mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 07:33:49 +01:00
203 lines
6.8 KiB
Plaintext
203 lines
6.8 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
|
||
|
|
P 1
|
||
|
|
1 1.0000000 1.0000000
|
||
|
|
|
||
|
|
LITHIUM
|
||
|
|
S 7
|
||
|
|
1 921.3000000 0.0013670
|
||
|
|
2 138.7000000 0.0104250
|
||
|
|
3 31.9400000 0.0498590
|
||
|
|
4 9.3530000 0.1607010
|
||
|
|
5 3.1580000 0.3446040
|
||
|
|
6 1.1570000 0.4251970
|
||
|
|
7 0.4446000 0.1694680
|
||
|
|
S 2
|
||
|
|
1 0.4446000 -0.2223110
|
||
|
|
2 0.0766600 1.1164770
|
||
|
|
S 1
|
||
|
|
1 0.0286400 1.0000000
|
||
|
|
P 3
|
||
|
|
1 1.4880000 0.0387700
|
||
|
|
2 0.2667000 0.2362570
|
||
|
|
3 0.0720100 0.8304480
|
||
|
|
P 1
|
||
|
|
1 0.0237000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2000000 1.0000000
|
||
|
|
|
||
|
|
BERYLLIUM
|
||
|
|
S 7
|
||
|
|
1 1741.0000000 0.0013050
|
||
|
|
2 262.1000000 0.0099550
|
||
|
|
3 60.3300000 0.0480310
|
||
|
|
4 17.6200000 0.1585770
|
||
|
|
5 5.9330000 0.3513250
|
||
|
|
6 2.1850000 0.4270060
|
||
|
|
7 0.8590000 0.1604900
|
||
|
|
S 2
|
||
|
|
1 2.1850000 -0.1852940
|
||
|
|
2 0.1806000 1.0570140
|
||
|
|
S 1
|
||
|
|
1 0.0583500 1.0000000
|
||
|
|
P 4
|
||
|
|
1 6.7100000 0.0163780
|
||
|
|
2 1.4420000 0.0915530
|
||
|
|
3 0.4103000 0.3414690
|
||
|
|
4 0.1397000 0.6854280
|
||
|
|
P 1
|
||
|
|
1 0.0492200 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4000000 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 7
|
||
|
|
1 2788.0000000 0.0012880
|
||
|
|
2 419.0000000 0.0098350
|
||
|
|
3 96.4700000 0.0476480
|
||
|
|
4 28.0700000 0.1600690
|
||
|
|
5 9.3760000 0.3628940
|
||
|
|
6 3.4060000 0.4335820
|
||
|
|
7 1.3060000 0.1400820
|
||
|
|
S 2
|
||
|
|
1 3.4060000 -0.1793300
|
||
|
|
2 0.3245000 1.0625940
|
||
|
|
S 1
|
||
|
|
1 0.1022000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 11.3400000 0.0179880
|
||
|
|
2 2.4360000 0.1103430
|
||
|
|
3 0.6836000 0.3830720
|
||
|
|
4 0.2134000 0.6478950
|
||
|
|
P 1
|
||
|
|
1 0.0701100 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7000000 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
|
||
|
|
D 1
|
||
|
|
1 0.7500000 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
|
||
|
|
D 1
|
||
|
|
1 0.8000000 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
|
||
|
|
D 1
|
||
|
|
1 0.8500000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 7
|
||
|
|
1 9995.0000000 0.0011660
|
||
|
|
2 1506.0000000 0.0088760
|
||
|
|
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
|
||
|
|
D 1
|
||
|
|
1 0.9000000 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 7
|
||
|
|
1 12100.0000000 0.0012000
|
||
|
|
2 1821.0000000 0.0090920
|
||
|
|
3 432.8000000 0.0413050
|
||
|
|
4 132.5000000 0.1378670
|
||
|
|
5 43.7700000 0.3624330
|
||
|
|
6 14.9100000 0.4722470
|
||
|
|
7 5.1270000 0.1300350
|
||
|
|
S 2
|
||
|
|
1 14.9100000 -0.1408100
|
||
|
|
2 1.4910000 1.0533270
|
||
|
|
S 1
|
||
|
|
1 0.4468000 1.0000000
|
||
|
|
P 4
|
||
|
|
1 56.4500000 0.0208750
|
||
|
|
2 12.9200000 0.1300320
|
||
|
|
3 3.8650000 0.3956790
|
||
|
|
4 1.2030000 0.6214500
|
||
|
|
P 1
|
||
|
|
1 0.3444000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.9500000 1.0000000
|
||
|
|
|
||
|
|
|