mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 01:53:49 +01:00
591 lines
13 KiB
Plaintext
591 lines
13 KiB
Plaintext
LITHIUM
|
|
S 6
|
|
1 1.865990 0.005887
|
|
2 0.725995 -0.057751
|
|
3 0.309251 -0.111789
|
|
4 0.110313 0.361605
|
|
5 0.048874 -0.241554
|
|
6 0.021768 1.027902
|
|
S 6
|
|
1 1.865990 0.021568
|
|
2 0.725995 -0.162539
|
|
3 0.309251 0.000231
|
|
4 0.110313 0.104303
|
|
5 0.048874 2.112288
|
|
6 0.021768 -1.974803
|
|
S 1
|
|
1 0.028050 1.000000
|
|
P 3
|
|
1 1.534000 0.022786
|
|
2 0.274900 0.139102
|
|
3 0.073620 0.500375
|
|
|
|
STRONTIUM
|
|
S 9
|
|
1 12.537926 0.056019
|
|
2 9.644559 -0.319559
|
|
3 7.418891 0.496897
|
|
4 3.106116 -0.693521
|
|
5 0.731407 0.559915
|
|
6 0.421768 0.476488
|
|
7 0.236198 0.239153
|
|
8 0.057380 0.010270
|
|
9 0.023248 0.000444
|
|
S 9
|
|
1 12.537926 -0.009645
|
|
2 9.644559 0.074660
|
|
3 7.418891 -0.133872
|
|
4 3.106116 0.221481
|
|
5 0.731407 -0.178482
|
|
6 0.421768 -0.367483
|
|
7 0.236198 -0.143888
|
|
8 0.057380 0.819749
|
|
9 0.023248 0.378443
|
|
S 9
|
|
1 12.537926 -0.016059
|
|
2 9.644559 -0.036282
|
|
3 7.418891 0.162875
|
|
4 3.106116 -0.403863
|
|
5 0.731407 0.657318
|
|
6 0.421768 0.725036
|
|
7 0.236198 -0.864069
|
|
8 0.057380 -1.614344
|
|
9 0.023248 1.741258
|
|
P 8
|
|
1 8.031300 -0.027375
|
|
2 6.169712 0.134451
|
|
3 4.737447 -0.141446
|
|
4 2.557380 -0.288234
|
|
5 1.958905 0.251489
|
|
6 0.755919 0.484837
|
|
7 0.346062 0.478923
|
|
8 0.144393 0.116113
|
|
P 8
|
|
1 8.031300 -0.076563
|
|
2 6.169712 0.260116
|
|
3 4.737447 -0.361526
|
|
4 2.557380 1.223168
|
|
5 1.958905 -1.150741
|
|
6 0.755919 -0.648497
|
|
7 0.346062 0.005398
|
|
8 0.144393 1.027073
|
|
P 8
|
|
1 8.031300 0.054262
|
|
2 6.169712 -0.233234
|
|
3 4.737447 0.166259
|
|
4 2.557380 1.433437
|
|
5 1.958905 -1.749155
|
|
6 0.755919 -1.304300
|
|
7 0.346062 2.787813
|
|
8 0.144393 -1.637281
|
|
D 7
|
|
1 2.597486 -0.123249
|
|
2 2.259068 0.131478
|
|
3 0.851914 0.183936
|
|
4 0.374411 0.259131
|
|
5 0.151068 0.324639
|
|
6 0.058848 0.377687
|
|
7 0.022210 0.198546
|
|
D 7
|
|
1 2.597486 -0.393968
|
|
2 2.259068 0.421141
|
|
3 0.851914 0.667093
|
|
4 0.374411 0.283968
|
|
5 0.151068 -0.248146
|
|
6 0.058848 -0.332207
|
|
7 0.022210 -0.173660
|
|
S 1
|
|
1 0.018536 1.000000
|
|
P 1
|
|
1 0.206837 1.000000
|
|
D 1
|
|
1 0.434602 1.000000
|
|
|
|
MAGNESIUM
|
|
S 6
|
|
1 1.478260 0.044288
|
|
2 0.730245 -0.302453
|
|
3 0.310223 0.115083
|
|
4 0.092031 0.665354
|
|
5 0.043335 0.341308
|
|
6 0.019667 0.055695
|
|
S 6
|
|
1 1.478260 0.125665
|
|
2 0.730245 -0.856674
|
|
3 0.310223 1.205157
|
|
4 0.092031 1.223081
|
|
5 0.043335 -1.734563
|
|
6 0.019667 0.022266
|
|
P 6
|
|
1 1.152482 -0.033073
|
|
2 0.480621 -0.143375
|
|
3 0.284194 0.316043
|
|
