mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 07:33:49 +01:00
375 lines
12 KiB
Plaintext
375 lines
12 KiB
Plaintext
HYDROGEN
|
|
S 2
|
|
1 4.5018000 0.0704520
|
|
2 0.6814440 0.4078260
|
|
S 1
|
|
1 0.1513980 1.0000000
|
|
|
|
HELIUM
|
|
S 2
|
|
1 13.6267360 0.0802410
|
|
2 1.9993490 0.4091430
|
|
S 1
|
|
1 0.3829930 1.0000000
|
|
|
|
LITHIUM
|
|
S 3
|
|
1 35.0461500 0.0737600
|
|
2 5.2016900 0.3974710
|
|
3 1.0562400 0.6650920
|
|
S 2
|
|
1 0.7151700 -0.0939700
|
|
2 0.0705300 0.5701000
|
|
S 1
|
|
1 0.0273500 1.0000000
|
|
|
|
BERYLLIUM
|
|
S 3
|
|
1 66.9535400 0.0702000
|
|
2 9.9392900 0.3919100
|
|
3 2.0571300 0.6699700
|
|
S 2
|
|
1 1.9122100 -0.0828200
|
|
2 0.1613200 0.5575530
|
|
S 1
|
|
1 0.0552400 1.0000000
|
|
|
|
BORON
|
|
S 3
|
|
1 108.4370400 0.0686510
|
|
2 16.1205600 0.3899330
|
|
3 3.3734300 0.6713950
|
|
S 2
|
|
1 3.5665000 -0.0824190
|
|
2 0.2954700 0.5590640
|
|
S 1
|
|
1 0.0980500 1.0000000
|
|
P 2
|
|
1 2.5720720 0.1059000
|
|
2 0.5169400 0.4571800
|
|
P 1
|
|
1 0.1231400 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
|
|
|
|
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
|
|
|
|
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
|
|
|
|
NEON
|
|
S 3
|
|
1 456.9528500 0.0669100
|
|
2 68.3654300 0.3893490
|
|
3 14.6197600 0.6705180
|
|
S 2
|
|
1 19.3271900 -0.0802500
|
|
2 1.4418200 0.5952980
|
|
S 1
|
|
1 0.4440800 1.0000000
|
|
P 2
|
|
1 13.3525200 0.1288400
|
|
2 2.7794700 0.4804410
|
|
P 1
|
|
1 0.6009700 1.0000000
|
|
|
|
SODIUM
|
|
S 3
|
|
1 542.7605300 0.0684100
|
|
2 81.9594700 0.3920920
|
|
3 17.7237700 0.6660840
|
|
S 3
|
|
1 23.2804200 -0.0838010
|
|
2 1.8683400 0.5827940
|
|
3 0.6232500 0.4924740
|
|
S 2
|
|
1 0.5067300 -0.1157620
|
|
2 0.0535100 0.6958630
|
|
S 1
|
|
1 0.0208000 1.0000000
|
|
P 3
|
|
1 17.8363600 0.1257100
|
|
2 3.7956900 0.4804610
|
|
3 0.8775100 0.6022810
|
|
|
|
ALUMINUM
|
|
S 3
|
|
1 777.4433400 0.0668870
|
|
2 117.2315300 0.3877680
|
|
3 25.3762970 0.6707030
|
|
S 3
|
|
1 33.3562530 -0.0889560
|
|
2 2.8013150 0.6010610
|
|
3 1.0227330 0.4687860
|
|
S 2
|
|
1 1.3291880 -0.1513890
|
|
2 0.1616630 0.6593860
|
|
S 1
|
|
1 0.0589890 1.0000000
|
|
P 3
|
|
1 30.5695800 0.1123530
|
|
2 6.6447010 0.4674670
|
|
3 1.6543950 0.6097820
|
|
P 2
|
|
1 0.0446520 0.3964700
|
|
2 0.2996510 0.2264330
|
|
P 1
|
|
1 0.1158480 1.0000000
|
|
|
|
SILICON
|
|
S 3
|
|
1 909.2348700 0.0664050
|
|
2 137.1245600 0.3862220
|
|
3 29.7148100 0.6722400
|
|
S 3
|
|
1 39.1294230 -0.0909990
|
|
2 3.3359810 0.6116150
|
|
3 1.2512590 0.4568600
|
|
S 2
|
|
