mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
957 lines
19 KiB
Plaintext
957 lines
19 KiB
Plaintext
NEON
|
|
S 9
|
|
1 0.205835 0.057514
|
|
2 0.391384 0.215776
|
|
3 0.744196 0.374799
|
|
4 1.415048 0.326313
|
|
5 2.690638 0.166383
|
|
6 5.116103 -0.039149
|
|
7 9.727994 -0.085909
|
|
8 18.497256 0.006816
|
|
9 35.171534 0.000206
|
|
S 1
|
|
1 0.318678 1.000000
|
|
S 1
|
|
1 0.830178 1.000000
|
|
S 1
|
|
1 1.591904 1.000000
|
|
S 1
|
|
1 2.744999 1.000000
|
|
P 9
|
|
1 0.121772 0.029943
|
|
2 0.238248 0.114200
|
|
3 0.466136 0.219618
|
|
4 0.912002 0.268864
|
|
5 1.784344 0.256932
|
|
6 3.491095 0.191378
|
|
7 6.830378 0.112176
|
|
8 13.363732 0.063317
|
|
9 26.146332 0.008057
|
|
P 1
|
|
1 0.218226 1.000000
|
|
P 1
|
|
1 0.636921 1.000000
|
|
P 1
|
|
1 1.888191 1.000000
|
|
P 1
|
|
1 3.020108 1.000000
|
|
D 1
|
|
1 0.654924 1.000000
|
|
D 1
|
|
1 1.931502 1.000000
|
|
D 1
|
|
1 5.027566 1.000000
|
|
D 1
|
|
1 6.989700 1.000000
|
|
F 1
|
|
1 1.314297 1.000000
|
|
F 1
|
|
1 4.065928 1.000000
|
|
F 1
|
|
1 5.587487 1.000000
|
|
G 1
|
|
1 2.070925 1.000000
|
|
G 1
|
|
1 6.073107 1.000000
|
|
H 1
|
|
1 3.743118 1.000000
|
|
S 1
|
|
1 0.0957000 1.0000000
|
|
P 1
|
|
1 0.0654000 1.0000000
|
|
D 1
|
|
1 0.2130000 1.0000000
|
|
F 1
|
|
1 0.4250000 1.0000000
|
|
G 1
|
|
1 0.8090000 1.0000000
|
|
H 1
|
|
1 1.6280000 1.0000000
|
|
|
|
BORON
|
|
S 9
|
|
1 0.040569 0.032031
|
|
2 0.081044 0.243317
|
|
3 0.161898 0.434636
|
|
4 0.323418 0.329581
|
|
5 0.646080 0.111875
|
|
6 1.290648 -0.078699
|
|
7 2.578276 -0.098781
|
|
8 5.150520 0.016164
|
|
9 10.288990 -0.000016
|
|
S 1
|
|
1 0.070664 1.000000
|
|
S 1
|
|
1 0.170896 1.000000
|
|
S 1
|
|
1 0.375720 1.000000
|
|
S 1
|
|
1 0.614105 1.000000
|
|
P 9
|
|
1 0.029207 0.019909
|
|
2 0.058408 0.141775
|
|
3 0.116803 0.294463
|
|
4 0.233582 0.309028
|
|
5 0.467115 0.236378
|
|
6 0.934132 0.131317
|
|
7 1.868068 0.066454
|
|
8 3.735743 0.021248
|
|
9 7.470701 0.002837
|
|
P 1
|
|
1 0.057917 1.000000
|
|
P 1
|
|
1 0.143772 1.000000
|
|
P 1
|
|
1 0.436327 1.000000
|
|
P 1
|
|
1 0.566611 1.000000
|
|
D 1
|
|
1 0.134838 1.000000
|
|
D 1
|
|
1 0.380163 1.000000
|
|
D 1
|
|
