mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-05 19:05:59 +02:00
1304 lines
25 KiB
Plaintext
1304 lines
25 KiB
Plaintext
CARBON
|
|
S 9 1.00
|
|
1 13.073594 0.0051583
|
|
2 6.541187 0.0603424
|
|
3 4.573411 -0.1978471
|
|
4 1.637494 -0.0810340
|
|
5 0.819297 0.2321726
|
|
6 0.409924 0.2914643
|
|
7 0.231300 0.4336405
|
|
8 0.102619 0.2131940
|
|
9 0.051344 0.0049848
|
|
S 1 1.00
|
|
1 0.127852 1.000000
|
|
P 9 1.00
|
|
1 9.934169 0.0209076
|
|
2 3.886955 0.0572698
|
|
3 1.871016 0.1122682
|
|
4 0.935757 0.2130082
|
|
5 0.468003 0.2835815
|
|
6 0.239473 0.3011207
|
|
7 0.117063 0.2016934
|
|
8 0.058547 0.0453575
|
|
9 0.029281 0.0029775
|
|
P 1 1.00
|
|
1 0.149161 1.000000
|
|
D 1 1.00
|
|
1 0.561160 1.000000
|
|
|
|
CHLORINE
|
|
S 10 1.000
|
|
1 0.122096 0.175451
|
|
2 0.289394 0.607210
|
|
3 0.657228 0.465346
|
|
4 1.167709 -0.079460
|
|
5 2.719209 -0.339622
|
|
6 5.564288 0.092975
|
|
7 11.667080 -0.010906
|
|
8 25.009418 -0.000807
|
|
9 53.798061 -0.000189
|
|
10 99.938947 0.000063
|
|
S 1 1.000
|
|
1 0.116260 1.000
|
|
P 10 1.000
|
|
1 0.075272 0.093475
|
|
2 0.177298 0.343672
|
|
3 0.389880 0.404212
|
|
4 0.775457 0.251867
|
|
5 1.391339 0.073840
|
|
6 3.017894 -0.068164
|
|
7 6.140684 0.014679
|
|
8 12.639835 0.000722
|
|
9 26.439040 -0.001040
|
|
10 52.945707 -0.000037
|
|
P 1 1.000
|
|
1 0.163092 1.000
|
|
D 1 1.000
|
|
1 0.636871 1.000
|
|
|
|
COBALT
|
|
S 13 1.000
|
|
1 90.138338 0.000870
|
|
2 46.360154 -0.012889
|
|
3 23.733997 0.114398
|
|
4 14.381697 -0.098019
|
|
5 8.774183 -0.352394
|
|
6 4.485868 -0.094570
|
|
7 2.536663 0.500662
|
|
8 1.239271 0.608796
|
|
9 0.599131 0.189026
|
|
10 0.224507 0.005508
|
|
11 0.124709 -0.000242
|
|
12 0.060740 -0.000070
|
|
13 0.028274 0.000031
|
|
S 13 1.000
|
|
1 90.138338 -0.000171
|
|
2 46.360154 0.002859
|
|
3 23.733997 -0.027465
|
|
4 14.381697 0.026028
|
|
5 8.774183 0.087563
|
|
6 4.485868 0.018143
|
|
7 2.536663 -0.134608
|
|
8 1.239271 -0.233508
|
|
9 0.599131 -0.163697
|
|
10 0.224507 0.120841
|
|
11 0.124709 0.394955
|
|
12 0.060740 0.509928
|
|
13 0.028274 0.150457
|
|
S 13 1.000
|
|
1 90.138338 -0.000093
|
|
2 46.360154 0.004385
|
|
3 23.733997 -0.052442
|
|
4 14.381697 0.044798
|
|
5 8.774183 0.213744
|
|
6 4.485868 -0.005708
|
|
7 2.536663 -0.327530
|
|
8 1.239271 -0.679295
|
|
9 0.599131 0.252601
|
|
10 0.224507 1.215183
|
|
11 0.124709 0.250644
|
|
12 0.060740 -0.593655
|
|
13 0.028274 -0.588728
|
|
S 1 1.000
|
|
1 0.028274 1.0
|
|
S 1 1.000
|
|
1 0.014 1.0
|
|
P 13 1.000
|
|
1 139.014951 0.000085
|
|
2 71.647198 -0.000721
|
|
3 37.453971 0.006545
|
|
4 20.948358 -0.009990
|
|
5 13.091607 -0.084075
|
|
6 6.797915 0.009770
|
|
7 3.804866 0.282493
|
|
8 1.960048 0.436288
|
|
9 1.003909 0.313331
|
|
10 0.508607 0.089041
|
|
11 0.234227 0.007472
|
|
12 0.083922 0.000983
|
|
13 0.040103 0.000275
|
|
P 13 1.000
|
|
1 139.014951 0.000025
|
|
2 71.647198 -0.000075
|
|
3 37.453971 -0.000603
|
|
4 20.948358 0.000027
|
|
5 13.091607 0.022667
|
|
6 6.797915 -0.011149
|
|
7 3.804866 -0.056513
|
|
8 1.960048 -0.127222
|
|
9 1.003909 -0.059476
|
|
10 0.508607 -0.037982
|
|
11 0.234227 0.352856
|
|
12 0.083922 0.508744
|
|
13 0.040103 0.292061
|
|
P 13 1.000
|
|
1 139.014951 -0.000240
|
|
2 71.647198 0.001541
|
|
3 37.453971 -0.009509
|
|
4 20.948358 0.025569
|
|
5 13.091607 0.060650
|
|
6 6.797915 -0.016616
|
|
7 3.804866 -0.429847
|
|
8 1.960048 -0.412446
|
|
9 1.003909 0.088445
|
|
10 0.508607 1.072784
|
|
11 0.234227 0.014565
|
|
12 0.083922 -0.720502
|
|
13 0.040103 -0.024392
|
|
P 1 1.000
|
|
1 0.040103 1.0
|
|
P 1 1.000
|
|
1 0.019 1.0
|
|
D 11 1.000
|
|
1 160.454443 0.000034
|
|
2 52.961426 0.006240
|
|
3 27.614188 0.034177
|
|
4 12.737767 0.082700
|
|
5 6.178095 0.177253
|
|
6 3.025327 0.264353
|
|
7 1.472888 0.292424