1 1.8031010 -0.1687330
|
|
2 0.2263890 0.6754530
|
|
S 1
|
|
1 0.0823960 1.0000000
|
|
P 3
|
|
1 37.8817610 0.1087530
|
|
2 8.3045980 0.4635150
|
|
3 2.1207920 0.6113340
|
|
P 2
|
|
1 0.4478020 0.2389130
|
|
2 0.0623620 0.3454530
|
|
P 1
|
|
1 0.1708380 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
|
|
|
|
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
|
|
|
|
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
|
|
|
|
ARGON
|
|
S 3
|
|
1 1536.9325000 0.0651590
|
|
2 232.1776500 0.3818070
|
|
3 50.5216850 0.6764460
|
|
S 3
|
|
1 66.9339490 -0.0967400
|
|
2 5.9185520 0.6527490
|
|
3 2.3393420 0.4135730
|
|
S 2
|
|
1 4.0453070 0.2007360
|
|
2 0.5657010 -0.6962680
|
|
S 1
|
|
1 0.2040650 1.0000000
|
|
P 3
|
|
1 74.3529150 0.1000790
|
|
2 16.6313460 0.4542260
|
|
3 4.5039270 0.6152500
|
|
P 2
|
|
1 1.3570910 0.2372760
|
|
2 0.4881130 0.5583600
|
|
P 1
|
|
1 0.1621260 1.0000000
|
|
|
|
POTASSIUM
|
|
S 3
|
|
1 1721.1755000 0.0648750
|
|
2 260.0163300 0.3808590
|
|
3 56.6245540 0.6773680
|
|
S 3
|
|
1 75.0556000 -0.0978730
|
|
2 6.6911630 0.6595600
|
|
3 2.6671660 0.4065290
|
|
S 3
|
|
1 4.6689370 -0.2129300
|
|
2 0.7000130 0.6892490
|
|
3 0.2753340 0.4339250
|
|
S 2
|
|
1 0.2523120 -0.1529800
|
|
2 0.0376310 0.6817280
|
|
S 1
|
|
1 0.0162180 1.0000000
|
|
P 3
|
|
1 85.7898460 0.0980350
|
|
2 19.2547940 0.4510410
|
|
3 5.2686240 0.6177080
|
|
P 3
|
|
1 1.6831450 0.2386360
|
|
2 0.6258090 0.5710570
|
|
3 0.2238980 0.3165360
|
|
|
|
CESIUM
|
|
S 3
|
|
1 15525.8660000 0.0607240
|
|
2 2349.0055000 0.3658420
|
|
3 516.2355500 0.6920470
|
|
S 3
|
|
1 687.5050500 -0.1102130
|
|
2 67.1911570 0.7272030
|
|
3 27.9920030 0.3401430
|
|
S 3
|
|
1 60.1681880 -0.2753150
|
|
2 10.8686940 0.8901280
|
|
3 4.7407050 0.2648630
|
|
S 3
|
|
1 9.8871630 -0.3688270
|
|
2 2.3693430 0.8325820
|
|
3 1.1416760 0.3887890
|
|
S 3
|
|
1 1.7690780 -0.3409420
|
|
2 0.3836200 0.7000970
|
|
3 0.1713060 0.4934520
|
|
S 2
|
|
1 0.2118490 -0.2750220
|
|
2 0.0403240 0.1936040
|
|
S 1
|
|
1 0.0170580 1.0000000
|
|
P 3
|
|
1 1024.2833000 0.0791850
|
|
2 239.6488900 0.4199330
|
|
3 71.2555480 0.6432510
|
|
P 3
|
|
1 139.4586400 -0.0331230
|
|
2 25.8108100 0.3891080
|
|
3 10.1394520 0.6790330
|
|
P 3
|
|
1 4.3242440 0.3816690
|
|
2 1.9364150 0.5769760
|
|
3 0.8145050 0.1154050
|
|
P 3
|
|
1 0.5945840 0.3199070
|
|
2 0.2749920 0.5531870
|
|
3 0.1115530 0.2160880
|
|
D 3
|
|
1 144.0513900 0.1118300
|
|
2 40.5051460 0.4768350
|
|
3 13.0862440 0.5954170
|
|
D 3
|
|
1 7.3715780 0.2537250
|
|
2 2.7248240 0.5788860
|
|
3 1.0266780 0.3325980
|
|
|
|
|