1 0.808233 1.000000
|
|
D 1
|
|
1 1.022256 1.000000
|
|
F 1
|
|
1 0.272717 1.000000
|
|
F 1
|
|
1 0.799174 1.000000
|
|
F 1
|
|
1 1.002171 1.000000
|
|
G 1
|
|
1 0.486131 1.000000
|
|
G 1
|
|
1 0.824366 1.000000
|
|
H 1
|
|
1 0.632779 1.000000
|
|
S 1
|
|
1 0.0261000 1.0000000
|
|
P 1
|
|
1 0.0157000 1.0000000
|
|
D 1
|
|
1 0.0431000 1.0000000
|
|
F 1
|
|
1 0.0843000 1.0000000
|
|
G 1
|
|
1 0.2020000 1.0000000
|
|
H 1
|
|
1 0.3840000 1.0000000
|
|
|
|
ALUMINUM
|
|
S 9
|
|
1 0.045518 0.206193
|
|
2 0.100308 0.559887
|
|
3 0.221051 0.407852
|
|
4 0.487132 -0.041098
|
|
5 1.073500 -0.238652
|
|
6 2.365686 0.038132
|
|
7 5.213294 -0.003935
|
|
8 11.488606 0.000470
|
|
9 25.317597 -0.000014
|
|
S 1
|
|
1 0.056415 1.000000
|
|
S 1
|
|
1 0.155063 1.000000
|
|
S 1
|
|
1 0.332041 1.000000
|
|
S 1
|
|
1 0.725343 1.000000
|
|
P 9
|
|
1 0.014848 0.009932
|
|
2 0.030967 0.160212
|
|
3 0.064586 0.389171
|
|
4 0.134700 0.373235
|
|
5 0.280932 0.195800
|
|
6 0.585913 0.022947
|
|
7 1.221985 -0.053293
|
|
8 2.548578 0.004846
|
|
9 5.315330 -0.000726
|
|
P 1
|
|
1 0.033949 1.000000
|
|
P 1
|
|
1 0.083154 1.000000
|
|
P 1
|
|
1 0.251360 1.000000
|
|
P 1
|
|
1 0.314422 1.000000
|
|
D 1
|
|
1 0.088651 1.000000
|
|
D 1
|
|
1 0.241216 1.000000
|
|
D 1
|
|
1 0.575129 1.000000
|
|
D 1
|
|
1 0.989127 1.000000
|
|
F 1
|
|
1 0.148598 1.000000
|
|
F 1
|
|
1 0.374850 1.000000
|
|
F 1
|
|
1 0.781006 1.000000
|
|
G 1
|
|
1 0.259548 1.000000
|
|
G 1
|
|
1 0.561381 1.000000
|
|
H 1
|
|
1 0.328731 1.000000
|
|
S 1
|
|
1 0.0177000 1.0000000
|
|
P 1
|
|
1 0.0115000 1.0000000
|
|
D 1
|
|
1 0.0294000 1.0000000
|
|
F 1
|
|
1 0.0509000 1.0000000
|
|
G 1
|
|
1 0.1069000 1.0000000
|
|
H 1
|
|
1 0.2270000 1.0000000
|
|
|
|
NITROGEN
|
|
S 9
|
|
1 0.098869 0.067266
|
|
2 0.211443 0.334290
|
|
3 0.452197 0.454257
|
|
4 0.967080 0.267861
|
|
5 2.068221 0.000248
|
|
6 4.423150 -0.132606
|
|
7 9.459462 0.014437
|
|
8 20.230246 0.000359
|
|
9 43.264919 -0.000094
|
|
S 1
|
|
1 0.115320 1.000000
|
|
S 1
|
|
1 0.286632 1.000000
|
|
S 1
|
|
1 0.702011 1.000000
|
|
S 1
|
|
1 1.532221 1.000000
|
|
P 9
|
|
1 0.073234 0.035758
|
|
2 0.145867 0.153945
|
|
3 0.290535 0.277656
|
|