|
|
8 0.714500 0.249507
|
|
9 0.348985 0.171514
|
|
10 0.173869 0.082044
|
|
11 0.086676 0.040249
|
|
D 11 1.000
|
|
1 160.454443 -0.000033
|
|
2 52.961426 -0.007451
|
|
3 27.614188 -0.039607
|
|
4 12.737767 -0.100623
|
|
5 6.178095 -0.216952
|
|
6 3.025327 -0.284736
|
|
7 1.472888 -0.128478
|
|
8 0.714500 0.176611
|
|
9 0.348985 0.374429
|
|
10 0.173869 0.291413
|
|
11 0.086676 0.196435
|
|
D 1 1.000
|
|
1 0.086676 1.0
|
|
D 1 1.000
|
|
1 0.043 1.0
|
|
F 1 1.000
|
|
1 0.557366 1.0
|
|
F 1 1.000
|
|
1 2.011165 1.0
|
|
|
|
CHROMIUM
|
|
S 13 1.000
|
|
1 73.977737 0.000864
|
|
2 37.684349 -0.011595
|
|
3 19.278723 0.090467
|
|
4 12.130763 -0.024837
|
|
5 7.453002 -0.330407
|
|
6 3.756296 -0.200598
|
|
7 2.084137 0.449766
|
|
8 0.993314 0.647575
|
|
9 0.483094 0.229025
|
|
10 0.225854 0.009217
|
|
11 0.115338 0.001132
|
|
12 0.052134 -0.000367
|
|
13 0.023679 0.000092
|
|
S 13 1.000
|
|
1 73.977737 -0.000183
|
|
2 37.684349 0.002704
|
|
3 19.278723 -0.022650
|
|
4 12.130763 0.007181
|
|
5 7.453002 0.087705
|
|
6 3.756296 0.047616
|
|
7 2.084137 -0.125672
|
|
8 0.993314 -0.244571
|
|
9 0.483094 -0.198419
|
|
10 0.225854 0.030889
|
|
11 0.115338 0.423935
|
|
12 0.052134 0.576941
|
|
13 0.023679 0.148323
|
|
S 13 1.000
|
|
1 73.977737 -0.000327
|
|
2 37.684349 0.005309
|
|
3 19.278723 -0.046905
|
|
4 12.130763 0.015411
|
|
5 7.453002 0.191697
|
|
6 3.756296 0.099759
|
|
7 2.084137 -0.338994
|
|
8 0.993314 -0.695806
|
|
9 0.483094 -0.007315
|
|
10 0.225854 1.118599
|
|
11 0.115338 0.717257
|
|
12 0.052134 -0.868565
|
|
13 0.023679 -0.467186
|
|
S 1 1.000
|
|
1 0.023679 1.0
|
|
S 1 1.000
|
|
1 0.011 1.0
|
|
P 13 1.000
|
|
1 101.951240 0.000088
|
|
2 52.309865 -0.000747
|
|
3 27.142574 0.007135
|
|
4 15.066862 -0.014702
|
|
5 9.693669 -0.073353
|
|
6 4.985710 0.012007
|
|
7 2.761266 0.283117
|
|
8 1.417673 0.440786
|
|
9 0.728201 0.306775
|
|
10 0.378189 0.081804
|
|
11 0.189359 0.008839
|
|
12 0.072301 0.001022
|
|
13 0.037471 0.000325
|
|
P 13 1.000
|
|
1 101.951240 0.000028
|
|
2 52.309865 -0.000085
|
|
3 27.142574 -0.000751
|
|
4 15.066862 0.000844
|
|
5 9.693669 0.022656
|
|
6 4.985710 -0.012781
|
|
7 2.761266 -0.062386
|
|
8 1.417673 -0.143581
|
|
9 0.728201 -0.062281
|
|
10 0.378189 -0.054471
|
|
11 0.189359 0.377135
|
|
12 0.072301 0.471633
|
|
13 0.037471 0.311624
|
|
P 13 1.000
|
|
1 101.951240 -0.000137
|
|
2 52.309865 0.000932
|
|
3 27.142574 -0.006845
|
|
4 15.066862 0.019831
|
|
5 9.693669 0.043647
|
|
6 4.985710 -0.019289
|
|
7 2.761266 -0.281187
|
|
8 1.417673 -0.370298
|
|
9 0.728201 -0.199873
|
|
10 0.378189 1.028552
|
|
11 0.189359 0.423711
|
|
12 0.072301 -0.800926
|
|
13 0.037471 -0.141910
|
|
P 1 1.000
|
|
1 0.037471 1.0
|
|
P 1 1.000
|
|
1 0.018 1.0
|
|
D 11 1.000
|
|
1 120.683729 -0.000006
|
|
2 42.646591 0.003111
|
|
3 21.154405 0.028641
|
|
4 9.708242 0.076222
|
|
5 4.614990 0.170595
|
|
6 2.243726 0.266908
|
|
7 1.086491 0.311039
|
|
8 0.524700 0.267312
|
|
9 0.255752 0.163336
|
|
10 0.121497 0.062782
|
|
11 0.054339 0.007872
|
|
D 11 1.000
|
|
1 120.683729 0.000017
|
|
2 42.646591 -0.003576
|
|
3 21.154405 -0.031476
|
|
4 9.708242 -0.087583
|
|
5 4.614990 -0.195740
|
|
6 2.243726 -0.270132
|
|
7 1.086491 -0.170034
|
|
8 0.524700 0.143412
|
|
9 0.255752 0.408687
|
|
10 0.121497 0.370257
|
|
11 0.054339 0.123112
|
|
D 1 1.000
|
|
1 0.054339 1.0
|
|
D 1 1.000
|
|
1 0.026 1.0
|
|
F 1 1.000
|
|
1 0.311720 1.0
|
|
F 1 1.000
|
|
1 1.112997 1.0
|
|
|
|
FLUORINE
|
|
S 9
|
|
1 71.1739093 -0.0000571
|
|
2 33.3990384 0.0003627
|
|
3 15.6728186 0.0095329
|
|
4 7.35462020 -0.1270651
|
|
5 3.45122590 0.0115271
|
|
6 1.61952080 0.2905840
|
|
7 0.75997570 0.4485667
|
|
8 0.35662590 0.3123056
|
|
9 0.16735010 0.0656252
|
|
S 1
|
|
1 0.344569 1.000000
|
|
P 9
|
|
1 27.8630509 0.0037577
