mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
503 lines
16 KiB
Plaintext
503 lines
16 KiB
Plaintext
|
HYDROGEN
|
||
|
|
S 3
|
||
|
|
1 82.6400000 0.0020060
|
||
|
|
2 12.4100000 0.0153430
|
||
|
|
3 2.8240000 0.0755790
|
||
|
|
S 1
|
||
|
|
1 0.7977000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2581000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0898900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0236300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0062100 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.2920000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8380000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2920000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0848000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0246000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.0620000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6620000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1900000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0545000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.3970000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3600000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0928000 1.0000000
|
||
|
|
|
||
|
|
HELIUM
|
||
|
|
S 4
|
||
|
|
1 528.5000000 0.0009400
|
||
|
|
2 79.3100000 0.0072140
|
||
|
|
3 18.0500000 0.0359750
|
||
|
|
4 5.0850000 0.1277820
|
||
|
|
S 1
|
||
|
|
1 1.6090000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5363000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1833000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0481900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0127000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 5.9940000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.7450000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5600000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1626000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0472000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.2990000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.2230000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3510000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1010000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.6800000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6906000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1780000 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 9
|
||
|
|
1 23870.0000000 0.0000880
|
||
|
|
2 3575.0000000 0.0006870
|
||
|
|
3 812.8000000 0.0036000
|
||
|
|
4 229.7000000 0.0149490
|
||
|
|
5 74.6900000 0.0514350
|
||
|
|
6 26.8100000 0.1433020
|
||
|
|
7 10.3200000 0.3009350
|
||
|
|
8 4.1780000 0.4035260
|
||
|
|
9 1.7270000 0.2253400
|
||
|
|
S 9
|
||
|
|
1 23870.0000000 -0.0000180
|
||
|
|
2 3575.0000000 -0.0001390
|
||
|
|
3 812.8000000 -0.0007250
|
||
|
|
4 229.7000000 -0.0030630
|
||
|
|
5 74.6900000 -0.0105810
|
||
|
|
6 26.8100000 -0.0313650
|
||
|
|
7 10.3200000 -0.0710120
|
||
|
|
8 4.1780000 -0.1321030
|
||
|
|
9 1.7270000 -0.1230720
|
||
|
|
S 1
|
||
|
|
1 0.4704000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1896000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0739400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0272100 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0100000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 22.2600000 0.0050950
|
||
|
|
2 5.0580000 0.0332060
|
||
|
|
3 1.4870000 0.1323140
|
||
|
|
P 1
|
||
|
|
1 0.5071000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1812000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0646300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0187800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0054600 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1100000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4020000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1450000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0466000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0150000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8820000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3110000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1130000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0411000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6730000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2730000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1110000 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 9
|
||
|
|
1 33980.0000000 0.0000910
|
||
|
|
2 5089.0000000 0.0007040
|
||
|
|
3 1157.0000000 0.0036930
|
||
|
|
4 326.6000000 0.0153600
|
||
|
|
5 106.1000000 0.0529290
|
||
|
|
6 38.1100000 0.1470430
|
||
|
|
7 14.7500000 0.3056310
|
||
|
|
8 6.0350000 0.3993450
|
||
|
|
9 2.5300000 0.2170510
|
||
|
|
S 9
|
||
|
|
1 33980.0000000 -0.0000190
|
||
|
|
2 5089.0000000 -0.0001510
|
||
|
|
3 1157.0000000 -0.0007850
|
||
|
|
4 326.6000000 -0.0033240
|
||
|
|
5 106.1000000 -0.0115120
|
||
|
|
6 38.1100000 -0.0341600
|
||
|
|
7 14.7500000 -0.0771730
|
||
|
|
8 6.0350000 -0.1414930
|
||
|
|
9 2.5300000 -0.1180190
|
||
|
|
S 1
|
||
|
|
1 0.7355000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2905000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1111000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0414500 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0155000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 34.5100000 0.0053780
|
||
|
|
2 7.9150000 0.0361320
|
||
|
|
3 2.3680000 0.1424930
|
||
|
|
P 1
|
||
|
|
1 0.8132000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2890000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1007000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0321800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0103000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.8480000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6490000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2280000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0766000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0257000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.4190000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4850000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1870000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0721000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.0110000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.4240000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1780000 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 9
|
||
|
|
1 45840.0000000 0.0000920
|
||
|
|
2 6868.0000000 0.0007170
|
||
|
|
3 1563.0000000 0.0037490
|
||
|
|
4 442.4000000 0.0155320
|
||
|
|
5 144.3000000 0.0531460
|
||
|
|
6 52.1800000 0.1467870
|
||
|
|
7 20.3400000 0.3046630
|
||
|
|
8 8.3810000 0.3976840
|
||
|
|
9 3.5290000 0.2176410
|
||
|
|
S 9
|
||
|
|
1 45840.0000000 -0.0000200
|
||
|
|
2 6868.0000000 -0.0001590
|
||
|
|
3 1563.0000000 -0.0008240
|
||
|
|
4 442.4000000 -0.0034780
|
||
|
|
5 144.3000000 -0.0119660
|
||
|
|
6 52.1800000 -0.0353880
|
||
|
|
7 20.3400000 -0.0800770
|
||
|
|
8 8.3810000 -0.1467220
|
||
|
|
9 3.5290000 -0.1163600
|
||
|
|
S 1
|
||
|
|
1 1.0540000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4118000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1552000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0546400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0192000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 49.3300000 0.0055330