4 0.578683 0.297676
|
|
5 1.152612 0.234403
|
|
6 2.295756 0.140321
|
|
7 4.572652 0.067219
|
|
8 9.107739 0.031594
|
|
9 18.140657 0.003301
|
|
P 1
|
|
1 0.120601 1.000000
|
|
P 1
|
|
1 0.322697 1.000000
|
|
P 1
|
|
1 0.978538 1.000000
|
|
P 1
|
|
1 1.272759 1.000000
|
|
D 1
|
|
1 0.305579 1.000000
|
|
D 1
|
|
1 0.891436 1.000000
|
|
D 1
|
|
1 1.542532 1.000000
|
|
D 1
|
|
1 2.798122 1.000000
|
|
F 1
|
|
1 0.587676 1.000000
|
|
F 1
|
|
1 1.592967 1.000000
|
|
F 1
|
|
1 2.443045 1.000000
|
|
G 1
|
|
1 1.038637 1.000000
|
|
G 1
|
|
1 2.842018 1.000000
|
|
H 1
|
|
1 2.272542 1.000000
|
|
S 1
|
|
1 0.0518000 1.0000000
|
|
P 1
|
|
1 0.0369000 1.0000000
|
|
D 1
|
|
1 0.0971000 1.0000000
|
|
F 1
|
|
1 0.1920000 1.0000000
|
|
G 1
|
|
1 0.4360000 1.0000000
|
|
H 1
|
|
1 0.7880000 1.0000000
|
|
|
|
FLUORINE
|
|
S 9
|
|
1 0.172723 0.070240
|
|
2 0.364875 0.311088
|
|
3 0.770795 0.444675
|
|
4 1.628295 0.287011
|
|
5 3.439757 0.018759
|
|
6 7.266451 -0.128608
|
|
7 15.350300 0.009104
|
|
8 32.427348 0.000810
|
|
9 68.502433 -0.000133
|
|
S 1
|
|
1 0.191146 1.000000
|
|
S 1
|
|
1 0.459697 1.000000
|
|
S 1
|
|
1 1.250265 1.000000
|
|
S 1
|
|
1 2.542428 1.000000
|
|
P 9
|
|
1 0.101001 0.035321
|
|
2 0.204414 0.136924
|
|
3 0.413707 0.249353
|
|
4 0.837289 0.286620
|
|
5 1.694565 0.254541
|
|
6 3.429580 0.169572
|
|
7 6.941026 0.088542
|
|
8 14.047737 0.039843
|
|
9 28.430799 0.003378
|
|
P 1
|
|
1 0.170574 1.000000
|
|
P 1
|
|
1 0.489019 1.000000
|
|
P 1
|
|
1 1.505085 1.000000
|
|
P 1
|
|
1 2.018698 1.000000
|
|
D 1
|
|
1 0.517711 1.000000
|
|
D 1
|
|
1 1.523306 1.000000
|
|
D 1
|
|
1 3.901897 1.000000
|
|
D 1
|
|
1 5.603581 1.000000
|
|
F 1
|
|
1 0.981494 1.000000
|
|
F 1
|
|
1 2.950321 1.000000
|
|
F 1
|
|
1 4.297889 1.000000
|
|
G 1
|
|
1 1.638933 1.000000
|
|
G 1
|
|
1 4.619953 1.000000
|
|
H 1
|
|
1 2.963127 1.000000
|
|
S 1
|
|
1 0.0806000 1.0000000
|
|
P 1
|
|
1 0.0550000 1.0000000
|
|
D 1
|
|
1 0.1720000 1.0000000
|
|
F 1
|
|
1 0.3310000 1.0000000
|
|
G 1
|
|
1 0.6630000 1.0000000
|
|
H 1
|
|
1 1.3260000 1.0000000
|
|
|
|
CHLORINE
|
|
S 9
|
|
1 0.119944 0.148917
|
|
2 0.257348 0.503616
|
|
3 0.552157 0.523995
|
|
4 1.184691 0.013612