|
|
2 13.6624747 0.0434953
|
|
3 6.69931000 0.0930502
|
|
4 3.28496520 0.1772930
|
|
5 1.61076240 0.2617590
|
|
6 0.78982740 0.2896868
|
|
7 0.38728700 0.2433414
|
|
8 0.18990380 0.1254957
|
|
9 0.09311810 0.0268434
|
|
P 1
|
|
1 0.364831 1.000000
|
|
D 1
|
|
1 1.722479 1.000000
|
|
|
|
IRON
|
|
S 13 1.000
|
|
1 84.322332 0.000785
|
|
2 44.203528 -0.012781
|
|
3 23.288963 0.104635
|
|
4 13.385163 -0.119385
|
|
5 7.518052 -0.339804
|
|
6 4.101835 -0.049994
|
|
7 2.253571 0.476955
|
|
8 1.134924 0.593222
|
|
9 0.561550 0.200151
|
|
10 0.201961 0.008591
|
|
11 0.108698 -0.002188
|
|
12 0.053619 0.000677
|
|
13 0.025823 -0.000144
|
|
S 13 1.000
|
|
1 84.322332 -0.000162
|
|
2 44.203528 0.002921
|
|
3 23.288963 -0.025466
|
|
4 13.385163 0.031182
|
|
5 7.518052 0.086849
|
|
6 4.101835 0.006846
|
|
7 2.253571 -0.131856
|
|
8 1.134924 -0.227746
|
|
9 0.561550 -0.173079
|
|
10 0.201961 0.136142
|
|
11 0.108698 0.434013
|
|
12 0.053619 0.477555
|
|
13 0.025823 0.128804
|
|
S 13 1.000
|
|
1 84.322332 0.000002
|
|
2 44.203528 0.004103
|
|
3 23.288963 -0.046840
|
|
4 13.385163 0.052833
|
|
5 7.518052 0.218094
|
|
6 4.101835 -0.044999
|
|
7 2.253571 -0.287386
|
|
8 1.134924 -0.713220
|
|
9 0.561550 0.249174
|
|
10 0.201961 1.299872
|
|
11 0.108698 0.192119
|
|
12 0.053619 -0.658616
|
|
13 0.025823 -0.521047
|
|
S 1 1.000
|
|
1 0.025823 1.0
|
|
S 1 1.000
|
|
1 0.012 1.0
|
|
P 13 1.000
|
|
1 125.092775 0.000056
|
|
2 65.211589 -0.000572
|
|
3 34.437599 0.007388
|
|
4 18.930704 -0.028481
|
|
5 10.873415 -0.063005
|
|
6 6.012172 0.024855
|
|
7 3.372205 0.277474
|
|
8 1.768641 0.425386
|
|
9 0.914516 0.314145
|
|
10 0.460895 0.090422
|
|
11 0.204490 0.006977
|
|
12 0.074741 0.001154
|
|
13 0.035671 0.000303
|
|
P 13 1.000
|
|
1 125.092775 0.000025
|
|
2 65.211589 -0.000070
|
|
3 34.437599 -0.001042
|
|
4 18.930704 0.005127
|
|
5 10.873415 0.018404
|
|
6 6.012172 -0.014692
|
|
7 3.372205 -0.061307
|
|
8 1.768641 -0.128638
|
|
9 0.914516 -0.070637
|
|
10 0.460895 -0.016314
|
|
11 0.204490 0.380702
|
|
12 0.074741 0.523071
|
|
13 0.035671 0.235765
|
|
P 13 1.000
|
|
1 125.092775 -0.000197
|
|
2 65.211589 0.001251
|
|
3 34.437599 -0.009154
|
|
4 18.930704 0.038201
|
|
5 10.873415 0.043097
|
|
6 6.012172 -0.029475
|
|
7 3.372205 -0.426996
|
|
8 1.768641 -0.394840
|
|
9 0.914516 0.077230
|
|
10 0.460895 1.119881
|
|
11 0.204490 -0.066494
|
|
12 0.074741 -0.721583
|
|
13 0.035671 -0.005695
|
|
P 1 1.000
|
|
1 0.035671 1.0
|
|
P 1 1.000
|
|
1 0.017 1.0
|
|
D 11 1.000
|
|
1 152.736742 0.000029
|
|
2 50.772485 0.005238
|
|
3 26.253589 0.029325
|
|
4 12.137022 0.074901
|
|
5 5.853719 0.163411
|
|
6 2.856224 0.251057
|
|
7 1.386132 0.287603
|
|
8 0.670802 0.251862
|
|
9 0.330280 0.186736
|
|
10 0.170907 0.093570
|
|
11 0.086794 0.073811
|
|
D 11 1.000
|
|
1 152.736742 -0.000026
|
|
2 50.772485 -0.006329
|
|
3 26.253589 -0.034398
|
|
4 12.137022 -0.091765
|
|
5 5.853719 -0.201592
|
|
6 2.856224 -0.283930
|
|
7 1.386132 -0.161981
|
|
8 0.670802 0.128822
|
|
9 0.330280 0.360160
|
|
10 0.170907 0.277592
|
|
11 0.086794 0.261403
|
|
D 1 1.000
|
|
1 0.086794 1.0
|
|
D 1 1.000
|
|
1 0.04 1.0
|
|
F 1 1.000
|
|
1 0.463696 1.0
|
|
F 1 1.000
|
|
1 1.696126 1.0
|
|
|
|
MANGANESE
|
|
S 13 1.000
|
|
1 76.015816 0.000992
|
|
2 39.287425 -0.014765
|
|
3 20.413997 0.120351
|
|
4 12.220632 -0.123547
|
|
5 7.180198 -0.319950
|
|
6 3.850598 -0.106021
|
|
7 2.142243 0.472317
|
|
8 1.049440 0.620499
|
|
9 0.508652 0.204890
|
|
10 0.192102 0.005983
|
|
11 0.108912 -0.000130
|
|
12 0.053405 -0.000175
|
|
13 0.025223 0.000059
|
|
S 13 1.000
|
|
1 76.015816 -0.000199
|
|
2 39.287425 0.003344
|
|
3 20.413997 -0.029317
|
|
4 12.220632 0.031960
|
|
5 7.180198 0.083084
|
|
6 3.850598 0.021364
|
|
7 2.142243 -0.129827
|
|
8 1.049440 -0.238808
