mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
271 lines
8.6 KiB
Plaintext
271 lines
8.6 KiB
Plaintext
HYDROGEN
|
|
S 2
|
|
1 4.5018000 0.0704520
|
|
2 0.6814440 0.4078260
|
|
S 1
|
|
1 0.1513980 1.0000000
|
|
|
|
CARBON
|
|
S 3
|
|
1 153.1722600 0.0707400
|
|
2 23.0730300 0.3953800
|
|
3 4.9232900 0.6633110
|
|
S 2
|
|
1 5.7255700 -0.0813800
|
|
2 0.4550400 0.5748530
|
|
S 1
|
|
1 0.1470700 1.0000000
|
|
P 2
|
|
1 4.2513100 0.1099310
|
|
2 0.8632700 0.4627130
|
|
P 1
|
|
1 0.2013500 1.0000000
|
|
|
|
NITROGEN
|
|
S 3
|
|
1 218.3644900 0.0678700
|
|
2 32.5988900 0.3902020
|
|
3 6.9173900 0.6700830
|
|
S 2
|
|
1 8.3263800 -0.0808900
|
|
2 0.6591900 0.5672020
|
|
S 1
|
|
1 0.2100900 1.0000000
|
|
P 2
|
|
1 6.1203500 0.1159190
|
|
2 1.2593800 0.4699580
|
|
P 1
|
|
1 0.2914500 1.0000000
|
|
D 1
|
|
1 0.8500000 1.0000000
|
|
|
|
OXYGEN
|
|
S 3
|
|
1 281.8665800 0.0690600
|
|
2 42.4160000 0.3931590
|
|
3 9.0956200 0.6656690
|
|
S 2
|
|
1 11.4660300 -0.0808200
|
|
2 0.8878600 0.5820900
|
|
S 1
|
|
1 0.2788000 1.0000000
|
|
P 2
|
|
1 8.0472400 0.1242710
|
|
2 1.6684200 0.4765940
|
|
P 1
|
|
1 0.3725100 1.0000000
|
|
D 1
|
|
1 0.8000000 1.0000000
|
|
|
|
FLUORINE
|
|
S 3
|
|
1 368.3711200 0.0670400
|
|
2 55.0610600 0.3892490
|
|
3 11.7476700 0.6707880
|
|
S 2
|
|
1 15.1518400 -0.0805500
|
|
2 1.1513700 0.5877290
|
|
S 1
|
|
1 0.3581100 1.0000000
|
|
P 2
|
|
1 10.5770700 0.1262700
|
|
2 2.1949800 0.4779480
|
|
P 1
|
|
1 0.4793700 1.0000000
|
|
D 1
|
|
1 1.0000000 1.0000000
|
|
|
|
SILICON
|
|
S 3
|
|
1 910.6550000 0.0660820
|
|
2 137.3360000 0.3862290
|
|
3 29.7601000 0.6723800
|
|
S 3
|
|
1 36.6716000 -0.1045110
|
|
2 8.3172900 0.1074100
|
|
3 2.2164500 0.9514460
|
|
S 2
|
|
1 1.0791300 -0.3761080
|
|
2 0.3024220 1.2516500
|
|
S 1
|
|
1 0.0933390 1.0000000
|
|
P 3
|
|
1 36.6716000 0.1133550
|
|
2 8.3172900 0.4575780
|
|
3 2.2164500 0.6074270
|
|
P 2
|
|
1 1.0791300 0.0671030
|
|
2 0.3024220 0.9568830
|
|
P 1
|
|
1 0.0933390 1.0000000
|
|
D 1
|
|
1 0.4000000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 3
|
|
1 1053.2658000 0.0658650
|
|
2 158.7904400 0.3845780
|
|
3 34.4244070 0.6739630
|
|
S 3
|
|
1 45.4503800 -0.0926550
|
|
2 3.8999260 0.6265130
|
|
3 1.4885070 0.4410390
|
|
S 2
|
|
1 2.3008410 -0.1805490
|
|
2 0.2989590 0.6809520
|
|
S 1
|
|
1 0.1088540 1.0000000
|
|
P 3
|
|
1 46.1000190 0.1053880
|
|
2 10.1650570 0.4597120
|
|
3 2.6447940 0.6137140
|
|
P 2
|
|
1 0.6326860 0.2358850
|
|
2 0.2402190 0.5541600
|
|
P 1
|
|
1 0.0864470 1.0000000
|
|
D 1
|
|
1 0.2500000 1.0000000
|
|
|
|
SULFUR
|
|
S 3
|
|
1 1201.4584000 0.0657650
|
|
2 181.3921200 0.3839480
|
|
3 39.4047950 0.6743720
|
|
S 3
|
|
1 52.1390300 -0.0942320
|
|
2 4.5287990 0.6354680
