mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:02:20 +01:00
516 lines
16 KiB
Plaintext
516 lines
16 KiB
Plaintext
HYDROGEN
|
|
S 3
|
|
1 33.6400000 0.0253740
|
|
2 5.0580000 0.1896840
|
|
3 1.1470000 0.8529330
|
|
S 1
|
|
1 0.3211000 1.0000000
|
|
S 1
|
|
1 0.1013000 1.0000000
|
|
P 1
|
|
1 1.0000000 1.0000000
|
|
|
|
BERYLLIUM
|
|
S 6
|
|
1 3630.0000000 0.0008390
|
|
2 532.3000000 0.0067350
|
|
3 117.8000000 0.0357260
|
|
4 32.6600000 0.1386350
|
|
5 10.4800000 0.3853990
|
|
6 3.6680000 0.5476880
|
|
S 2
|
|
1 3.6680000 0.2134060
|
|
2 1.3540000 0.8146920
|
|
S 1
|
|
1 0.3890000 1.0000000
|
|
S 1
|
|
1 0.1502000 1.0000000
|
|
S 1
|
|
1 0.0524100 1.0000000
|
|
P 3
|
|
1 3.2020000 0.0529120
|
|
2 0.6923000 0.2676590
|
|
3 0.2016000 0.7920850
|
|
P 1
|
|
1 0.1183000 1.0000000
|
|
P 1
|
|
1 0.0694000 1.0000000
|
|
D 1
|
|
1 0.3200000 1.0000000
|
|
|
|
BORON
|
|
S 6
|
|
1 6250.0000000 0.0007980
|
|
2 916.1000000 0.0064100
|
|
3 202.2000000 0.0342990
|
|
4 55.8300000 0.1354870
|
|
5 17.8600000 0.3885320
|
|
6 6.2530000 0.5477580
|
|
S 2
|
|
1 6.2530000 0.2326430
|
|
2 2.3120000 0.7972190
|
|
S 1
|
|
1 0.6824000 1.0000000
|
|
S 1
|
|
1 0.2604000 1.0000000
|
|
S 1
|
|
1 0.0894000 1.0000000
|
|
P 4
|
|
1 15.4600000 0.0168220
|
|
2 3.4830000 0.1008780
|
|
3 1.0660000 0.3368950
|
|
4 0.3928000 0.6723170
|
|
P 1
|
|
1 0.1503000 1.0000000
|
|
P 1
|
|
1 0.0572200 1.0000000
|
|
D 1
|
|
1 0.5000000 1.0000000
|
|
|
|
CARBON
|
|
S 6
|
|
1 9471.0000000 0.0007760
|
|
2 1398.0000000 0.0062180
|
|
3 307.5000000 0.0335750
|
|
4 84.5400000 0.1342780
|
|
5 26.9100000 0.3936680
|
|
6 9.4090000 0.5441690
|
|
S 2
|
|
1 9.4090000 0.2480750
|
|
2 3.5000000 0.7828440
|
|
S 1
|
|
1 1.0680000 1.0000000
|
|
S 1
|
|
1 0.4002000 1.0000000
|
|
S 1
|
|
1 0.1351000 1.0000000
|
|
P 4
|
|
1 25.3700000 0.0162950
|
|
2 5.7760000 0.1020980
|
|
3 1.7870000 0.3402280
|
|
4 0.6577000 0.6682690
|
|
P 1
|
|
1 0.2480000 1.0000000
|
|
P 1
|
|
1 0.0910600 1.0000000
|
|
D 1
|
|
1 0.7200000 1.0000000
|
|
|
|
NITROGEN
|
|
S 6
|
|
1 13520.0000000 0.0007600
|
|
2 1999.0000000 0.0060760
|
|
3 440.0000000 0.0328470
|
|
4 120.9000000 0.1323960
|
|
5 38.4700000 0.3932610
|
|
6 13.4600000 0.5463390
|
|
S 2
|
|
1 13.4600000 0.2520360
|
|
2 4.9930000 0.7793850
|
|
S 1
|
|
1 1.5690000 1.0000000
|
|
S 1
|
|
1 0.5800000 1.0000000
|
|
S 1
|
|
1 0.1923000 1.0000000
|
|
P 4
|
|
1 35.9100000 0.0169160
|
|
2 8.4800000 0.1022000
|
|
3 2.7060000 0.3381340
|
|
4 0.9921000 0.6692810
|
|
P 1
|
|
1 0.3727000 1.0000000
|
|
P 1
|
|
1 0.1346000 1.0000000
|
|
D 1
|
|
1 0.9800000 1.0000000
|
|
|
|