|
|
9 0.508652 -0.180485
|
|
10 0.192102 0.109481
|
|
11 0.108912 0.404375
|
|
12 0.053405 0.517748
|
|
13 0.025223 0.148273
|
|
S 13 1.000
|
|
1 76.015816 -0.000091
|
|
2 39.287425 0.005358
|
|
3 20.413997 -0.058289
|
|
4 12.220632 0.056077
|
|
5 7.180198 0.227722
|
|
6 3.850598 -0.008293
|
|
7 2.142243 -0.320247
|
|
8 1.049440 -0.812449
|
|
9 0.508652 0.324723
|
|
10 0.192102 1.446872
|
|
11 0.108912 0.022988
|
|
12 0.053405 -0.677035
|
|
13 0.025223 -0.454415
|
|
S 1 1.000
|
|
1 0.025223 1.0
|
|
S 1 1.000
|
|
1 0.012 1.0
|
|
P 13 1.000
|
|
1 113.478683 0.000103
|
|
2 58.149046 -0.000896
|
|
3 30.029824 0.008851
|
|
4 16.750395 -0.019576
|
|
5 10.714033 -0.069249
|
|
6 5.558478 0.011297
|
|
7 3.080496 0.282218
|
|
8 1.582818 0.438781
|
|
9 0.810731 0.309937
|
|
10 0.413383 0.083951
|
|
11 0.195719 0.007553
|
|
12 0.072184 0.001106
|
|
13 0.035923 0.000285
|
|
P 13 1.000
|
|
1 113.478683 0.000021
|
|
2 58.149046 -0.000034
|
|
3 30.029824 -0.001184
|
|
4 16.750395 0.002162
|
|
5 10.714033 0.020978
|
|
6 5.558478 -0.011826
|
|
7 3.080496 -0.062380
|
|
8 1.582818 -0.137615
|
|
9 0.810731 -0.065755
|
|
10 0.413383 -0.033911
|
|
11 0.195719 0.382515
|
|
12 0.072184 0.508959
|
|
13 0.035923 0.257840
|
|
P 13 1.000
|
|
1 113.478683 -0.000200
|
|
2 58.149046 0.001371
|
|
3 30.029824 -0.010181
|
|
4 16.750395 0.030762
|
|
5 10.714033 0.045983
|
|
6 5.558478 -0.017031
|
|
7 3.080496 -0.397037
|
|
8 1.582818 -0.418005
|
|
9 0.810731 0.073119
|
|
10 0.413383 1.095819
|
|
11 0.195719 0.003833
|
|
12 0.072184 -0.756970
|
|
13 0.035923 -0.040676
|
|
P 1 1.000
|
|
1 0.035923 1.0
|
|
P 1 1.000
|
|
1 0.017 1.0
|
|
D 11 1.000
|
|
1 132.688043 0.000030
|
|
2 45.257740 0.005308
|
|
3 23.264934 0.029187
|
|
4 10.604446 0.076880
|
|
5 5.075071 0.168742
|
|
6 2.470085 0.256971
|
|
7 1.206045 0.289895
|
|
8 0.590669 0.257087
|
|
9 0.292045 0.181613
|
|
10 0.149158 0.089726
|
|
11 0.076548 0.034455
|
|
D 11 1.000
|
|
1 132.688043 -0.000021
|
|
2 45.257740 -0.005463
|
|
3 23.264934 -0.029079
|
|
4 10.604446 -0.079946
|
|
5 5.075071 -0.174638
|
|
6 2.470085 -0.253480
|
|
7 1.206045 -0.173991
|
|
8 0.590669 0.045744
|
|
9 0.292045 0.346287
|
|
10 0.149158 0.263668
|
|
11 0.076548 0.370832
|
|
D 1 1.000
|
|
1 0.076548 1.0
|
|
D 1 1.000
|
|
1 0.03 1.0
|
|
F 1 1.000
|
|
1 0.374592 1.0
|
|
F 1 1.000
|
|
1 1.361579 1.0
|
|
|
|
NICKEL
|
|
S 13 1.000
|
|
1 97.609231 0.000688
|
|
2 51.795589 -0.014336
|
|
3 27.566909 0.121035
|
|
4 15.531444 -0.144503
|
|
5 8.990857 -0.360791
|
|
6 4.804810 -0.003243
|
|
7 2.574616 0.497736
|
|
8 1.332789 0.552240
|
|
9 0.678890 0.196852
|
|
10 0.231285 0.010794
|
|
11 0.120013 -0.003782
|
|
12 0.057871 0.001393
|
|
13 0.027793 -0.000334
|
|
S 13 1.000
|
|
1 97.609231 -0.000136
|
|
2 51.795589 0.003181
|
|
3 27.566909 -0.028405
|
|
4 15.531444 0.036601
|
|
5 8.990857 0.086336
|
|
6 4.804810 -0.001113
|
|
7 2.574616 -0.136410
|
|
8 1.332789 -0.206882
|
|
9 0.678890 -0.163365
|
|
10 0.231285 0.143310
|
|
11 0.120013 0.450561
|
|
12 0.057871 0.458900
|
|
13 0.027793 0.116636
|
|
S 13 1.000
|
|
1 97.609231 -0.000144
|
|
2 51.795589 0.003299
|
|
3 27.566909 -0.029379
|
|
4 15.531444 0.038039
|
|
5 8.990857 0.088752
|
|
6 4.804810 -0.001605
|
|
7 2.574616 -0.142926
|
|
8 1.332789 -0.206444
|
|
9 0.678890 -0.160922
|
|
10 0.231285 0.137129
|
|
11 0.120013 0.452051
|
|
12 0.057871 0.453964
|
|
13 0.027793 0.122926
|
|
S 1 1.000
|
|
1 0.027793 1.0
|
|
S 1 1.000
|
|
1 0.013 1.0
|
|
P 13 1.000
|
|
1 148.055334 0.000088
|
|
2 72.086134 -0.001119
|
|
3 34.462396 0.021186
|
|
4 19.703322 -0.070032
|
|
5 15.218321 -0.047471
|
|
6 7.500730 0.023137
|
|
7 4.198271 0.275852
|
|
8 2.159830 0.433799
|
|
9 1.103715 0.310152
|
|
10 0.573058 0.089124
|
|
11 0.296213 0.010970
|
|
12 0.087733 0.001132