|
|
3 1.7549380 0.4315060
|
|
S 2
|
|
1 2.8404370 0.1900420
|
|
2 0.3814330 -0.6855270
|
|
S 1
|
|
1 0.1387860 1.0000000
|
|
P 3
|
|
1 54.6440710 0.1036730
|
|
2 12.1229020 0.4581900
|
|
3 3.2065040 0.6134000
|
|
P 2
|
|
1 0.8632740 0.2294360
|
|
2 0.1086790 0.3537000
|
|
P 1
|
|
1 0.3181300 1.0000000
|
|
D 1
|
|
1 0.4000000 1.0000000
|
|
|
|
CHLORINE
|
|
S 3
|
|
1 1362.0220000 0.0655440
|
|
2 205.8111000 0.3829870
|
|
3 44.7721670 0.6752100
|
|
S 3
|
|
1 59.2257320 -0.0956200
|
|
2 5.2139020 0.6414260
|
|
3 2.0473460 0.4251530
|
|
S 2
|
|
1 3.4197120 0.1964010
|
|
2 0.4700170 -0.6923600
|
|
S 1
|
|
1 0.1699580 1.0000000
|
|
P 3
|
|
1 64.0999580 0.1017890
|
|
2 14.2871390 0.4561070
|
|
3 3.8281350 0.6142820
|
|
P 2
|
|
1 1.0951260 0.2359030
|
|
2 0.1321760 0.3466000
|
|
P 1
|
|
1 0.3960040 1.0000000
|
|
D 1
|
|
1 0.6500000 1.0000000
|
|
|
|
BROMINE
|
|
S 3
|
|
1 6103.2899000 0.06241800
|
|
2 923.6974300 0.37204100
|
|
3 202.5203100 0.68587300
|
|
S 3
|
|
1 270.6015000 -0.11214900
|
|
2 58.2535700 0.09314500
|
|
3 18.4693300 0.96167900
|
|
S 3
|
|
1 19.7614200 -0.29387000
|
|
2 6.8217520 0.28026600
|
|
3 2.2916290 0.90203600
|
|
S 2
|
|
1 2.1312060 -0.65180300
|
|
2 0.4993540 1.33601200
|
|
S 1
|
|
1 0.1647640 1.0000000
|
|
P 3
|
|
1 270.6015000 0.14775100
|
|
2 58.2535700 0.60105600
|
|
3 18.4693300 0.41287000
|
|
P 3
|
|
1 19.7614200 0.02500700
|
|
2 6.8217520 0.48661000
|
|
3 2.2916290 0.58242300
|
|
P 2
|
|
1 2.1312060 0.02870800
|
|
2 0.4993540 0.98407000
|
|
P 1
|
|
1 0.1647640 1.0000000
|
|
D 3
|
|
1 33.9650970 0.14966700
|
|
2 8.9008310 0.51174800
|
|
3 2.4284360 0.57591500
|
|
D 1
|
|
1 0.4000000 1.0000000
|
|
|
|
IODINE
|
|
S 3
|
|
1 14351.1860000 0.0610030
|
|
2 2173.0741000 0.3666400
|
|
3 477.8720500 0.6911310
|
|
S 3
|
|
1 648.1887000 -0.1128510
|
|
2 140.3064000 0.0832280
|
|
3 45.6988000 0.9697520
|
|
S 3
|
|
1 56.6946900 -0.2736970
|
|
2 27.4887500 0.0465000
|
|
3 8.2090960 1.0915760
|
|
S 3
|
|
1 8.1916790 -0.4508280
|
|
2 3.2445960 0.4632090
|
|
3 1.3004890 0.8386360
|
|
S 2
|
|
1 1.4513800 -0.6658520
|
|
2 0.3281030 1.3285840
|
|
S 1
|
|
1 0.1150760 1.0000000
|
|
P 3
|
|
1 648.1887000 0.1541140
|
|
2 140.3064000 0.6194620
|
|
3 45.6988000 0.3837580
|
|
P 3
|
|
1 56.6946900 -0.1523220
|
|
2 27.4887500 0.5437690
|
|
3 8.2090960 0.6561680
|
|
P 3
|
|
1 8.1916790 0.0118700
|
|
2 3.2445960 0.5265250
|
|
3 1.3004890 0.5266080
|
|
P 2
|
|
1 1.4513800 0.0275410
|
|
2 0.3281030 0.9851370
|
|
P 1
|
|
1 0.1150760 1.0000000
|
|
D 3
|
|
1 128.0902600 0.1158640
|
|
2 35.9823780 0.4820490
|
|
3 11.5511160 0.5894450
|
|
D 3
|
|
1 6.1461520 0.2681820
|
|
2 2.2209370 0.5800610
|
|
3 0.8099120 0.3262260
|
|
D 1
|
|
1 0.4000000 1.0000000
|
|
|
|
|