|
||
|
|
2 11.3700000 0.0379620
|
||
|
|
3 3.4350000 0.1490280
|
||
|
|
P 1
|
||
|
|
1 1.1820000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4173000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1428000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0440200 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0136000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.8370000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.9680000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3350000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1110000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0368000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.0270000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6850000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2450000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0876000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.4270000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.5590000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2190000 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 9
|
||
|
|
1 61420.0000000 0.0000900
|
||
|
|
2 9199.0000000 0.0006980
|
||
|
|
3 2091.0000000 0.0036640
|
||
|
|
4 590.9000000 0.0152180
|
||
|
|
5 192.3000000 0.0524230
|
||
|
|
6 69.3200000 0.1459210
|
||
|
|
7 26.9700000 0.3052580
|
||
|
|
8 11.1000000 0.3985080
|
||
|
|
9 4.6820000 0.2169800
|
||
|
|
S 9
|
||
|
|
1 61420.0000000 -0.0000200
|
||
|
|
2 9199.0000000 -0.0001590
|
||
|
|
3 2091.0000000 -0.0008290
|
||
|
|
4 590.9000000 -0.0035080
|
||
|
|
5 192.3000000 -0.0121560
|
||
|
|
6 69.3200000 -0.0362610
|
||
|
|
7 26.9700000 -0.0829920
|
||
|
|
8 11.1000000 -0.1520900
|
||
|
|
9 4.6820000 -0.1153310
|
||
|
|
S 1
|
||
|
|
1 1.4280000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5547000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2067000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0695900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0234000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 63.4200000 0.0060440
|
||
|
|
2 14.6600000 0.0417990
|
||
|
|
3 4.4590000 0.1611430
|
||
|
|
P 1
|
||
|
|
1 1.5310000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.5302000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1750000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0534800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0163000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.7750000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.3000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4440000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1540000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0534000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.6660000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8590000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3240000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1220000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.8460000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.7140000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2760000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 9
|
||
|
|
1 74530.0000000 0.0000950
|
||
|
|
2 11170.0000000 0.0007380
|
||
|
|
3 2543.0000000 0.0038580
|
||
|
|
4 721.0000000 0.0159260
|
||
|
|
5 235.9000000 0.0542890
|
||
|
|
6 85.6000000 0.1495130
|
||
|
|
7 33.5500000 0.3082520
|
||
|
|
8 13.9300000 0.3948530
|
||
|
|
9 5.9150000 0.2110310
|
||
|
|
S 9
|
||
|
|
1 74530.0000000 -0.0000220
|
||
|
|
2 11170.0000000 -0.0001720
|
||
|
|
3 2543.0000000 -0.0008910
|
||
|
|
4 721.0000000 -0.0037480
|
||
|
|
5 235.9000000 -0.0128620
|
||
|
|
6 85.6000000 -0.0380610
|
||
|
|
7 33.5500000 -0.0862390
|
||
|
|
8 13.9300000 -0.1558650
|
||
|
|
9 5.9150000 -0.1109140
|
||
|
|
S 1
|
||
|
|
1 1.8430000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.7124000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2637000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0859400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0280000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 80.3900000 0.0063470
|
||
|
|
2 18.6300000 0.0442040
|
||
|
|
3 5.6940000 0.1685140
|
||
|
|
P 1
|
||
|
|
1 1.9530000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6702000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2166000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0656800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0199000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.0140000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.7250000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5860000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2070000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0731000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 3.5620000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.1480000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4600000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1840000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.3760000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.9240000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3590000 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 9
|
||
|
|
1 99920.0000000 0.0000860
|
||
|
|
2 14960.0000000 0.0006690
|
||
|
|
3 3399.0000000 0.0035180
|
||
|
|
4 958.9000000 0.0146670
|
||
|
|
5 311.2000000 0.0509620
|
||
|
|
6 111.7000000 0.1437440
|
||
|
|
7 43.3200000 0.3045620
|
||
|
|
8 17.8000000 0.4001050
|
||
|
|
9 7.5030000 0.2186440
|
||
|
|
S 9
|
||
|
|
1 99920.0000000 -0.0000200
|
||
|
|
2 14960.0000000 -0.0001580
|
||
|
|
3 3399.0000000 -0.0008240
|
||
|
|
4 958.9000000 -0.0035000
|
||
|
|
5 311.2000000 -0.0122330
|
||
|
|
6 111.7000000 -0.0370170
|
||
|
|
7 43.3200000 -0.0861130
|
||
|
|
8 17.8000000 -0.1583810
|
||
|
|
9 7.5030000 -0.1142880
|
||
|
|
S 1
|
||
|
|
1 2.3370000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.9001000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3301000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1054000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0337000 1.0000000
|
||
|
|
P 3
|
||
|
|
1 99.6800000 0.0065660
|
||
|
|
2 23.1500000 0.0459790
|
||
|
|
3 7.1080000 0.1734190
|
||
|
|
P 1
|
||
|
|
1 2.4410000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.8339000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2662000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0817800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0251000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 6.4710000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.2130000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.7470000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2730000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0998000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.6570000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.5240000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6890000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3110000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.9830000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.2240000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.5020000 1.0000000
|
||
|
|
|
||
|
|
|