|
|
13 0.036681 0.000101
|
|
P 13 1.000
|
|
1 148.055334 0.000055
|
|
2 72.086134 -0.000191
|
|
3 34.462396 -0.002043
|
|
4 19.703322 0.003428
|
|
5 15.218321 0.023890
|
|
6 7.500730 -0.019526
|
|
7 4.198271 -0.041199
|
|
8 2.159830 -0.138172
|
|
9 1.103715 -0.018608
|
|
10 0.573058 -0.118437
|
|
11 0.296213 0.355825
|
|
12 0.087733 0.604126
|
|
13 0.036681 0.252636
|
|
P 13 1.000
|
|
1 148.055334 -0.000165
|
|
2 72.086134 0.001444
|
|
3 34.462396 -0.022779
|
|
4 19.703322 0.103668
|
|
5 15.218321 -0.002949
|
|
6 7.500730 -0.008709
|
|
7 4.198271 -0.449059
|
|
8 2.159830 -0.387352
|
|
9 1.103715 0.075969
|
|
10 0.573058 1.025025
|
|
11 0.296213 0.064695
|
|
12 0.087733 -0.729963
|
|
13 0.036681 -0.002806
|
|
P 1 1.000
|
|
1 0.036681 1.0
|
|
P 1 1.000
|
|
1 0.018 1.0
|
|
D 11 1.000
|
|
1 177.801510 -0.000015
|
|
2 61.108038 0.002224
|
|
3 30.508234 0.026045
|
|
4 14.144383 0.092837
|
|
5 6.846193 0.186362
|
|
6 3.363485 0.268726
|
|
7 1.645977 0.295256
|
|
8 0.795663 0.251833
|
|
9 0.384212 0.161292
|
|
10 0.189273 0.070970
|
|
11 0.091549 0.022879
|
|
D 11 1.000
|
|
1 177.801510 0.000016
|
|
2 61.108038 -0.002556
|
|
3 30.508234 -0.029764
|
|
4 14.144383 -0.108691
|
|
5 6.846193 -0.223408
|
|
6 3.363485 -0.283618
|
|
7 1.645977 -0.120676
|
|
8 0.795663 0.193509
|
|
9 0.384212 0.377891
|
|
10 0.189273 0.297292
|
|
11 0.091549 0.174221
|
|
D 1 1.000
|
|
1 0.091549 1.0
|
|
D 1 1.000
|
|
1 0.04 1.0
|
|
F 1 1.000
|
|
1 0.665953 1.0
|
|
F 1 1.000
|
|
1 2.380651 1.0
|
|
|
|
OXYGEN
|
|
S 9 1
|
|
1 54.775216 -0.0012444
|
|
2 25.616801 0.0107330
|
|
3 11.980245 0.0018889
|
|
4 6.992317 -0.1742537
|
|
5 2.620277 0.0017622
|
|
6 1.225429 0.3161846
|
|
7 0.577797 0.4512023
|
|
8 0.268022 0.3121534
|
|
9 0.125346 0.0511167
|
|
S 1 1
|
|
1 0.258551 1.0000000
|
|
P 9 1
|
|
1 22.217266 0.0104866
|
|
2 10.74755 0.0366435
|
|
3 5.315785 0.0803674
|
|
4 2.660761 0.1627010
|
|
5 1.331816 0.2377791
|
|
6 0.678626 0.2811422
|
|
7 0.333673 0.2643189
|
|
8 0.167017 0.1466014
|
|
9 0.083598 0.0458145
|
|
P 1 1
|
|
1 0.267865 1.0000000
|
|
D 1 1
|
|
1 1.232753 1.0000000
|
|
|
|
SULFUR
|
|
s 11
|
|
1 315.24967840 0.000233
|
|
2 141.17315500 -0.000557
|
|
3 63.21928635 0.007846
|
|
4 28.31046857 -0.139746
|
|
5 12.67781838 0.011705
|
|
6 5.67730197 0.400954
|
|
7 2.54237414 0.562552
|
|
8 1.13851021 0.135102
|
|
9 0.50984058 0.004551
|
|
10 0.22831365 0.000131
|
|
11 0.10224200 0.000385
|
|
s 11
|
|
1 315.24967840 -0.000035
|
|
2 141.17315500 -0.000046
|
|
3 63.21928635 -0.001545
|
|
4 28.31046857 0.046561
|
|
5 12.67781838 -0.007204
|
|
6 5.67730197 -0.163807
|
|
7 2.54237414 -0.356328
|
|
8 1.13851021 -0.102388
|
|
9 0.50984058 0.476460
|
|
10 0.22831365 0.568771
|
|
11 0.10224200 0.183715
|
|
s 1
|
|
1 0.152826 1.000000
|
|
p 11
|
|
1 105.77262714 -0.000130
|
|
2 50.58545925 0.016880
|
|
3 24.19235256 0.158150
|
|
4 11.56992407 0.258667
|
|
5 5.53328341 0.356166
|
|
6 2.64627711 0.294147
|
|
7 1.26557453 0.091060
|
|
8 0.60525743 0.007367
|
|
9 0.28946265 0.000547
|
|
10 0.13843469 0.000553
|
|
11 0.06620600 -0.000031
|
|
p 11
|
|
1 105.77262714 -0.000224
|
|
2 50.58545925 0.005129
|
|
3 24.19235256 0.038613
|
|
4 11.56992407 0.068551
|
|
5 5.53328341 0.100274
|
|
6 2.64627711 0.091605
|
|
7 1.26557453 -0.063653
|
|
8 0.60525743 -0.290231
|
|
9 0.28946265 -0.414484
|
|
10 0.13843469 -0.297929
|
|
11 0.06620600 -0.101003
|
|
p 1
|
|
1 0.152826 1.000000
|
|
d 1
|
|
1 0.481035 1.000000
|
|
|
|
SCANDIUM
|
|
S 13 1.000
|
|
1 66.885341 0.000530
|
|
2 33.819599 -0.004820
|
|
3 18.254490 0.001497
|
|
4 11.808446 0.125425
|
|
5 6.900398 -0.270066
|
|
6 3.228933 -0.326605
|
|
7 1.773981 0.289735
|
|
8 0.840523 0.630457
|
|
9 0.472620 0.269883
|
|
10 0.314717 0.139047
|
|
11 0.100371 0.008111
|
|
12 0.048701 -0.002666