OXYGEN
|
|
S 6
|
|
1 18050.0000000 0.0007570
|
|
2 2660.0000000 0.0060660
|
|
3 585.7000000 0.0327820
|
|
4 160.9000000 0.1326090
|
|
5 51.1600000 0.3968390
|
|
6 17.9000000 0.5425720
|
|
S 2
|
|
1 17.9000000 0.2624900
|
|
2 6.6390000 0.7698280
|
|
S 1
|
|
1 2.0770000 1.0000000
|
|
S 1
|
|
1 0.7736000 1.0000000
|
|
S 1
|
|
1 0.2558000 1.0000000
|
|
P 4
|
|
1 49.8300000 0.0163580
|
|
2 11.4900000 0.1064530
|
|
3 3.6090000 0.3493020
|
|
4 1.3210000 0.6571830
|
|
P 1
|
|
1 0.4821000 1.0000000
|
|
P 1
|
|
1 0.1651000 1.0000000
|
|
D 1
|
|
1 1.2800000 1.0000000
|
|
|
|
FLUORINE
|
|
S 6
|
|
1 23340.0000000 0.0007570
|
|
2 3431.0000000 0.0060810
|
|
3 757.7000000 0.0326360
|
|
4 209.2000000 0.1317040
|
|
5 66.7300000 0.3962400
|
|
6 23.3700000 0.5436720
|
|
S 2
|
|
1 23.3700000 0.2648930
|
|
2 8.6240000 0.7679250
|
|
S 1
|
|
1 2.6920000 1.0000000
|
|
S 1
|
|
1 1.0090000 1.0000000
|
|
S 1
|
|
1 0.3312000 1.0000000
|
|
P 4
|
|
1 65.6600000 0.0160370
|
|
2 15.2200000 0.1056970
|
|
3 4.7880000 0.3502270
|
|
4 1.7320000 0.6581950
|
|
P 1
|
|
1 0.6206000 1.0000000
|
|
P 1
|
|
1 0.2070000 1.0000000
|
|
D 1
|
|
1 1.6200000 1.0000000
|
|
|
|
NEON
|
|
S 6
|
|
1 28660.0000000 0.0007670
|
|
2 4263.0000000 0.0060680
|
|
3 946.8000000 0.0324740
|
|
4 261.5000000 0.1314680
|
|
5 83.3400000 0.3977230
|
|
6 29.1700000 0.5424910
|
|
S 2
|
|
1 29.1700000 0.2690650
|
|
2 10.7600000 0.7641210
|
|
S 1
|
|
1 3.3430000 1.0000000
|
|
S 1
|
|
1 1.2410000 1.0000000
|
|
S 1
|
|
1 0.4063000 1.0000000
|
|
P 4
|
|
1 84.8400000 0.0155500
|
|
2 19.7100000 0.1030110
|
|
3 6.2190000 0.3492150
|
|
4 2.2110000 0.6628390
|
|
P 1
|
|
1 0.7853000 1.0000000
|
|
P 1
|
|
1 0.2566000 1.0000000
|
|
D 1
|
|
1 2.0000000 1.0000000
|
|
|
|
SODIUM
|
|
S 6
|
|
1 36166.4000000 0.0010320
|
|
2 5372.5800000 0.0080710
|
|
3 1213.2100000 0.0421290
|
|
4 339.6200000 0.1697890
|
|
5 109.5500000 0.5146210
|
|
6 38.7770000 0.3798170
|
|
S 3
|
|
1 38.7770000 0.3747620
|
|
2 14.5760000 0.5757690
|
|
3 5.2699000 0.1129330
|
|
S 1
|
|
1 1.8278000 1.0000000
|
|
S 1
|
|
1 0.6199000 1.0000000
|
|
S 1
|
|
1 0.0572000 1.0000000
|
|
S 1
|
|
1 0.0240000 1.0000000
|
|
P 4
|
|
1 144.6450000 0.0114850
|
|
2 33.9070000 0.0823830
|
|
3 10.6290000 0.3196580
|
|
4 3.8239000 0.7012950
|
|
P 2
|
|
1 1.4443000 0.6385060
|
|
2 0.5526000 0.4253650
|
|
P 1
|
|
1 0.1887000 1.0000000
|
|
P 1
|
|
1 0.0465000 1.0000000
|
|
P 1
|
|
1 0.0163000 1.0000000
|
|
D 1
|
|
1 0.1570000 1.0000000
|
|
|
|
MAGNESIUM
|
|
S 6
|
|
1 43866.5000000 0.0009180
|
|
2 6605.3700000 0.0070470
|
|
3 1513.2600000 0.0359410
|
|
4 432.3170000 0.1414610