|
|
5 2.541836 -0.328846
|
|
6 5.453681 0.056309
|
|
7 11.701243 -0.001301
|
|
8 25.105812 -0.000294
|
|
9 53.866226 0.000076
|
|
S 1
|
|
1 0.152049 1.000000
|
|
S 1
|
|
1 0.639110 1.000000
|
|
S 1
|
|
1 0.801438 1.000000
|
|
S 1
|
|
1 1.671380 1.000000
|
|
P 9
|
|
1 0.074374 0.084925
|
|
2 0.155084 0.270658
|
|
3 0.323378 0.396022
|
|
4 0.674303 0.324325
|
|
5 1.406043 0.100661
|
|
6 2.931855 -0.069802
|
|
7 6.113450 -0.000951
|
|
8 12.747651 0.001501
|
|
9 26.581165 -0.000249
|
|
P 1
|
|
1 0.103926 1.000000
|
|
P 1
|
|
1 0.275582 1.000000
|
|
P 1
|
|
1 0.667436 1.000000
|
|
P 1
|
|
1 1.171614 1.000000
|
|
D 1
|
|
1 0.237419 1.000000
|
|
D 1
|
|
1 0.729517 1.000000
|
|
D 1
|
|
1 0.924049 1.000000
|
|
D 1
|
|
1 1.522182 1.000000
|
|
F 1
|
|
1 0.335123 1.000000
|
|
F 1
|
|
1 0.789116 1.000000
|
|
F 1
|
|
1 1.609975 1.000000
|
|
G 1
|
|
1 0.576133 1.000000
|
|
G 1
|
|
1 1.402971 1.000000
|
|
H 1
|
|
1 1.099609 1.000000
|
|
S 1
|
|
1 0.0479000 1.0000000
|
|
P 1
|
|
1 0.0348000 1.0000000
|
|
D 1
|
|
1 0.1003000 1.0000000
|
|
F 1
|
|
1 0.1640000 1.0000000
|
|
G 1
|
|
1 0.2770000 1.0000000
|
|
H 1
|
|
1 0.6070000 1.0000000
|
|
|
|
CARBON
|
|
S 9
|
|
1 0.051344 0.013991
|
|
2 0.102619 0.169852
|
|
3 0.205100 0.397529
|
|
4 0.409924 0.380369
|
|
5 0.819297 0.180113
|
|
6 1.637494 -0.033512
|
|
7 3.272791 -0.121499
|
|
8 6.541187 0.015176
|
|
9 13.073594 -0.000705
|
|
S 1
|
|
1 0.098302 1.000000
|
|
S 1
|
|
1 0.232034 1.000000
|
|
S 1
|
|
1 0.744448 1.000000
|
|
S 1
|
|
1 1.009914 1.000000
|
|
P 9
|
|
1 0.029281 0.001787
|
|
2 0.058547 0.050426
|
|
3 0.117063 0.191634
|
|
4 0.234064 0.302667
|
|
5 0.468003 0.289868
|
|
6 0.935757 0.210979
|
|
7 1.871016 0.112024
|
|
8 3.741035 0.054425
|
|
9 7.480076 0.021931
|
|
P 1
|
|
1 0.084047 1.000000
|
|
P 1
|
|
1 0.216618 1.000000
|
|
P 1
|
|
1 0.576869 1.000000
|
|
P 1
|
|
1 1.006252 1.000000
|
|
D 1
|
|
1 0.206619 1.000000
|
|
D 1
|
|
1 0.606933 1.000000
|
|
D 1
|
|
1 1.001526 1.000000
|
|
D 1
|
|
1 1.504882 1.000000
|
|
F 1
|
|
1 0.400573 1.000000
|
|
F 1
|
|
1 1.099564 1.000000
|
|
F 1
|
|
1 1.501091 1.000000
|
|
G 1
|
|
1 0.797648 1.000000
|
|
G 1
|
|
1 1.401343 1.000000
|