|
|
13 0.022635 0.000614
|
|
S 13 1.000
|
|
1 66.885341 -0.000134
|
|
2 33.819599 0.001271
|
|
3 18.254490 -0.000752
|
|
4 11.808446 -0.033037
|
|
5 6.900398 0.075355
|
|
6 3.228933 0.090312
|
|
7 1.773981 -0.089219
|
|
8 0.840523 -0.216505
|
|
9 0.472620 -0.176500
|
|
10 0.314717 -0.131181
|
|
11 0.100371 0.341614
|
|
12 0.048701 0.608966
|
|
13 0.022635 0.240473
|
|
S 13 1.000
|
|
1 66.885341 -0.000687
|
|
2 33.819599 0.005444
|
|
3 18.254490 -0.015884
|
|
4 11.808446 -0.032814
|
|
5 6.900398 0.108358
|
|
6 3.228933 0.235631
|
|
7 1.773981 -0.311150
|
|
8 0.840523 -0.234723
|
|
9 0.472620 -1.200718
|
|
10 0.314717 1.048196
|
|
11 0.100371 1.607623
|
|
12 0.048701 -0.643134
|
|
13 0.022635 -0.837339
|
|
S 1 1.000
|
|
1 0.022635 1.0
|
|
S 1 1.000
|
|
1 0.011 1.0
|
|
P 13 1.000
|
|
1 77.687965 0.000088
|
|
2 39.720143 -0.000755
|
|
3 20.588415 0.006537
|
|
4 11.552484 -0.005944
|
|
5 7.633071 -0.070539
|
|
6 3.765354 -0.014599
|
|
7 2.056424 0.249676
|
|
8 1.048311 0.436532
|
|
9 0.549190 0.325322
|
|
10 0.304981 0.103373
|
|
11 0.166817 0.018978
|
|
12 0.061588 0.001353
|
|
13 0.024836 0.000122
|
|
P 13 1.000
|
|
1 77.687965 0.000012
|
|
2 39.720143 0.000002
|
|
3 20.588415 -0.000950
|
|
4 11.552484 -0.000472
|
|
5 7.633071 0.021251
|
|
6 3.765354 -0.002758
|
|
7 2.056424 -0.060262
|
|
8 1.048311 -0.141394
|
|
9 0.549190 -0.081787
|
|
10 0.304981 -0.099327
|
|
11 0.166817 0.309280
|
|
12 0.061588 0.623105
|
|
13 0.024836 0.261500
|
|
P 13 1.000
|
|
1 77.687965 -0.000053
|
|
2 39.720143 0.000499
|
|
3 20.588415 -0.004884
|
|
4 11.552484 0.005449
|
|
5 7.633071 0.055621
|
|
6 3.765354 0.002727
|
|
7 2.056424 -0.232938
|
|
8 1.048311 -0.500050
|
|
9 0.549190 -0.218611
|
|
10 0.304981 0.886574
|
|
11 0.166817 0.657112
|
|
12 0.061588 -0.824086
|
|
13 0.024836 -0.171436
|
|
P 1 1.000
|
|
1 0.024836 1.0
|
|
P 1 1.000
|
|
1 0.012 1.0
|
|
D 11 1.000
|
|
1 60.996922 0.000056
|
|
2 22.088926 0.005065
|
|
3 10.187383 0.031740
|
|
4 4.631390 0.082146
|
|
5 2.148130 0.159084
|
|
6 1.015784 0.228110
|
|
7 0.487874 0.244131
|
|
8 0.247348 0.234199
|
|
9 0.129854 0.196760
|
|
10 0.062998 0.212891
|
|
11 0.021310 0.072798
|
|
D 11 1.000
|
|
1 60.996922 -0.000073
|
|
2 22.088926 -0.006086
|
|
3 10.187383 -0.038466
|
|
4 4.631390 -0.100226
|
|
5 2.148130 -0.193890
|
|
6 1.015784 -0.253318
|
|
7 0.487874 -0.214480
|
|
8 0.247348 0.054136
|
|
9 0.129854 0.267168
|
|
10 0.062998 0.517020
|
|
11 0.021310 0.163524
|
|
D 1 1.000
|
|
1 0.021310 1.0
|
|
D 1 1.000
|
|
1 0.01 1.0
|
|
F 1 1.000
|
|
1 0.083504 1.0
|
|
F 1 1.000
|
|
1 0.279955 1.0
|
|
|
|
TITANIUM
|
|
S 13 1.000
|
|
1 68.910511 0.000616
|
|
2 33.720700 -0.007501
|
|
3 18.159676 0.012218
|
|
4 12.419305 0.144739
|
|
5 7.532195 -0.328621
|
|
6 3.504444 -0.317517
|
|
7 1.910727 0.357422
|
|
8 0.888840 0.671406
|
|
9 0.447198 0.282226
|
|
10 0.281192 0.038673
|
|
11 0.100258 0.004559
|
|
12 0.046525 -0.001565
|
|
13 0.021840 0.000398
|
|
S 13 1.000
|
|
1 68.910511 -0.000156
|
|
2 33.720700 0.001966
|
|
3 18.159676 -0.003994
|
|
4 12.419305 -0.036377
|
|
5 7.532195 0.088593
|
|
6 3.504444 0.085630
|
|
7 1.910727 -0.105993
|
|
8 0.888840 -0.237421
|
|
9 0.447198 -0.235359
|
|
10 0.281192 -0.012960
|
|
11 0.100258 0.433582
|
|
12 0.046525 0.577873
|
|
13 0.021840 0.164360
|
|
S 13 1.000
|
|
1 68.910511 0.000635
|
|
2 33.720700 -0.006468
|
|
3 18.159676 0.023444
|
|
4 12.419305 0.038921
|
|
5 7.532195 -0.141180
|
|
6 3.504444 -0.214765
|
|
7 1.910727 0.320151
|
|
8 0.888840 0.451062
|
|
9 0.447198 0.855191
|
|
10 0.281192 -1.209224
|
|
11 0.100258 -1.319481
|
|
12 0.046525 0.866517
|
|
13 0.021840 0.618916
|
|
S 1 1.000
|
|
1 0.021840 1.0
|
|
S 1 1.000
|
|
1 0.01 1.0
|
|
P 13 1.000
|
|
1 84.914002 0.000093
|
|
2 42.855051 -0.000836
|
|
3 21.700131 0.008679