|
|
5 142.1490000 0.4267640
|
|
6 51.3980000 0.4979750
|
|
S 3
|
|
1 51.3980000 0.2513550
|
|
2 19.9200000 0.6186710
|
|
3 8.0247000 0.1884170
|
|
S 1
|
|
1 2.5082000 1.0000000
|
|
S 1
|
|
1 0.8715000 1.0000000
|
|
S 1
|
|
1 0.1082000 1.0000000
|
|
S 1
|
|
1 0.0401000 1.0000000
|
|
P 4
|
|
1 193.8540000 0.0101880
|
|
2 45.4420000 0.0753600
|
|
3 14.1860000 0.3074190
|
|
4 5.0575000 0.7175750
|
|
P 2
|
|
1 1.8886000 0.6673390
|
|
2 0.7227000 0.3946490
|
|
P 1
|
|
1 0.2364000 1.0000000
|
|
P 1
|
|
1 0.0934000 1.0000000
|
|
P 1
|
|
1 0.0348000 1.0000000
|
|
D 1
|
|
1 0.2340000 1.0000000
|
|
|
|
ALUMINUM
|
|
S 6
|
|
1 54866.4900000 0.0008390
|
|
2 8211.7700000 0.0065270
|
|
3 1866.1800000 0.0336660
|
|
4 531.1290000 0.1329020
|
|
5 175.1180000 0.4012660
|
|
6 64.0055000 0.5313380
|
|
S 3
|
|
1 64.0055000 0.2023050
|
|
2 25.2925000 0.6247900
|
|
3 10.5349000 0.2274390
|
|
S 1
|
|
1 3.2067000 1.0000000
|
|
S 1
|
|
1 1.1526000 1.0000000
|
|
S 1
|
|
1 0.1767000 1.0000000
|
|
S 1
|
|
1 0.0652000 1.0000000
|
|
P 4
|
|
1 259.2840000 0.0094480
|
|
2 61.0769000 0.0709740
|
|
3 19.3032000 0.2956360
|
|
4 7.0109000 0.7282190
|
|
P 2
|
|
1 2.6739000 0.6444670
|
|
2 1.0366000 0.4174130
|
|
P 1
|
|
1 0.3168000 1.0000000
|
|
P 1
|
|
1 0.1143000 1.0000000
|
|
P 1
|
|
1 0.0414000 1.0000000
|
|
D 1
|
|
1 0.3110000 1.0000000
|
|
|
|
SILICON
|
|
S 6
|
|
1 69379.2300000 0.0007570
|
|
2 10354.9400000 0.0059320
|
|
3 2333.8800000 0.0310880
|
|
4 657.1400000 0.1249670
|
|
5 214.3000000 0.3868970
|
|
6 77.6290000 0.5548880
|
|
S 3
|
|
1 77.6290000 0.1778810
|
|
2 30.6310000 0.6277650
|
|
3 12.8010000 0.2476230
|
|
S 1
|
|
1 3.9269000 1.0000000
|
|
S 1
|
|
1 1.4523000 1.0000000
|
|
S 1
|
|
1 0.2562000 1.0000000
|
|
S 1
|
|
1 0.0943000 1.0000000
|
|
P 4
|
|
1 335.4800000 0.0088660
|
|
2 78.9000000 0.0682990
|
|
3 24.9880000 0.2909580
|
|
4 9.2197000 0.7321160
|
|
P 2
|
|
1 3.6211000 0.6198790
|
|
2 1.4513000 0.4391480
|
|
P 1
|
|
1 0.5050000 1.0000000
|
|
P 1
|
|
1 0.1863000 1.0000000
|
|
P 1
|
|
1 0.0654000 1.0000000
|
|
D 1
|
|
1 0.3880000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 6
|
|
1 77492.4300000 0.0007870
|
|
2 11605.7900000 0.0061070
|
|
3 2645.9600000 0.0313730
|
|
4 754.9800000 0.1242390
|
|
5 248.7500000 0.3808930
|
|
6 91.1570000 0.5598120
|
|
S 3
|
|
1 91.1570000 0.1639860
|
|
2 36.2260000 0.6259500
|
|
3 15.2110000 0.2621960
|
|
S 1
|
|
1 4.7138000 1.0000000
|
|
S 1
|
|
1 1.7827000 1.0000000
|
|
S 1
|
|
1 0.3425000 1.0000000
|
|
S 1
|
|
1 0.1246000 1.0000000
|
|
P 5
|
|
1 384.8400000 0.0032400
|
|
2 90.5520000 0.0249250
|
|
