mirror of
https://github.com/pfloos/quack
synced 2024-11-05 13:43:51 +01:00
386 lines
11 KiB
Plaintext
386 lines
11 KiB
Plaintext
|
HYDROGEN
|
||
|
|
S 3
|
||
|
|
1 33.8650000 0.0254938
|
||
|
|
2 5.0947900 0.1903730
|
||
|
|
3 1.1587900 0.8521610
|
||
|
|
S 1
|
||
|
|
1 0.3258400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1027410 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.5000000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3750000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0000000 1.0000000
|
||
|
|
|
||
|
|
HELIUM
|
||
|
|
S 3
|
||
|
|
1 98.1243000 0.0287452
|
||
|
|
2 14.7689000 0.2080610
|
||
|
|
3 3.3188300 0.8376350
|
||
|
|
S 1
|
||
|
|
1 0.8740470 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2445640 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.5000000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3750000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.0000000 1.0000000
|
||
|
|
|
||
|
|
LITHIUM
|
||
|
|
S 6
|
||
|
|
1 900.4600000 0.00228704
|
||
|
|
2 134.4330000 0.0176350
|
||
|
|
3 30.4365000 0.0873434
|
||
|
|
4 8.6263900 0.2809770
|
||
|
|
5 2.4833200 0.6587410
|
||
|
|
6 0.3031790 0.1187120
|
||
|
|
S 3
|
||
|
|
1 4.8689000 0.0933293
|
||
|
|
2 0.8569240 0.9430450
|
||
|
|
3 0.2432270 -0.0027983
|
||
|
|
P 3
|
||
|
|
1 4.8689000 0.0327661
|
||
|
|
2 0.8569240 0.1597920
|
||
|
|
3 0.2432270 0.8856670
|
||
|
|
S 1
|
||
|
|
1 0.0635070 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0635070 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0243683 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0243683 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1000000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1500000 1.0000000
|
||
|
|
|
||
|
|
BERYLLIUM
|
||
|
|
S 6
|
||
|
|
1 1682.8000000 0.00228574
|
||
|
|
2 251.7150000 0.0175938
|
||
|
|
3 57.4116000 0.0863315
|
||
|
|
4 16.5171000 0.2818350
|
||
|
|
5 4.8536400 0.6405940
|
||
|
|
6 0.6268630 0.1444670
|
||
|
|
S 3
|
||
|
|
1 8.3093800 0.1086210
|
||
|
|
2 1.7407500 0.9273010
|
||
|
|
3 0.4858160 -0.0029717
|
||
|
|
P 3
|
||
|
|
1 8.3093800 0.0361344
|
||
|
|
2 1.7407500 0.2169580
|
||
|
|
3 0.4858160 0.8418390
|
||
|
|
S 1
|
||
|
|
1 0.1636130 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1636130 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0567285 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0567285 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5100000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1275000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2600000 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 6
|
||
|
|
1 2858.8900000 0.00215375
|
||
|
|
2 428.1400000 0.0165823
|
||
|
|
3 97.5282000 0.0821870
|
||
|
|
4 27.9693000 0.2766180
|
||
|
|
5 8.2157700 0.6293160
|
||
|
|
6 1.1127800 0.1737700
|
||
|
|
S 3
|
||
|
|
1 13.2415000 0.1174430
|
||
|
|
2 3.0016600 0.9180020
|
||
|
|
3 0.9128560 -0.0026510
|
||
|
|
P 3
|
||
|
|
1 13.2415000 0.0418100
|
||
|
|
2 3.0016600 0.2365750
|
||
|
|
3 0.9128560 0.8162140
|
||
|
|
S 1
|
||
|
|
1 0.3154540 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3154540 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0988563 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0988563 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8020000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2005000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5000000 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 6
|
||
|
|
1 4563.2400000 0.00196665
|
||
|
|
2 682.0240000 0.0152306
|
||
|
|
3 154.9730000 0.0761269
|
||
|
|
4 44.4553000 0.2608010
|
||
|
|
5 13.0290000 0.6164620
|
||
|
|
6 1.8277300 0.2210060
|
||
|
|
S 3
|
||
|
|
1 20.9642000 0.1146600
|
||
|
|
2 4.8033100 0.9199990
|
||
|
|
3 1.4593300 -0.0030307
|
||
|
|
P 3
|
||
|
|
1 20.9642000 0.0402487
|
||
|
|
2 4.8033100 0.2375940
|
||
|
|
3 1.4593300 0.8158540
|
||
|
|
S 1
|
||
|
|
1 0.4834560 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4834560 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1455850 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1455850 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.2520000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3130000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8000000 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 6
|
||
|
|
1 6293.4800000 0.00196979
|
||
|
|
2 949.0440000 0.0149613
|
||
|
|
3 218.7760000 0.0735006
|
||
|
|
4 63.6916000 0.2489370
|
||
|
|
5 18.8282000 0.6024600
|
||
|
|
6 2.7202300 0.2562020
|
||
|
|
S 3
|
||
|
|
1 30.6331000 0.1119060
|
||
|
|
2 7.0261400 0.9216660
|
||
|
|
3 2.1120500 -0.0025692
|
||
|
|
P 3
|
||
|
|
1 30.6331000 0.0383119
|
||
|
|
2 7.0261400 0.2374030
|
||
|
|
3 2.1120500 0.8175920
|
||
|
|
S 1
|
||
|
|
1 0.6840090 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6840090 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2008780 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2008780 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.8260000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4565000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0000000 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 6
|
||
|
|
1 8588.5000000 0.00189515
|
||
|
|
2 1297.2300000 0.0143859
|
||
|
|
3 299.2960000 0.0707320
|
||
|
|
4 87.3771000 0.2400010