4 0.114904 0.557585
|
|
5 0.060492 0.303614
|
|
6 0.018183 0.021914
|
|
S 1
|
|
1 0.039990 1.000000
|
|
|
|
RUBIDIUM
|
|
S 8
|
|
1 9.767225 -0.072358
|
|
2 7.513250 0.179488
|
|
3 2.694294 -0.499645
|
|
4 0.633389 0.414757
|
|
5 0.409050 0.499081
|
|
6 0.201657 0.319280
|
|
7 0.034640 0.005694
|
|
8 0.015189 -0.001424
|
|
S 8
|
|
1 9.767225 0.016043
|
|
2 7.513250 -0.042332
|
|
3 2.694294 0.132859
|
|
4 0.633389 -0.129005
|
|
5 0.409050 -0.204416
|
|
6 0.201657 -0.199195
|
|
7 0.034640 0.750685
|
|
8 0.015189 0.388186
|
|
S 8
|
|
1 9.767225 -0.085889
|
|
2 7.513250 0.238678
|
|
3 2.694294 -0.867484
|
|
4 0.633389 3.599294
|
|
5 0.409050 -1.879202
|
|
6 0.201657 -1.295026
|
|
7 0.034640 0.244264
|
|
8 0.015189 0.243444
|
|
P 7
|
|
1 6.343477 0.012668
|
|
2 4.879598 0.010587
|
|
3 3.131868 -0.146383
|
|
4 1.246199 0.088865
|
|
5 0.649813 0.443670
|
|
6 0.292612 0.483346
|
|
7 0.122257 0.137563
|
|
P 7
|
|
1 6.343477 0.028803
|
|
2 4.879598 -0.145777
|
|
3 3.131868 0.403476
|
|
4 1.246199 -0.503892
|
|
5 0.649813 -0.939167
|
|
6 0.292612 0.709793
|
|
7 0.122257 0.563643
|
|
P 7
|
|
1 6.343477 0.032476
|
|
2 4.879598 0.039075
|
|
3 3.131868 -0.486709
|
|
4 1.246199 1.556776
|
|
5 0.649813 -0.316928
|
|
6 0.292612 -1.802466
|
|
7 0.122257 1.538441
|
|
D 6
|
|
1 3.634479 -0.002835
|
|
2 0.636322 0.095349
|
|
3 0.192312 0.121831
|
|
4 0.052088 0.294960
|
|
5 0.016287 0.635141
|
|
6 0.005344 0.190060
|
|
D 6
|
|
1 3.634479 -0.018264
|
|
2 0.636322 0.870358
|
|
3 0.192312 0.202742
|
|
4 0.052088 -0.103526
|
|
5 0.016287 -0.156987
|
|
6 0.005344 -0.054265
|
|
S 1
|
|
1 0.398962 1.000000
|
|
P 1
|
|
1 0.248810 1.000000
|
|
D 1
|
|
1 0.376507 1.000000
|
|
|
|
HYDROGEN
|
|
S 6
|
|
1 6.359201 0.003784
|
|
2 3.546637 0.022388
|
|
3 1.493442 0.091414
|
|
4 0.551948 0.149980
|
|
5 0.207203 0.375784
|
|
6 0.079234 -0.098638
|
|
S 6
|
|
1 6.359201 0.001940
|
|
2 3.546637 -0.053797
|
|
3 1.493442 -0.088952
|
|
4 0.551948 -0.457785
|
|
5 0.207203 -0.291335
|
|
6 0.079234 -0.540688
|
|
S 1
|
|
1 0.122000 1.000000
|
|
P 1
|
|
1 0.727000 1.000000
|
|
|
|
BARIUM
|
|
S 9
|
|
1 7.668827 0.099903
|
|
2 5.899098 -0.539014
|
|
3 4.537768 0.789884
|
|
4 1.939767 -0.919853
|
|
5 0.485416 0.685412
|
|
6 0.316438 0.352069
|
|
7 0.191001 0.313113
|
|
8 0.046602 0.012071
|
|
9 0.019586 0.000195
|
|
S 9
|
|
1 7.668827 -0.020684
|
|
2 5.899098 0.142186
|
|
3 4.537768 -0.235880
|
|
4 1.939767 0.325146
|
|
5 0.485416 -0.241735
|
|
6 0.316438 -0.361947
|
|
7 0.191001 -0.195150
|
|
8 0.046602 0.854162
|
|
9 0.019586 0.372375
|
|
S 9
|
|
1 7.668827 -0.018216
|
|
2 5.899098 -0.083670
|
|
3 4.537768 0.274989
|
|
4 1.939767 -0.559768
|
|
5 0.485416 0.739773
|
|
6 0.316438 1.068059
|
|
7 0.191001 -1.183905
|
|
8 0.046602 -1.686402
|
|
9 0.019586 1.807458