3 28.8060000 0.1056970
|
|
4 10.6880000 0.2632290
|
|
5 4.2521000 0.7190530
|
|
P 2
|
|
1 4.2521000 -1.6127390
|
|
2 1.7405000 1.2050830
|
|
P 1
|
|
1 0.5979000 1.0000000
|
|
P 1
|
|
1 0.2292000 1.0000000
|
|
P 1
|
|
1 0.0838000 1.0000000
|
|
D 1
|
|
1 0.4650000 1.0000000
|
|
|
|
SULFUR
|
|
S 6
|
|
1 93413.4000000 0.0007420
|
|
2 13961.7000000 0.0057900
|
|
3 3169.9000000 0.0299450
|
|
4 902.4600000 0.1189710
|
|
5 297.1600000 0.3682730
|
|
6 108.7020000 0.5775070
|
|
S 3
|
|
1 108.7020000 0.1429430
|
|
2 43.1550000 0.6246060
|
|
3 18.1080000 0.2834380
|
|
S 1
|
|
1 5.5705000 1.0000000
|
|
S 1
|
|
1 2.1427000 1.0000000
|
|
S 1
|
|
1 0.4340000 1.0000000
|
|
S 1
|
|
1 0.1570000 1.0000000
|
|
P 5
|
|
1 495.0400000 0.0027200
|
|
2 117.2200000 0.0210900
|
|
3 37.5070000 0.0923690
|
|
4 13.9100000 0.2467810
|
|
5 5.5045000 0.7438400
|
|
P 2
|
|
1 5.5045000 -1.6087190
|
|
2 2.2433000 1.2232550
|
|
P 1
|
|
1 0.7762000 1.0000000
|
|
P 1
|
|
1 0.2919000 1.0000000
|
|
P 1
|
|
1 0.1029000 1.0000000
|
|
D 1
|
|
1 0.5420000 1.0000000
|
|
|
|
CHLORINE
|
|
S 6
|
|
1 105818.8000000 0.0007430
|
|
2 15872.0000000 0.0057530
|
|
3 3619.7000000 0.0296760
|
|
4 1030.8000000 0.1180100
|
|
5 339.9100000 0.3652300
|
|
6 124.5380000 0.5812210
|
|
S 3
|
|
1 124.5380000 0.1375480
|
|
2 49.5140000 0.6228810
|
|
3 20.8060000 0.2901430
|
|
S 1
|
|
1 6.4648000 1.0000000
|
|
S 1
|
|
1 2.5254000 1.0000000
|
|
S 1
|
|
1 0.5378000 1.0000000
|
|
S 1
|
|
1 0.1935000 1.0000000
|
|
P 5
|
|
1 589.7800000 0.0027600
|
|
2 139.8500000 0.0215360
|
|
3 44.7950000 0.0959160
|
|
4 16.6120000 0.2623150
|
|
5 6.5995000 0.7268110
|
|
P 2
|
|
1 6.5995000 -1.5642940
|
|
2 2.7141000 1.4957780
|
|
P 1
|
|
1 0.9528000 1.0000000
|
|
P 1
|
|
1 0.3580000 1.0000000
|
|
P 1
|
|
1 0.1250000 1.0000000
|
|
D 1
|
|
1 0.6190000 1.0000000
|
|
|
|
ARGON
|
|
S 6
|
|
1 118022.4000000 0.0007470
|
|
2 17683.5000000 0.0057900
|
|
3 4027.8000000 0.0299190
|
|
4 1145.4000000 0.1192060
|
|
5 377.1600000 0.3690280
|
|
6 138.1600000 0.5764590
|
|
S 3
|
|
1 138.1600000 0.1439270
|
|
2 54.9890000 0.6229380
|
|
3 23.1710000 0.2839640
|
|
S 1
|
|
1 7.3779000 1.0000000
|
|
S 1
|
|
1 2.9237000 1.0000000
|
|
S 1
|
|
1 0.6504000 1.0000000
|
|
S 1
|
|
1 0.2328000 1.0000000
|
|
P 5
|
|
1 663.0600000 0.0030820
|
|
2 157.0900000 0.0241650
|
|
3 50.2310000 0.1082230
|
|
4 18.6350000 0.2941920
|
|
5 7.4465000 0.6878620
|
|
P 2
|
|
1 7.4465000 -1.2144820
|
|
2 3.0957000 1.6323700
|
|
P 1
|
|
1 1.1065000 1.0000000
|
|
P 1
|
|
1 0.4156000 1.0000000
|
|
P 1
|
|
1 0.1454000 1.0000000
|
|
D 1
|
|
1 0.6960000 1.0000000
|
|
|
|
|