|
|
4 12.214690 -0.011178
|
|
5 8.319164 -0.077767
|
|
6 4.091071 -0.006113
|
|
7 2.286543 0.271828
|
|
8 1.159810 0.459585
|
|
9 0.591343 0.315900
|
|
10 0.312862 0.071683
|
|
11 0.184828 0.010541
|
|
12 0.068590 0.000045
|
|
13 0.026791 -0.000837
|
|
P 13 1.000
|
|
1 84.914002 0.000020
|
|
2 42.855051 -0.000049
|
|
3 21.700131 -0.000761
|
|
4 12.214690 -0.000575
|
|
5 8.319164 0.018284
|
|
6 4.091071 -0.005943
|
|
7 2.286543 -0.043212
|
|
8 1.159810 -0.112513
|
|
9 0.591343 -0.052073
|
|
10 0.312862 -0.092263
|
|
11 0.184828 0.243946
|
|
12 0.068590 0.413101
|
|
13 0.026791 0.543985
|
|
P 13 1.000
|
|
1 84.914002 0.000019
|
|
2 42.855051 0.000138
|
|
3 21.700131 -0.004622
|
|
4 12.214690 0.004465
|
|
5 8.319164 0.065760
|
|
6 4.091071 -0.018927
|
|
7 2.286543 -0.222524
|
|
8 1.159810 -0.523890
|
|
9 0.591343 -0.071277
|
|
10 0.312862 0.812712
|
|
11 0.184828 0.625498
|
|
12 0.068590 -0.812189
|
|
13 0.026791 -0.185796
|
|
P 1 1.000
|
|
1 0.026791 1.0
|
|
P 1 1.000
|
|
1 0.013 1.0
|
|
D 11 1.000
|
|
1 77.434559 0.000022
|
|
2 27.708477 0.004218
|
|
3 12.914284 0.030087
|
|
4 6.062674 0.084821
|
|
5 2.863898 0.171110
|
|
6 1.386559 0.247451
|
|
7 0.677058 0.277310
|
|
8 0.329864 0.261077
|
|
9 0.159474 0.190336
|
|
10 0.076174 0.119385
|
|
11 0.028570 0.031297
|
|
D 11 1.000
|
|
1 77.434559 -0.000025
|
|
2 27.708477 -0.004311
|
|
3 12.914284 -0.030913
|
|
4 6.062674 -0.088049
|
|
5 2.863898 -0.178330
|
|
6 1.386559 -0.234335
|
|
7 0.677058 -0.195775
|
|
8 0.329864 0.065872
|
|
9 0.159474 0.330536
|
|
10 0.076174 0.461229
|
|
11 0.028570 0.184273
|
|
D 1 1.000
|
|
1 0.028570 1.0
|
|
D 1 1.000
|
|
1 0.014 1.0
|
|
F 1 1.000
|
|
1 0.146931 1.0
|
|
F 1 1.000
|
|
1 0.499717 1.0
|
|
|
|
VANADIUM
|
|
S 13 1.000
|
|
1 68.577621 0.000804
|
|
2 34.937147 -0.011594
|
|
3 17.939491 0.092209
|
|
4 11.262123 -0.045477
|
|
5 6.776264 -0.287983
|
|
6 3.524091 -0.217648
|
|
7 1.938421 0.407509
|
|
8 0.927153 0.658193
|
|
9 0.448420 0.255234
|
|
10 0.209668 0.008620
|
|
11 0.103660 0.002734
|
|
12 0.050630 -0.001161
|
|
13 0.024201 0.000294
|
|
S 13 1.000
|
|
1 68.577621 -0.000177
|
|
2 34.937147 0.002791
|
|
3 17.939491 -0.023650
|
|
4 11.262123 0.012504
|
|
5 6.776264 0.078761
|
|
6 3.524091 0.054974
|
|
7 1.938421 -0.118955
|
|
8 0.927153 -0.245341
|
|
9 0.448420 -0.222959
|
|
10 0.209668 0.047809
|
|
11 0.103660 0.415374
|
|
12 0.050630 0.540880
|
|
13 0.024201 0.183421
|
|
S 13 1.000
|
|
1 68.577621 -0.000583
|
|
2 34.937147 0.009570
|
|
3 17.939491 -0.085606
|
|
4 11.262123 0.048426
|
|
5 6.776264 0.331239
|
|
6 3.524091 0.140352
|
|
7 1.938421 -0.907962
|
|
8 0.927153 -0.503878
|
|
9 0.448420 0.398938
|
|
10 0.209668 0.971131
|
|
11 0.103660 0.423999
|
|
12 0.050630 -0.628646
|
|
13 0.024201 -0.467495
|
|
S 1 1.000
|
|
1 0.024201 1.0
|
|
S 1 1.000
|
|
1 0.012 1.0
|
|
P 13 1.000
|
|
1 96.215967 0.000069
|
|
2 49.579340 -0.000672
|
|
3 25.638009 0.008199
|
|
4 14.025942 -0.027108
|
|
5 8.740334 -0.053021
|
|
6 4.634840 0.005002
|
|
7 2.553374 0.261986
|
|
8 1.321166 0.433544
|
|
9 0.681285 0.324947
|
|
10 0.349458 0.092342
|
|
11 0.172773 0.008964
|
|
12 0.063300 0.001185
|
|
13 0.033969 0.000104
|
|
P 13 1.000
|
|
1 96.215967 0.000040
|
|
2 49.579340 -0.000133
|
|
3 25.638009 -0.000955
|
|
4 14.025942 0.003719
|
|
5 8.740334 0.018866
|
|
6 4.634840 -0.012074
|
|
7 2.553374 -0.057107
|
|
8 1.321166 -0.146433
|
|
9 0.681285 -0.067365
|
|
10 0.349458 -0.068254
|
|
11 0.172773 0.403103
|
|
12 0.063300 0.502668
|
|
13 0.033969 0.261291
|
|
P 13 1.000
|
|
1 96.215967 -0.000053
|
|
2 49.579340 0.000023
|
|
3 25.638009 0.004629
|
|
4 14.025942 -0.007755
|
|
5 8.740334 -0.104133
|
|
6 4.634840 -0.017762
|
|
7 2.553374 0.728212
|
|
8 1.321166 0.218826
|
|
9 0.681285 -0.493223
|
|
10 0.349458 -0.838192
