mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
336 lines
9.3 KiB
Plaintext
336 lines
9.3 KiB
Plaintext
|
HYDROGEN
|
||
|
|
S 2
|
||
|
|
1 4.50036231 0.15631167
|
||
|
|
2 0.68128924 0.90466909
|
||
|
|
S 1
|
||
|
|
1 0.15137639 1.0000000
|
||
|
|
|
||
|
|
HELIUM
|
||
|
|
S 2
|
||
|
|
1 13.62310172 0.17525420
|
||
|
|
2 1.99894370 0.89346310
|
||
|
|
S 1
|
||
|
|
1 0.38294258 1.0000000
|
||
|
|
|
||
|
|
LITHIUM
|
||
|
|
S 3
|
||
|
|
1 261.70980712 0.02718392
|
||
|
|
2 39.38599444 0.19946919
|
||
|
|
3 8.90009112 0.84471834
|
||
|
|
S 2
|
||
|
|
1 2.4055052 0.5668080
|
||
|
|
2 0.7056404 0.4969321
|
||
|
|
P 2
|
||
|
|
1 2.4055052 -0.0003168
|
||
|
|
2 0.7056404 1.0002034
|
||
|
|
S 1
|
||
|
|
1 0.0477987 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0477987 1.0000000
|
||
|
|
|
||
|
|
BERYLLIUM
|
||
|
|
S 3
|
||
|
|
1 503.79744442 0.02656239
|
||
|
|
2 75.82361701 0.19608914
|
||
|
|
3 17.18781371 0.84744314
|
||
|
|
S 2
|
||
|
|
1 4.7133022 0.5525236
|
||
|
|
2 1.4188020 0.5089785
|
||
|
|
P 2
|
||
|
|
1 4.7133022 -0.0093932
|
||
|
|
2 1.4188020 1.0061113
|
||
|
|
S 1
|
||
|
|
1 0.1045489 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1045489 1.0000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 3
|
||
|
|
1 338.23459961 0.03374414
|
||
|
|
2 50.98058060 0.23775108
|
||
|
|
3 11.39060370 0.81212145
|
||
|
|
S 2
|
||
|
|
1 0.5671686 0.2264994
|
||
|
|
2 0.1423699 0.8250854
|
||
|
|
P 2
|
||
|
|
1 0.5671686 0.4391700
|
||
|
|
2 0.1423699 0.6809589
|
||
|
|
S 1
|
||
|
|
1 3.0318278 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.0318278 1.0000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 3
|
||
|
|
1 499.24042249 0.03330322
|
||
|
|
2 75.25419194 0.23617745
|
||
|
|
3 16.86538669 0.81336259
|
||
|
|
S 2
|
||
|
|
1 0.8973948 0.2400857
|
||
|
|
2 0.2174677 0.8160376
|
||
|
|
P 2
|
||
|
|
1 0.8973948 0.4621468
|
||
|
|
2 0.2174677 0.6652910
|
||
|
|
S 1
|
||
|
|
1 4.5266045 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.5266045 1.0000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 3
|
||
|
|
1 693.92431602 0.03294106
|
||
|
|
2 104.60302038 0.23480293
|
||
|
|
3 23.49023698 0.81448223
|
||
|
|
S 2
|
||
|
|
1 1.2906896 0.2487678
|
||
|
|
2 0.3074229 0.8099703
|
||
|
|
P 2
|
||
|
|
1 1.2906896 0.4766938
|
||
|
|
2 0.3074229 0.6545521
|
||
|
|
S 1
|
||
|
|
1 6.3345667 1.0000000
|
||
|
|
P 1
|
||
|
|
1 6.3345667 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 3
|
||
|
|
1 910.10034975 0.03280967
|
||
|
|
2 137.19711335 0.23422391
|
||
|
|
3 30.85279077 0.81490980
|
||
|
|
S 2
|
||
|
|
1 1.7288589 0.2738966
|
||
|
|
2 0.3995477 0.7911244
|
||
|
|
P 2
|
||
|
|
1 1.7288589 0.4815575
|
||
|
|
2 0.3995477 0.6544786
|
||
|
|
S 1
|
||
|
|
1 8.3506598 1.0000000
|
||
|
|
P 1
|
||
|
|
1 8.3506598 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 3
|
||
|
|
1 1162.26781448 0.03263225
