
|
S 1
|
|
1 0.1533000 1.0000000
|
|
P 4
|
|
1 18.1600000 0.0185390
|
|
2 3.9860000 0.1154360
|
|
3 1.1430000 0.3861880
|
|
4 0.3594000 0.6401140
|
|
P 1
|
|
1 0.1146000 1.0000000
|
|
P 1
|
|
1 0.0311000 1.0000000
|
|
D 1
|
|
1 0.5870000 1.0000000
|
|
|
|
NITROGEN
|
|
S 7
|
|
1 5909.0000000 0.0011900
|
|
2 887.5000000 0.0090990
|
|
3 204.7000000 0.0441450
|
|
4 59.8400000 0.1504640
|
|
5 20.0000000 0.3567410
|
|
6 7.1930000 0.4465330
|
|
7 2.6860000 0.1456030
|
|
S 2
|
|
1 7.1930000 -0.1604050
|
|
2 0.7000000 1.0582150
|
|
S 1
|
|
1 0.2133000 1.0000000
|
|
P 4
|
|
1 26.7900000 0.0182540
|
|
2 5.9560000 0.1164610
|
|
3 1.7070000 0.3901780
|
|
4 0.5314000 0.6371020
|
|
P 1
|
|
1 0.1654000 1.0000000
|
|
P 1
|
|
1 0.0533000 1.0000000
|
|
D 1
|
|
1 0.7360000 1.0000000
|
|
|
|
OXYGEN
|
|
S 7
|
|
1 7817.0000000 0.0011760
|
|
2 1176.0000000 0.0089680
|
|
3 273.2000000 0.0428680
|
|
4 81.1700000 0.1439300
|
|
5 27.1800000 0.3556300
|
|
6 9.5320000 0.4612480
|
|
7 3.4140000 0.1402060
|
|
S 2
|
|
1 9.5320000 -0.1541530
|
|
2 0.9398000 1.0569140
|
|
S 1
|
|
1 0.2846000 1.0000000
|
|
P 4
|
|
1 35.1800000 0.0195800
|
|
2 7.9040000 0.1242000
|
|
3 2.3050000 0.3947140
|
|
4 0.7171000 0.6273760
|
|
P 1
|
|
1 0.2137000 1.0000000
|
|
P 1
|
|
1 0.0673000 1.0000000
|
|
D 1
|
|
1 0.9610000 1.0000000
|
|
|
|
FLUORINE
|
|
S 7
|
|
1 9995.0000000 0.0011600
|
|
2 1506.0000000 0.0088700
|
|
3 350.3000000 0.0423800
|
|
4 104.1000000 0.1429290
|
|
5 34.8400000 0.3553720
|
|
6 12.2200000 0.4620850
|
|
7 4.3690000 0.1408480
|
|
S 2
|
|
1 12.2200000 -0.1484520
|
|
2 1.2080000 1.0552700
|
|
S 1
|
|
1 0.3634000 1.0000000
|
|
P 4
|
|
1 44.3600000 0.0208760
|
|
2 10.0800000 0.1301070
|
|
3 2.9960000 0.3961660
|
|
4 0.9383000 0.6204040
|
|
P 1
|
|
1 0.2733000 1.0000000
|
|
P 1
|
|
1 0.0737000 1.0000000
|
|
D 1
|
|
1 1.5770000 1.0000000
|
|
|
|
SILICON
|
|
S 2
|
|
1 1.2220000 -0.5707339
|
|
2 0.2595000 1.2823826
|
|
S 1
|
|
1 0.0931000 1.0000000
|
|
P 2
|
|
1 2.5800000 -0.0777250
|
|
2 0.2984000 1.0197870
|
|
P 1
|
|
1 0.0885000 1.0000000
|
|
P 1
|
|
1 0.0237000 1.0000000
|
|
D 1
|
|
1 0.2960000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 2
|
|
1 1.5160000 -0.5862089
|
|
2 0.3369000 1.2994376
|
|
S 1
|
|
1 0.1211000 1.0000000
|
|
P 2
|
|
1 3.7050000 -0.0691472
|
|
2 0.3934000 1.0161988
|
|
P 1
|
|
1 0.1190000 1.0000000
|
|
P 1
|
|
1 0.0298000 1.0000000
|
|
D 1
|
|
1 0.3640000 1.0000000
|
|
|
|
SULFUR
|
|
S 2
|
|
1 1.8500000 -0.5324335
|
|
2 0.4035000 1.2763801
|
|
S 1
|
|
1 0.1438000 1.0000000
|
|
P 2
|
|
1 4.9450000 -0.0608116
|
|
2 0.4870000 1.0132686
|
|
P 1
|
|
1 0.1379000 1.0000000
|
|
P 1
|
|
1 0.0347000 1.0000000
|
|
D 1
|
|
1 0.4960000 1.0000000
|
|
|
|
CHLORINE
|
|
S 2
|
|
1 2.2310000 -0.4900589
|
|
2 0.4720000 1.2542684
|
|
S 1
|
|
1 0.1631000 1.0000000
|
|
P 2
|
|
1 6.2960000 -0.0635641
|
|
2 0.6333000 1.0141355
|