|
H 1
|
|
1 1.001703 1.000000
|
|
S 1
|
|
1 0.0394000 1.0000000
|
|
P 1
|
|
1 0.0272000 1.0000000
|
|
D 1
|
|
1 0.0701000 1.0000000
|
|
F 1
|
|
1 0.1380000 1.0000000
|
|
G 1
|
|
1 0.3190000 1.0000000
|
|
H 1
|
|
1 0.5860000 1.0000000
|
|
|
|
OXYGEN
|
|
S 9
|
|
1 0.125346 0.055741
|
|
2 0.268022 0.304848
|
|
3 0.573098 0.453752
|
|
4 1.225429 0.295926
|
|
5 2.620277 0.019567
|
|
6 5.602818 -0.128627
|
|
7 11.980245 0.012024
|
|
8 25.616801 0.000407
|
|
9 54.775216 -0.000076
|
|
S 1
|
|
1 0.160664 1.000000
|
|
S 1
|
|
1 0.384526 1.000000
|
|
S 1
|
|
1 0.935157 1.000000
|
|
S 1
|
|
1 1.937532 1.000000
|
|
P 9
|
|
1 0.083598 0.044958
|
|
2 0.167017 0.150175
|
|
3 0.333673 0.255999
|
|
4 0.666627 0.281879
|
|
5 1.331816 0.242835
|
|
6 2.660761 0.161134
|
|
7 5.315785 0.082308
|
|
8 10.620108 0.039899
|
|
9 21.217318 0.004679
|
|
P 1
|
|
1 0.130580 1.000000
|
|
P 1
|
|
1 0.372674 1.000000
|
|
P 1
|
|
1 1.178227 1.000000
|
|
P 1
|
|
1 1.589967 1.000000
|
|
D 1
|
|
1 0.401152 1.000000
|
|
D 1
|
|
1 1.174596 1.000000
|
|
D 1
|
|
1 2.823972 1.000000
|
|
D 1
|
|
1 4.292433 1.000000
|
|
F 1
|
|
1 0.708666 1.000000
|
|
F 1
|
|
1 2.006788 1.000000
|
|
F 1
|
|
1 3.223721 1.000000
|
|
G 1
|
|
1 1.207657 1.000000
|
|
G 1
|
|
1 3.584495 1.000000
|
|
H 1
|
|
1 2.615818 1.000000
|
|
S 1
|
|
1 0.0655000 1.0000000
|
|
P 1
|
|
1 0.0446000 1.0000000
|
|
D 1
|
|
1 0.1310000 1.0000000
|
|
F 1
|
|
1 0.2370000 1.0000000
|
|
G 1
|
|
1 0.5170000 1.0000000
|
|
H 1
|
|
1 1.0240000 1.0000000
|
|
|
|
HYDROGEN
|
|
S 9
|
|
1 0.013000 0.000706
|
|
2 0.029900 -0.002119
|
|
3 0.068770 0.057693
|
|
4 0.158170 0.230695
|
|
5 0.363792 0.277612
|
|
6 0.836721 0.169833
|
|
7 1.924458 0.097443
|
|
8 4.426254 0.029966
|
|
9 10.180385 -0.000452
|
|
S 1
|
|
1 0.122344 1.000000
|
|
S 1
|
|
1 0.402892 1.000000
|
|
S 1
|
|
1 0.715047 1.000000
|
|
S 1
|
|
1 1.379838 1.000000
|
|
P 9
|
|
1 0.003000 0.001242
|
|
2 0.007800 -0.000913
|
|
3 0.020281 -0.000054
|
|
4 0.052730 -0.000238
|
|
5 0.137097 -0.011530
|
|
6 0.356451 -0.018235
|
|
7 0.926774 -0.013929
|
|
8 2.409612 -0.009395
|
|
9 6.264991 -0.000347
|
|
P 1
|
|
1 0.784765 1.000000
|
|
P 1
|
|
1 0.173606 1.000000
|
|