|
|
P 8
|
|
1 5.748216 -0.007820
|
|
2 4.359494 0.025098
|
|
3 2.694811 0.130142
|
|
4 2.054688 -0.371710
|
|
5 1.325476 0.045562
|
|
6 0.533933 0.512549
|
|
7 0.252234 0.522043
|
|
8 0.106579 0.115212
|
|
P 8
|
|
1 5.748216 -0.070208
|
|
2 4.359494 0.228384
|
|
3 2.694811 -1.018839
|
|
4 2.054688 1.622011
|
|
5 1.325476 -0.723284
|
|
6 0.533933 -0.759934
|
|
7 0.252234 -0.102172
|
|
8 0.106579 1.116375
|
|
P 8
|
|
1 5.748216 -0.020008
|
|
2 4.359494 0.102486
|
|
3 2.694811 -1.184510
|
|
4 2.054688 2.482766
|
|
5 1.325476 -1.525193
|
|
6 0.533933 -1.791667
|
|
7 0.252234 3.163544
|
|
8 0.106579 -1.697757
|
|
D 7
|
|
1 1.291237 -0.081526
|
|
2 0.620118 0.242122
|
|
3 0.245894 0.363230
|
|
4 0.100378 0.363001
|
|
5 0.043471 0.279462
|
|
6 0.019366 0.080598
|
|
7 0.005614 0.001495
|
|
D 7
|
|
1 1.291237 -0.226381
|
|
2 0.620118 0.924147
|
|
3 0.245894 0.238044
|
|
4 0.100378 -0.428248
|
|
5 0.043471 -0.294578
|
|
6 0.019366 -0.098393
|
|
7 0.005614 0.000523
|
|
S 1
|
|
1 0.044672 1.000000
|
|
P 1
|
|
1 0.148023 1.000000
|
|
D 1
|
|
1 0.280688 1.000000
|
|
|
|
CESIUM
|
|
S 8
|
|
1 8.550325 -0.029241
|
|
2 5.842621 0.098301
|
|
3 1.648331 -0.489131
|
|
4 0.671392 -0.089889
|
|
5 0.400830 0.851669
|
|
6 0.172129 0.479902
|
|
7 0.027883 0.010125
|
|
8 0.012661 -0.003102
|
|
S 8
|
|
1 8.550325 0.007746
|
|
2 5.842621 -0.027891
|
|
3 1.648331 0.158615
|
|
4 0.671392 0.012978
|
|
5 0.400830 -0.331365
|
|
6 0.172129 -0.288264
|
|
7 0.027883 0.824514
|
|
8 0.012661 0.326060
|
|
S 8
|
|
1 8.550325 -0.090949
|
|
2 5.842621 0.250139
|
|
3 1.648331 -1.343357
|
|
4 0.671392 2.095624
|
|
5 0.400830 0.865253
|
|
6 0.172129 -2.085356
|
|
7 0.027883 0.323332
|
|
8 0.012661 0.213379
|
|
P 7
|
|
1 5.889092 -0.000325
|
|
2 3.217760 0.082741
|
|
3 2.244936 -0.211311
|
|
4 0.872867 -0.117777
|
|
5 0.570741 0.476090
|
|
6 0.245890 0.583238
|
|
7 0.102479 0.177461
|
|
P 7
|
|
1 5.889092 0.005847
|
|
2 3.217760 -0.189345
|
|
3 2.244936 0.461426
|
|
4 0.872867 0.084312
|
|
5 0.570741 -1.477717
|
|
6 0.245890 0.496504
|
|
7 0.102479 0.743335
|
|
P 7
|
|
1 5.889092 0.006016
|
|
2 3.217760 -0.338322
|
|
3 2.244936 0.938988
|
|
4 0.872867 -1.750300
|
|
5 0.570741 -0.125834
|
|
6 0.245890 2.355014
|
|
7 0.102479 -1.617844
|
|
D 6
|
|
1 2.495395 0.022198
|
|
2 1.888219 -0.045568
|
|
3 0.402947 0.182091
|
|
4 0.060596 0.380572
|
|
5 0.023404 0.370509
|
|
6 0.009039 0.408565
|
|
D 6
|
|
1 2.495395 0.017088
|
|
2 1.888219 -0.103040
|
|
3 0.402947 0.996033
|
|
4 0.060596 0.008025
|
|
5 0.023404 -0.220790
|
|
6 0.009039 -0.121410
|
|
S 1
|
|
1 0.070711 1.000000
|
|
P 1
|
|
1 0.172591 1.000000
|
|
D 1
|
|
1 0.227673 1.000000
|
|
|
|
CALCIUM
|
|
S 8
|
|
1 13.477361 -0.068812
|
|
2 10.366318 0.195841
|
|
3 4.451759 -0.499643
|
|
