mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-13 00:43:39 +01:00
171 lines
5.1 KiB
Plaintext
171 lines
5.1 KiB
Plaintext
HYDROGEN
|
|
S 3
|
|
1 127.9500000 0.0107360
|
|
2 19.2406000 0.1195440
|
|
3 2.8992000 0.9264160
|
|
S 1
|
|
1 0.6534000 1.0000000
|
|
S 1
|
|
1 0.1776000 1.0000000
|
|
S 1
|
|
1 0.0483000 1.0000000
|
|
P 1
|
|
1 1.0000000 1.0000000
|
|
|
|
BORON
|
|
S 5
|
|
1 2788.4100000 0.0021220
|
|
2 419.0390000 0.0161710
|
|
3 96.4683000 0.0783560
|
|
4 28.0694000 0.2632500
|
|
5 9.3760000 0.5967290
|
|
S 1
|
|
1 1.3057000 1.0000000
|
|
S 1
|
|
1 3.4062000 1.0000000
|
|
S 1
|
|
1 0.3245000 1.0000000
|
|
S 1
|
|
1 0.1022000 1.0000000
|
|
S 1
|
|
1 0.0330000 1.0000000
|
|
P 4
|
|
1 11.3413000 0.0179870
|
|
2 2.4360000 0.1103390
|
|
3 0.6836000 0.3831110
|
|
4 0.2134000 0.6478600
|
|
P 1
|
|
1 0.0701000 1.0000000
|
|
P 1
|
|
1 0.0226000 1.0000000
|
|
D 1
|
|
1 0.1600000 1.0000000
|
|
D 1
|
|
1 0.6400000 1.0000000
|
|
|
|
CARBON
|
|
S 5
|
|
1 4232.6100000 0.0020290
|
|
2 634.8820000 0.0155350
|
|
3 146.0970000 0.0754110
|
|
4 42.4974000 0.2571210
|
|
5 14.1892000 0.5965550
|
|
S 1
|
|
1 1.9666000 1.0000000
|
|
S 1
|
|
1 5.1477000 1.0000000
|
|
S 1
|
|
1 0.4962000 1.0000000
|
|
S 1
|
|
1 0.1533000 1.0000000
|
|
S 1
|
|
1 0.0479000 1.0000000
|
|
P 4
|
|
1 18.1557000 0.0185340
|
|
2 3.9864000 0.1154420
|
|
3 1.1429000 0.3862060
|
|
4 0.3594000 0.6400890
|
|
P 1
|
|
1 0.1146000 1.0000000
|
|
P 1
|
|
1 0.0358000 1.0000000
|
|
D 1
|
|
1 0.2800000 1.0000000
|
|
D 1
|
|
1 1.1200000 1.0000000
|
|
|
|
NITROGEN
|
|
S 5
|
|
1 5909.4400000 0.0020040
|
|
2 887.4510000 0.0153100
|
|
3 204.7490000 0.0742930
|
|
4 59.8376000 0.2533640
|
|
5 19.9981000 0.6005760
|
|
S 1
|
|
1 2.6860000 1.0000000
|
|
S 1
|
|
1 7.1927000 1.0000000
|
|
S 1
|
|
1 0.7000000 1.0000000
|
|
S 1
|
|
1 0.2133000 1.0000000
|
|
S 1
|
|
1 0.0667000 1.0000000
|
|
P 4
|
|
1 26.7860000 0.0182570
|
|
2 5.9564000 0.1164070
|
|
3 1.7074000 0.3901110
|
|
4 0.5314000 0.6372210
|
|
P 1
|
|
1 0.1654000 1.0000000
|
|
P 1
|
|
1 0.0517000 1.0000000
|
|
D 1
|
|
1 0.3700000 1.0000000
|
|
D 1
|
|
1 1.4800000 1.0000000
|
|
|
|
OXYGEN
|
|
S 5
|
|
1 7816.5400000 0.0020310
|
|
2 1175.8200000 0.0154360
|
|
3 273.1880000 0.0737710
|
|
4 81.1696000 0.2476060
|
|
5 27.1836000 0.6118320
|
|
S 1
|
|
1 3.4136000 1.0000000
|
|
S 1
|
|
1 9.5322000 1.0000000
|
|
S 1
|
|
1 0.9398000 1.0000000
|
|
S 1
|
|
1 0.2846000 1.0000000
|
|
S 1
|
|
1 0.0862000 1.0000000
|
|
P 4
|
|
1 35.1832000 0.0195800
|
|
2 7.9040000 0.1241890
|
|
3 2.3051000 0.3947270
|
|
4 0.7171000 0.6273750
|
|
P 1
|
|
1 0.2137000 1.0000000
|
|
P 1
|
|
1 0.0648000 1.0000000
|
|
D 1
|
|
1 0.5500000 1.0000000
|
|
D 1
|
|
1 2.2000000 1.0000000
|
|
|
|
FLUORINE
|
|
S 5
|
|
1 9994.7900000 0.0020170
|
|
2 1506.0300000 0.0152950
|
|
3 350.2690000 0.0731100
|
|
4 104.0530000 0.2464200
|
|
5 34.8432000 0.6125930
|
|
S 1
|
|
1 4.3688000 1.0000000
|
|
S 1
|
|
1 12.2164000 1.0000000
|
|
S 1
|
|
1 1.2078000 1.0000000
|
|
S 1
|
|
1 0.3634000 1.0000000
|
|
S 1
|
|
1 0.1101000 1.0000000
|
|
P 4
|
|
1 44.3555000 0.0208680
|
|
2 10.0820000 0.1300920
|
|
3 2.9959000 0.3962190
|
|
4 0.9383000 0.6203680
|
|
P 1
|
|
1 0.2733000 1.0000000
|
|
P 1
|
|
1 0.0828000 1.0000000
|
|
D 1
|
|
1 0.6650000 1.0000000
|
|
D 1
|
|
1 2.6600000 1.0000000
|
|
|
|
|