P 1
|
|
1 0.513665 1.000000
|
|
D 1
|
|
1 2.917388 1.000000
|
|
D 1
|
|
1 0.466379 1.000000
|
|
D 1
|
|
1 1.132171 1.000000
|
|
F 1
|
|
1 1.649608 1.000000
|
|
F 1
|
|
1 0.793185 1.000000
|
|
G 1
|
|
1 1.606813 1.000000
|
|
S 1
|
|
1 0.0207000 1.0000000
|
|
P 1
|
|
1 0.0744000 1.0000000
|
|
D 1
|
|
1 0.1560000 1.0000000
|
|
F 1
|
|
1 0.2740000 1.0000000
|
|
G 1
|
|
1 0.5430000 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 9
|
|
1 0.074718 0.140225
|
|
2 0.160834 0.506746
|
|
3 0.346202 0.499893
|
|
4 0.745215 0.037301
|
|
5 1.604109 -0.284591
|
|
6 3.452917 0.024766
|
|
7 7.432561 0.001798
|
|
8 15.998924 -0.000314
|
|
9 34.438408 0.000088
|
|
S 1
|
|
1 0.082092 1.000000
|
|
S 1
|
|
1 0.195525 1.000000
|
|
S 1
|
|
1 0.434767 1.000000
|
|
S 1
|
|
1 1.027573 1.000000
|
|
P 9
|
|
1 0.050242 0.072095
|
|
2 0.102391 0.278735
|
|
3 0.208669 0.411034
|
|
4 0.425256 0.304724
|
|
5 0.866651 0.091727
|
|
6 1.766191 -0.057060
|
|
7 3.599410 -0.005103
|
|
8 7.335418 0.000328
|
|
9 14.949217 -0.000046
|
|
P 1
|
|
1 0.074159 1.000000
|
|
P 1
|
|
1 0.189382 1.000000
|
|
P 1
|
|
1 0.470798 1.000000
|
|
P 1
|
|
1 0.815677 1.000000
|
|
D 1
|
|
1 0.167800 1.000000
|
|
D 1
|
|
1 0.457307 1.000000
|
|
D 1
|
|
1 1.021650 1.000000
|
|
D 1
|
|
1 1.598720 1.000000
|
|
F 1
|
|
1 0.214751 1.000000
|
|
F 1
|
|
1 0.482380 1.000000
|
|
F 1
|
|
1 0.984966 1.000000
|
|
G 1
|
|
1 0.406484 1.000000
|
|
G 1
|
|
1 0.924507 1.000000
|
|
H 1
|
|
1 0.831913 1.000000
|
|
S 1
|
|
1 0.0335000 1.0000000
|
|
P 1
|
|
1 0.0253000 1.0000000
|
|
D 1
|
|
1 0.0624000 1.0000000
|
|
F 1
|
|
1 0.0950000 1.0000000
|
|
G 1
|
|
1 0.1840000 1.0000000
|
|
H 1
|
|
1 0.3720000 1.0000000
|
|
|
|
SILICON
|
|
S 9
|
|
1 0.059887 0.167492
|
|
2 0.130108 0.532550
|
|
3 0.282668 0.464290
|
|
4 0.614115 -0.002322
|
|
5 1.334205 -0.268234
|
|
6 2.898645 0.031921
|
|
7 6.297493 -0.000106
|
|
8 13.681707 -0.000145
|
|
9 29.724387 0.000067
|
|
S 1
|
|
1 0.075500 1.000000
|
|
S 1
|
|
1 0.196459 1.000000
|
|
S 1
|
|
1 0.424036 1.000000
|
|
S 1
|
|
1 0.920486 1.000000
|
|
P 9
|
|
1 0.036525 0.078761
|
|
2 0.076137 0.308331
|
|
3 0.158712 0.417773
|
|
4 0.330843 0.281676
|
|