|
|
11 0.172773 0.398401
|
|
12 0.063300 0.664589
|
|
13 0.033969 0.033011
|
|
P 1 1.000
|
|
1 0.033969 1.0
|
|
P 1 1.000
|
|
1 0.016 1.0
|
|
D 11 1.000
|
|
1 89.989649 0.000051
|
|
2 33.132961 0.004804
|
|
3 15.879656 0.029485
|
|
4 7.465803 0.086249
|
|
5 3.551993 0.179728
|
|
6 1.728185 0.261850
|
|
7 0.850498 0.291794
|
|
8 0.417673 0.259356
|
|
9 0.201523 0.174944
|
|
10 0.100711 0.062278
|
|
11 0.058959 0.027653
|
|
D 11 1.000
|
|
1 89.989649 -0.000038
|
|
2 33.132961 -0.004590
|
|
3 15.879656 -0.027563
|
|
4 7.465803 -0.082775
|
|
5 3.551993 -0.173494
|
|
6 1.728185 -0.236188
|
|
7 0.850498 -0.149226
|
|
8 0.417673 0.044145
|
|
9 0.201523 0.390500
|
|
10 0.100711 0.203064
|
|
11 0.058959 0.398002
|
|
D 1 1.000
|
|
1 0.058959 1.0
|
|
D 1 1.000
|
|
1 0.027 1.0
|
|
F 1 1.000
|
|
1 0.308388 1.0
|
|
F 1 1.000
|
|
1 1.138450 1.0
|
|
|
|
ZINC
|
|
S 13 1.000
|
|
1 114.485022 0.000429
|
|
2 61.996430 -0.019339
|
|
3 40.117132 0.086254
|
|
4 20.119649 -0.088955
|
|
5 10.171676 -0.402671
|
|
6 5.601641 0.067304
|
|
7 2.864122 0.479215
|
|
8 1.592779 0.503960
|
|
9 0.826525 0.222088
|
|
10 0.263975 0.012203
|
|
11 0.145302 -0.004300
|
|
12 0.068195 0.001243
|
|
13 0.031465 -0.000267
|
|
S 13 1.000
|
|
1 114.485022 -0.000109
|
|
2 61.996430 0.004459
|
|
3 40.117132 -0.020067
|
|
4 20.119649 0.022338
|
|
5 10.171676 0.096698
|
|
6 5.601641 -0.021966
|
|
7 2.864122 -0.128768
|
|
8 1.592779 -0.181706
|
|
9 0.826525 -0.162311
|
|
10 0.263975 0.116264
|
|
11 0.145302 0.411314
|
|
12 0.068195 0.494257
|
|
13 0.031465 0.138103
|
|
S 13 1.000
|
|
1 114.485022 0.000666
|
|
2 61.996430 0.006269
|
|
3 40.117132 -0.046603
|
|
4 20.119649 0.050399
|
|
5 10.171676 0.363493
|
|
6 5.601641 -0.242840
|
|
7 2.864122 -0.382281
|
|
8 1.592779 -0.861567
|
|
9 0.826525 0.706077
|
|
10 0.263975 1.495001
|
|
11 0.145302 -0.453994
|
|
12 0.068195 -0.597822
|
|
13 0.031465 -0.256117
|
|
S 1 1.000
|
|
1 0.031465 1.0
|
|
S 1 1.000
|
|
1 0.015 1.0
|
|
P 13 1.000
|
|
1 158.770986 -0.000153
|
|
2 75.802876 0.001893
|
|
3 44.547824 0.010461
|
|
4 31.445269 -0.045141
|
|
5 13.080125 -0.084201
|
|
6 7.788616 0.104973
|
|
7 4.195040 0.307714
|
|
8 2.362276 0.368563
|
|
9 1.302584 0.286336
|
|
10 0.660704 0.095156
|
|
11 0.249042 0.005851
|
|
12 0.091781 -0.000034
|
|
13 0.048931 0.000252
|
|
P 13 1.000
|
|
1 158.770986 0.000053
|
|
2 75.802876 -0.000571
|
|
3 44.547824 -0.001073
|
|
4 31.445269 0.007463
|
|
5 13.080125 0.018676
|
|
6 7.788616 -0.028090
|
|
7 4.195040 -0.054438
|
|
8 2.362276 -0.093744
|
|
9 1.302584 -0.054169
|
|
10 0.660704 -0.007972
|
|
11 0.249042 0.356198
|
|
12 0.091781 0.412399
|
|
13 0.048931 0.361321
|
|
P 13 1.000
|
|
1 158.770986 -0.000170
|
|
2 75.802876 0.000604
|
|
3 44.547824 -0.019987
|
|
4 31.445269 0.061153
|
|
5 13.080125 0.067317
|
|
6 7.788616 -0.139211
|
|
7 4.195040 -0.527041
|
|
8 2.362276 -0.176194
|
|
9 1.302584 0.037129
|
|
10 0.660704 1.079322
|
|
11 0.249042 -0.050149
|
|
12 0.091781 -0.688971
|
|
13 0.048931 0.037331
|
|
P 1 1.000
|
|
1 0.048931 1.0
|
|
P 1 1.000
|
|
1 0.024 1.0
|
|
D 11 1.000
|
|
1 270.014061 -0.000016
|
|
2 100.161579 0.000696
|
|
3 43.530609 0.013536
|
|
4 21.262419 0.069350
|
|
5 10.577821 0.149559
|
|
6 5.343620 0.239588
|
|
7 2.704857 0.286744
|
|
8 1.353018 0.271459
|
|
9 0.660873 0.202426
|
|
10 0.309149 0.103307
|
|
11 0.133879 0.023211
|
|
D 11 1.000
|
|
1 270.014061 0.000013
|
|
2 100.161579 -0.000889
|
|
3 43.530609 -0.018640
|
|
4 21.262419 -0.094646
|
|
5 10.577821 -0.215659
|
|
6 5.343620 -0.322469
|
|
7 2.704857 -0.197529
|
|
8 1.353018 0.164448
|
|
9 0.660873 0.410017
|
|
10 0.309149 0.327838
|
|
11 0.133879 0.105749
|
|
D 1 1.000
|
|
1 0.133879 1.0
|
|
D 1 1.000
|
|
1 0.06 1.0
|
|
F 1 1.000
|
|
1 0.893402 1.0
|
|
F 1 1.000
|
|
1 3.171936 1.0
|