|
||
|
|
2 175.21411023 0.23347259
|
||
|
|
3 39.44340117 0.81551836
|
||
|
|
S 2
|
||
|
|
1 0.5074697 0.7810006
|
||
|
|
2 2.2356275 0.2875295
|
||
|
|
P 2
|
||
|
|
1 0.5074697 0.6514899
|
||
|
|
2 2.2356275 0.4876855
|
||
|
|
S 1
|
||
|
|
1 10.6990817 1.0000000
|
||
|
|
P 1
|
||
|
|
1 10.6990817 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 3
|
||
|
|
1 1451.46006052 0.03243674
|
||
|
|
2 218.80907282 0.23265762
|
||
|
|
3 49.29660639 0.81620225
|
||
|
|
S 2
|
||
|
|
1 0.6313923 0.7759737
|
||
|
|
2 2.8144747 0.2945506
|
||
|
|
P 2
|
||
|
|
1 0.6313923 0.6484726
|
||
|
|
2 2.8144747 0.4928525
|
||
|
|
S 1
|
||
|
|
1 13.3889540 1.0000000
|
||
|
|
P 1
|
||
|
|
1 13.3889540 1.0000000
|
||
|
|
|
||
|
|
SODIUM
|
||
|
|
S 3
|
||
|
|
1 7320.01017255 0.02330366
|
||
|
|
2 1099.21475690 0.17562017
|
||
|
|
3 248.47102766 0.86488331
|
||
|
|
S 3
|
||
|
|
1 68.1051728 0.3540283
|
||
|
|
2 20.8661276 0.5735751
|
||
|
|
3 6.4946014 0.1673502
|
||
|
|
P 3
|
||
|
|
1 68.1051728 0.0462077
|
||
|
|
2 20.8661276 0.2134710
|
||
|
|
3 6.4946014 0.8276304
|
||
|
|
S 2
|
||
|
|
1 2.0250827 0.5518979
|
||
|
|
2 0.6063515 0.5101106
|
||
|
|
P 2
|
||
|
|
1 2.0250827 0.6104457
|
||
|
|
2 0.6063515 0.4887760
|
||
|
|
S 1
|
||
|
|
1 0.0420443 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0420443 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 3
|
||
|
|
1 9468.12001271 0.02306231
|
||
|
|
2 1421.53310401 0.17358024
|
||
|
|
3 321.28960847 0.86656933
|
||
|
|
S 3
|
||
|
|
1 88.0806445 0.3278306
|
||
|
|
2 27.0170116 0.5707361
|
||
|
|
3 8.5871857 0.1985993
|
||
|
|
P 3
|
||
|
|
1 88.0806445 0.0456736
|
||
|
|
2 27.0170116 0.2108545
|
||
|
|
3 8.5871857 0.8281090
|
||
|
|
S 2
|
||
|
|
1 2.7439323 0.4841054
|
||
|
|
2 0.8579011 0.5735537
|
||
|
|
P 2
|
||
|
|
1 2.7439323 0.6090629
|
||
|
|
2 0.8579011 0.4838957
|
||
|
|
S 1
|
||
|
|
1 0.0720620 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0720620 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 3
|
||
|
|
1 11793.72923854 0.02289401
|
||
|
|
2 1770.45604036 0.17213922
|
||
|
|
3 400.06339907 0.86776492
|
||
|
|
S 3
|
||
|
|
1 109.6400702 0.3105346
|
||
|
|
2 33.6478488 0.5666240
|
||
|
|
3 10.8373747 0.2211995
|
||
|
|
P 3
|
||
|
|
1 109.6400702 0.0451815
|
||
|
|
2 33.6478488 0.2092805
|
||
|
|
3 10.8373747 0.8284277
|
||
|
|
S 2
|
||
|
|
1 3.5254310 0.4406920
|
||
|
|
2 1.1426148 0.6125828
|
||
|
|
P 2
|
||
|
|
1 3.5254310 0.6117759
|
||
|
|
2 1.1426148 0.4758892
|
||
|
|
S 1
|
||
|
|
1 0.1132940 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1132940 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 3
|
||
|
|
1 13955.62828382 0.02280973
|
||
|
|
2 2094.81304780 0.17143469
|
||
|
|
3 473.12990622 0.86836878
|
||
|
|
S 3
|
||
|
|
1 129.4740398 0.3061627
|
||
|
|
2 39.6916235 0.5663350
|
||
|
|
3 12.8265855 0.2259984
|
||
|
|
P 3
|
||
|
|