5 0.689658 0.069876
|
|
6 1.437625 -0.056306
|
|
7 2.996797 0.000744
|
|
8 6.246966 -0.000259
|
|
9 13.022097 -0.000022
|
|
P 1
|
|
1 0.048136 1.000000
|
|
P 1
|
|
1 0.115813 1.000000
|
|
P 1
|
|
1 0.238594 1.000000
|
|
P 1
|
|
1 0.496918 1.000000
|
|
D 1
|
|
1 0.127945 1.000000
|
|
D 1
|
|
1 0.353096 1.000000
|
|
D 1
|
|
1 0.805426 1.000000
|
|
D 1
|
|
1 1.247695 1.000000
|
|
F 1
|
|
1 0.172876 1.000000
|
|
F 1
|
|
1 0.402208 1.000000
|
|
F 1
|
|
1 0.833081 1.000000
|
|
G 1
|
|
1 0.299885 1.000000
|
|
G 1
|
|
1 0.647054 1.000000
|
|
H 1
|
|
1 0.557542 1.000000
|
|
S 1
|
|
1 0.0260000 1.0000000
|
|
P 1
|
|
1 0.0192000 1.0000000
|
|
D 1
|
|
1 0.0468000 1.0000000
|
|
F 1
|
|
1 0.0735000 1.0000000
|
|
G 1
|
|
1 0.1510000 1.0000000
|
|
H 1
|
|
1 0.3230000 1.0000000
|
|
|
|
ARGON
|
|
S 9
|
|
1 0.147347 0.155473
|
|
2 0.312164 0.494617
|
|
3 0.661339 0.526705
|
|
4 1.401090 0.021986
|
|
5 2.968301 -0.338533
|
|
6 6.288539 0.056023
|
|
7 13.322677 -0.000115
|
|
8 28.224956 -0.000595
|
|
9 59.796402 0.000127
|
|
S 1
|
|
1 0.189594 1.000000
|
|
S 1
|
|
1 0.778040 1.000000
|
|
S 1
|
|
1 0.971266 1.000000
|
|
S 1
|
|
1 1.979612 1.000000
|
|
P 9
|
|
1 0.090580 0.079101
|
|
2 0.188085 0.260718
|
|
3 0.390548 0.395065
|
|
4 0.810953 0.334954
|
|
5 1.683902 0.107462
|
|
6 3.496535 -0.073657
|
|
7 7.260371 -0.001407
|
|
8 15.075781 0.001710
|
|
9 31.304069 -0.000275
|
|
P 1
|
|
1 0.133916 1.000000
|
|
P 1
|
|
1 0.356186 1.000000
|
|
P 1
|
|
1 0.833562 1.000000
|
|
P 1
|
|
1 1.430927 1.000000
|
|
D 1
|
|
1 0.268113 1.000000
|
|
D 1
|
|
1 0.697753 1.000000
|
|
D 1
|
|
1 1.185366 1.000000
|
|
D 1
|
|
1 2.118102 1.000000
|
|
F 1
|
|
1 0.422461 1.000000
|
|
F 1
|
|
1 0.973776 1.000000
|
|
F 1
|
|
1 2.020616 1.000000
|
|
G 1
|
|
1 0.695217 1.000000
|
|
G 1
|
|
1 1.690111 1.000000
|
|
H 1
|
|
1 1.258944 1.000000
|
|
S 1
|
|
1 0.0538000 1.0000000
|
|
P 1
|
|
1 0.0402000 1.0000000
|
|
D 1
|
|
1 0.1210000 1.0000000
|
|
F 1
|
|
1 0.2090000 1.0000000
|
|
G 1
|
|
1 0.3340000 1.0000000
|
|
H 1
|
|
1 0.7420000 1.0000000
|
|
|
|
SULFUR
|
|
S 9
|
|
1 0.095120 0.140074
|
|
2 0.202385 0.490942
|
|
3 0.430611 0.515297
|
|
4 0.916203 0.050320
|
|
5 1.949388 -0.298908