|
||
|
|
5 25.6789000 0.5947970
|
||
|
|
6 3.7400400 0.2808020
|
||
|
|
S 3
|
||
|
|
1 42.1175000 0.1138890
|
||
|
|
2 9.6283700 0.9208110
|
||
|
|
3 2.8533200 -0.0032745
|
||
|
|
P 3
|
||
|
|
1 42.1175000 0.0365114
|
||
|
|
2 9.6283700 0.2371530
|
||
|
|
3 2.8533200 0.8197020
|
||
|
|
S 1
|
||
|
|
1 0.9056610 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.9056610 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2556110 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2556110 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.5840000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6460000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.4000000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 6
|
||
|
|
1 11427.1000000 0.00180093
|
||
|
|
2 1722.3500000 0.0137419
|
||
|
|
3 395.7460000 0.0681334
|
||
|
|
4 115.1390000 0.2333250
|
||
|
|
5 33.6026000 0.5890860
|
||
|
|
6 4.9190100 0.2995050
|
||
|
|
S 3
|
||
|
|
1 55.4441000 0.1145360
|
||
|
|
2 12.6323000 0.9205120
|
||
|
|
3 3.7175600 -0.0033780
|
||
|
|
P 3
|
||
|
|
1 55.4441000 0.0354609
|
||
|
|
2 12.6323000 0.2374510
|
||
|
|
3 3.7175600 0.8204580
|
||
|
|
S 1
|
||
|
|
1 1.1654500 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.1654500 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3218920 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3218920 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.5000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8750000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.8500000 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 6
|
||
|
|
1 13995.7000000 0.00183276
|
||
|
|
2 2117.1000000 0.0138827
|
||
|
|
3 490.4250000 0.0680687
|
||
|
|
4 143.8330000 0.2313280
|
||
|
|
5 41.9265000 0.5858900
|
||
|
|
6 6.1568400 0.3058830
|
||
|
|
S 3
|
||
|
|
1 69.1211000 0.1191490
|
||
|
|
2 15.8350000 0.9173750
|
||
|
|
3 4.6732600 -0.0040584
|
||
|
|
P 3
|
||
|
|
1 69.1211000 0.0356574
|
||
|
|
2 15.8350000 0.2394770
|
||
|
|
3 4.6732600 0.8184610
|
||
|
|
S 1
|
||
|
|
1 1.4575600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.4575600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3970570 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3970570 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.6080000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.1520000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.5000000 1.0000000
|
||
|
|
|
||
|
|
POTASSIUM
|
||
|
|
S 6
|
||
|
|
1 182594.0000000 0.000227747
|
||
|
|
2 27369.0000000 0.00176640
|
||
|
|
3 6229.1700000 0.00919497
|
||
|
|
4 1764.5800000 0.03745510
|
||
|
|
5 577.0510000 0.12204500
|
||
|
|
6 210.2490000 0.29899000
|
||
|
|
S 2
|
||
|
|
1 82.6178000 0.4051470
|
||
|
|
2 33.2332000 0.2925320
|
||
|
|
S 1
|
||
|
|
1 8.1064900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.3340300 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.8455440 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3282160 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0364035 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0176463 1.0000000
|
||
|
|
P 3
|
||
|
|
1 891.0540000 0.00218429
|
||
|
|
2 211.0160000 0.0175891
|
||
|
|
3 67.6714000 0.0817775
|
||
|
|
P 3
|
||
|
|
1 25.2715000 0.2456560
|
||
|
|
2 10.1390000 0.4339840
|
||
|
|
3 4.2018600 0.3623770
|
||
|
|
P 1
|
||
|
|
1 1.6250700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.6437700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2461300 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0454400 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0161600 1.0000000
|
||
|
|
D 3
|
||
|
|
1 13.3700000 0.0316016
|
||
|
|
2 3.4210000 0.1568790
|
||
|
|
3 1.0630000 0.3905820
|
||
|
|
D 1
|
||
|
|
1 0.4580000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1145000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.1100000 1.0000000
|
||
|
|
|
||
|
|
CALCIUM
|
||
|
|
S 6
|
||
|
|
1 202699.0000000 0.000222964
|
||
|
|
2 30382.5000000 0.00172932
|
||
|
|
3 6915.0800000 0.00900226
|
||
|
|
4 1959.0200000 0.0366699
|
||
|
|
5 640.9360000 0.1194100
|
||
|
|
6 233.9770000 0.2918250
|
||
|
|
S 2
|
||
|
|
1 92.2892000 0.4044150
|
||
|
|
2 37.2545000 0.2963130
|
||
|
|
S 1
|
||
|
|
1 9.1319800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.8177900 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.0493500 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4286600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0628226 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0260162 1.0000000
|
||
|
|
P 3
|
||
|
|
1 1019.7600000 0.00205986
|
||
|
|
2 241.5960000 0.01665010
|
||
|
|
3 77.6370000 0.07776460
|
||
|
|
P 3
|
||
|
|
1 29.1154000 0.2418060
|
||
|
|
2 11.7626000 0.4325780
|
||
|
|
3 4.9228900 0.3673250
|
||
|
|
P 1
|
||
|
|
1 1.9064500 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.7369000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2764200 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0602700 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0179100 1.0000000
|
||
|
|
D 3
|
||
|
|
1 15.0800000 0.0368947
|
||
|
|
2 3.9260000 0.1778200
|
||
|
|
3 1.2330000 0.4255130
|
||
|
|
D 1
|
||
|
|
1 0.5200000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1300000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.3300000 1.0000000
|
||
|
|
|
||
|
|
|