1 129.4740398 0.0228097
|
||
|
|
2 39.6916235 0.2097172
|
||
|
|
3 12.8265855 0.8279136
|
||
|
|
S 2
|
||
|
|
1 4.2220107 0.4376679
|
||
|
|
2 1.4174756 0.6125188
|
||
|
|
P 2
|
||
|
|
1 4.2220107 0.6281427
|
||
|
|
2 1.4174756 0.4536954
|
||
|
|
S 1
|
||
|
|
1 0.1638884 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1638884 1.0000000
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 3
|
||
|
|
1 15151.94544206 0.02286522
|
||
|
|
2 2274.34114677 0.17211413
|
||
|
|
3 513.08292993 0.86787870
|
||
|
|
S 3
|
||
|
|
1 139.8203604 0.3270060
|
||
|
|
2 42.6622982 0.5743894
|
||
|
|
3 13.5916282 0.1952971
|
||
|
|
P 3
|
||
|
|
1 139.8203604 0.0228652
|
||
|
|
2 42.6622982 0.2145737
|
||
|
|
3 13.5916282 0.8251566
|
||
|
|
S 2
|
||
|
|
1 4.4731734 0.5288481
|
||
|
|
2 1.5583886 0.5196746
|
||
|
|
P 2
|
||
|
|
1 4.4731734 0.6843779
|
||
|
|
2 1.5583886 0.3881232
|
||
|
|
S 1
|
||
|
|
1 0.2203438 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2203438 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 3
|
||
|
|
1 12715.98885260 0.02351515
|
||
|
|
2 1909.10567091 0.17838697
|
||
|
|
3 429.10047704 0.86294128
|
||
|
|
S 3
|
||
|
|
1 115.2856604 0.4539866
|
||
|
|
2 34.5442995 0.5613456
|
||
|
|
3 10.4321074 0.0647941
|
||
|
|
P 3
|
||
|
|
1 115.2856604 0.0508694
|
||
|
|
2 34.5442995 0.2501660
|
||
|
|
3 10.4321074 0.7988686
|
||
|
|
S 2
|
||
|
|
1 0.7834588 0.1604044
|
||
|
|
2 0.2143250 0.8748423
|
||
|
|
P 2
|
||
|
|
1 0.7834588 0.3429796
|
||
|
|
2 0.2143250 0.7527595
|
||
|
|
S 1
|
||
|
|
1 3.2298061 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.2298061 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 3
|
||
|
|
1 14500.35608106 0.02344138
|
||
|
|
2 2176.80649430 0.17792925
|
||
|
|
3 488.98549689 0.86335580
|
||
|
|
S 3
|
||
|
|
1 131.1386603 0.4530395
|
||
|
|
2 39.2194217 0.5631736
|
||
|
|
3 11.8894499 0.0636309
|
||
|
|
P 3
|
||
|
|
1 131.1386603 0.0509077
|
||
|
|
2 39.2194217 0.2500132
|
||
|
|
3 11.8894499 0.7986268
|
||
|
|
S 2
|
||
|
|
1 0.8699623 0.2313082
|
||
|
|
2 0.2462718 0.8137426
|
||
|
|
P 2
|
||
|
|
1 0.8699623 0.3970012
|
||
|
|
2 0.2462718 0.7022388
|
||
|
|
S 1
|
||
|
|
1 3.7221385 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.7221385 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 3
|
||
|
|
1 16573.92190582 0.02334667
|
||
|
|
2 2487.85495144 0.17728956
|
||
|
|
3 558.59858877 0.86391334
|
||
|
|
S 3
|
||
|
|
1 149.6098098 0.4474468
|
||
|
|
2 44.6949256 0.5662798
|
||
|
|
3 13.6070650 0.0667210
|
||
|
|
P 3
|
||
|
|
1 149.6098098 0.0505754
|
||
|
|
2 44.6949256 0.2494461
|
||
|
|
3 13.6070650 0.7988248
|
||
|
|
S 2
|
||
|
|
1 1.0080542 0.2633373
|
||
|
|
2 0.2877699 0.7855456
|
||
|
|
P 2
|
||
|
|
1 1.0080542 0.4261746
|
||
|
|
2 0.2877699 0.6751394
|
||
|
|
S 1
|
||
|
|
1 4.3095468 1.0000000
|
||
|
|
P 1
|
||
|
|
1 4.3095468 1.0000000
|
||
|
|
|
||
|
|
|