|
P 1
|
|
1 0.1819000 1.0000000
|
|
P 1
|
|
1 0.0467000 1.0000000
|
|
D 1
|
|
1 0.6480000 1.0000000
|
|
|
|
GERMANIUM
|
|
S 2
|
|
1 0.8935000 -2.1756591
|
|
2 0.4424000 2.4493467
|
|
S 1
|
|
1 0.1162000 1.0000000
|
|
P 2
|
|
1 1.8770000 -0.1006779
|
|
2 0.2623000 1.0306256
|
|
P 1
|
|
1 0.0798000 1.0000000
|
|
P 1
|
|
1 0.0209000 1.0000000
|
|
D 1
|
|
1 0.2460000 1.0000000
|
|
|
|
ARSENIC
|
|
S 2
|
|
1 0.9635000 -2.6709549
|
|
2 0.5427000 2.9387892
|
|
S 1
|
|
1 0.1407000 1.0000000
|
|
P 2
|
|
1 2.0840000 -0.1137100
|
|
2 0.3224000 1.0380266
|
|
P 1
|
|
1 0.1020000 1.0000000
|
|
P 1
|
|
1 0.0263000 1.0000000
|
|
D 1
|
|
1 0.2860000 1.0000000
|
|
|
|
SELENIUM
|
|
S 2
|
|
1 1.0330000 -3.3224095
|
|
2 0.6521000 3.6003462
|
|
S 1
|
|
1 0.1660000 1.0000000
|
|
P 2
|
|
1 2.3660000 -0.1185522
|
|
2 0.3833000 1.0414320
|
|
P 1
|
|
1 0.1186000 1.0000000
|
|
P 1
|
|
1 0.0328000 1.0000000
|
|
D 1
|
|
1 0.3630000 1.0000000
|
|
|
|
BROMINE
|
|
S 2
|
|
1 1.1590000 -3.0378769
|
|
2 0.7107000 3.3703735
|
|
S 1
|
|
1 0.1905000 1.0000000
|
|
P 2
|
|
1 2.6910000 -0.1189800
|
|
2 0.4446000 1.0424471
|
|
P 1
|
|
1 0.1377000 1.0000000
|
|
P 1
|
|
1 0.0376000 1.0000000
|
|
D 1
|
|
1 0.4340000 1.0000000
|
|
|
|
TIN
|
|
S 2
|
|
1 0.5418000 -4.2089644
|
|
2 0.3784000 4.5198368
|
|
S 1
|
|
1 0.0926000 1.0000000
|
|
P 2
|
|
1 1.0470000 -0.1417678
|
|
2 0.1932000 1.0554488
|
|
P 1
|
|
1 0.0630000 1.0000000
|
|
P 1
|
|
1 0.0174000 1.0000000
|
|
D 1
|
|
1 0.1860000 1.0000000
|
|
|
|
ANTIMONY
|
|
S 2
|
|
1 0.5863000 -4.7537662
|
|
2 0.4293000 5.1096593
|
|
S 1
|
|
1 0.1078000 1.0000000
|
|
P 2
|
|
1 1.1110000 -0.1811707
|
|
2 0.2365000 1.0791649
|
|
P 1
|
|
1 0.0800000 1.0000000
|
|
P 1
|
|
1 0.0220000 1.0000000
|
|
D 1
|
|
1 0.2070000 1.0000000
|
|
|
|
TELLURIUM
|
|
S 2
|
|
1 0.6938000 -2.4115013
|
|
2 0.4038000 2.9179976
|
|
S 1
|
|
1 0.1165000 1.0000000
|
|
P 2
|
|
1 1.2310000 -0.1923340
|
|
2 0.2756000 1.0876382
|
|
P 1
|
|
1 0.0911000 1.0000000
|
|
P 1
|
|
1 0.0274000 1.0000000
|
|
D 1
|
|
1 0.2500000 1.0000000
|
|
|
|
IODINE
|
|
S 2
|
|
1 0.7242000 -2.9731048
|
|
2 0.4653000 3.4827643
|
|
S 1
|
|
1 0.1336000 1.0000000
|
|
P 2
|
|
1 1.2900000 -0.2092377
|
|
2 0.3180000 1.1035347
|
|
P 1
|
|
1 0.1053000 1.0000000
|
|
P 1
|
|
1 0.0308000 1.0000000
|
|
D 1
|
|
1 0.2940000 1.0000000
|
|
|
|
LEAD
|
|
S 2
|
|
1 0.5135000 -4.3675036
|
|
2 0.3756000 4.8504656
|
|
S 1
|
|
1 0.0944000 1.0000000
|
|
P 2
|
|
1 0.8748000 -0.1793128
|
|
2 0.1843000 1.0776505
|
|
P 1
|
|
1 0.0598000 1.0000000
|
|
P 1
|
|
1 0.0168000 1.0000000
|
|
D 1
|
|
1 0.1790000 1.0000000
|
|
|
|
BISMUTH
|
|
S 2
|
|
1 0.5744000 -3.2278875
|
|
2 0.3851000 3.7637689
|
|
S 1
|
|
1 0.1050000 1.0000000
|
|
P 2
|
|
1 0.9105000 -0.2164189
|
|
2 0.2194000 1.1041867
|
|
P 1
|
|
1 0.0745000 1.0000000
|
|
P 1
|
|
1 0.0204000 1.0000000
|
|
D 1
|
|
1 0.1920000 1.0000000
|
|
|
|
|