|
|
6 4.147674 0.019827
|
|
7 8.824926 0.007266
|
|
8 18.776623 -0.001602
|
|
9 39.950656 0.000271
|
|
S 1
|
|
1 0.113918 1.000000
|
|
S 1
|
|
1 0.282790 1.000000
|
|
S 1
|
|
1 0.626702 1.000000
|
|
S 1
|
|
1 1.338226 1.000000
|
|
P 9
|
|
1 0.057087 0.081938
|
|
2 0.115901 0.251826
|
|
3 0.235305 0.376344
|
|
4 0.477723 0.320902
|
|
5 0.969889 0.143779
|
|
6 1.969099 -0.045543
|
|
7 3.997726 -0.017191
|
|
8 8.116307 0.002580
|
|
9 16.477979 -0.000222
|
|
P 1
|
|
1 0.079101 1.000000
|
|
P 1
|
|
1 0.210632 1.000000
|
|
P 1
|
|
1 0.522537 1.000000
|
|
P 1
|
|
1 0.924454 1.000000
|
|
D 1
|
|
1 0.186546 1.000000
|
|
D 1
|
|
1 0.462328 1.000000
|
|
D 1
|
|
1 0.955579 1.000000
|
|
D 1
|
|
1 2.334308 1.000000
|
|
F 1
|
|
1 0.274343 1.000000
|
|
F 1
|
|
1 0.661568 1.000000
|
|
F 1
|
|
1 1.389533 1.000000
|
|
G 1
|
|
1 0.486698 1.000000
|
|
G 1
|
|
1 1.166495 1.000000
|
|
H 1
|
|
1 0.839494 1.000000
|
|
S 1
|
|
1 0.0420000 1.0000000
|
|
P 1
|
|
1 0.0294000 1.0000000
|
|
D 1
|
|
1 0.0794000 1.0000000
|
|
F 1
|
|
1 0.1188000 1.0000000
|
|
G 1
|
|
1 0.2200000 1.0000000
|
|
H 1
|
|
1 0.4720000 1.0000000
|
|
|
|
HELIUM
|
|
S 9
|
|
1 0.077786 0.012425
|
|
2 0.161528 0.128251
|
|
3 0.335425 0.282221
|
|
4 0.696535 0.292427
|
|
5 1.446408 0.215025
|
|
6 3.003576 0.125450
|
|
7 6.237154 0.064912
|
|
8 12.951926 0.038892
|
|
9 26.895662 0.002531
|
|
S 1
|
|
1 1.324312 1.000000
|
|
S 1
|
|
1 0.876976 1.000000
|
|
S 1
|
|
1 0.294075 1.000000
|
|
S 1
|
|
1 0.116506 1.000000
|
|
P 8
|
|
1 0.228528 -0.000116
|
|
2 0.422019 2.116950
|
|
3 0.779333 -2.182954
|
|
4 1.439180 1.545850
|
|
5 2.657706 -0.879477
|
|
6 4.907934 0.469710
|
|
7 9.063386 -0.224631
|
|
8 16.737180 0.098422
|
|
P 1
|
|
1 6.741009 1.000000
|
|
P 1
|
|
1 2.647340 1.000000
|
|
P 1
|
|
1 0.893850 1.000000
|
|
D 1
|
|
1 1.842278 1.000000
|
|
D 1
|
|
1 2.175208 1.000000
|
|
D 1
|
|
1 4.285515 1.000000
|
|
F 1
|
|
1 0.749734 1.000000
|
|
F 1
|
|
1 1.632074 1.000000
|
|
G 1
|
|
1 0.623669 1.000000
|
|
S 1
|
|
1 0.0466400 1.0000000
|
|
P 1
|
|
1 0.1400000 1.0000000
|
|
D 1
|
|
1 0.2892000 1.0000000
|
|
F 1
|
|
1 0.5345000 1.0000000
|
|
G 1
|
|
1 0.7899000 1.0000000
|
|
|
|
|