4 1.034535 0.486822
|
|
5 0.564680 0.488475
|
|
6 0.301117 0.248699
|
|
7 0.067769 0.012110
|
|
8 0.026665 0.000284
|
|
S 8
|
|
1 13.477361 0.015699
|
|
2 10.366318 -0.049635
|
|
3 4.451759 0.145436
|
|
4 1.034535 -0.147502
|
|
5 0.564680 -0.288572
|
|
6 0.301117 -0.173348
|
|
7 0.067769 0.762592
|
|
8 0.026665 0.417691
|
|
S 8
|
|
1 13.477361 -0.006948
|
|
2 10.366318 0.056970
|
|
3 4.451759 -0.266642
|
|
4 1.034535 0.537766
|
|
5 0.564680 0.557346
|
|
6 0.301117 -0.600386
|
|
7 0.067769 -1.666858
|
|
8 0.026665 1.730097
|
|
P 7
|
|
1 7.675629 0.027362
|
|
2 5.900655 -0.084484
|
|
3 2.665766 -0.076649
|
|
4 2.044642 0.276402
|
|
5 0.918736 0.457956
|
|
6 0.421800 0.386995
|
|
7 0.176537 0.089635
|
|
P 7
|
|
1 7.675629 -0.006243
|
|
2 5.900655 0.048318
|
|
3 2.665766 0.507648
|
|
4 2.044642 -1.036016
|
|
5 0.918736 -0.312149
|
|
6 0.421800 0.190137
|
|
7 0.176537 0.856880
|
|
P 7
|
|
1 7.675629 -0.143357
|
|
2 5.900655 0.357390
|
|
3 2.665766 -0.230640
|
|
4 2.044642 -0.669554
|
|
5 0.918736 -0.480028
|
|
6 0.421800 2.213388
|
|
7 0.176537 -1.590456
|
|
D 6
|
|
1 5.262963 0.040805
|
|
2 2.239047 0.180718
|
|
3 0.848828 0.299968
|
|
4 0.301758 0.306863
|
|
5 0.100864 0.372598
|
|
6 0.032751 0.268735
|
|
D 6
|
|
1 5.262963 0.038233
|
|
2 2.239047 0.386451
|
|
3 0.848828 0.541224
|
|
4 0.301758 -0.149400
|
|
5 0.100864 -0.398345
|
|
6 0.032751 -0.278415
|
|
S 1
|
|
1 0.026301 1.000000
|
|
P 1
|
|
1 0.027772 1.000000
|
|
D 1
|
|
1 0.053700 1.000000
|
|
|
|
SODIUM
|
|
S 6
|
|
1 1.478260 0.016543
|
|
2 0.730245 -0.070302
|
|
3 0.310223 -0.112523
|
|
4 0.092031 0.249490
|
|
5 0.043335 -0.049536
|
|
6 0.019667 0.919011
|
|
S 6
|
|
1 1.478260 0.047476
|
|
2 0.730245 -0.203137
|
|
3 0.310223 -0.054702
|
|
4 0.092031 0.305867
|
|
5 0.043335 1.913205
|
|
6 0.019667 -1.942172
|
|
P 6
|
|
1 1.191176 0.008098
|
|
2 0.688275 -0.046550
|
|
3 0.158308 -0.009617
|
|
4 0.094423 0.244709
|
|
5 0.036269 0.617743
|
|
6 0.014748 0.251068
|
|
S 1
|
|
1 0.023070 1.000000
|
|
|
|
BERYLLIUM
|
|
S 6
|
|
1 1.534946 0.031822
|
|
2 1.126766 -0.284692
|
|
3 0.791542 0.134293
|
|
4 0.178640 0.447713
|
|
5 0.073776 0.501301
|
|
6 0.032780 0.143845
|
|
S 6
|
|
1 1.534946 0.371714
|
|
2 1.126766 -1.460040
|
|
3 0.791542 1.125926
|
|
4 0.178640 1.598045
|
|
5 0.073776 -1.306671
|
|
6 0.032780 -0.328239
|
|
P 3
|
|
1 3.619000 0.029105
|
|
2 0.711000 0.169466
|
|
3 0.195100 0.512969
|
|
S 1
|
|
1 0.058900 1.000000
|
|
|
|
POTASSIUM
|
|
S 8
|
|
1 12.069048 -0.070763
|
|
2 9.279420 0.193428
|
|
3 3.843824 -0.493653
|
|
4 0.980495 0.365802
|
|
5 0.507987 0.597102
|
|
6 0.235140 0.269210
|
|
7 0.038580 0.004569
|
|
8 0.016566 -0.001158
|
|
S 8
|
|
1 12.069048 0.013322
|
|
2 9.279420 -0.039190
|
|
3 3.843824 0.111796
|
|
4 0.980495 -0.089775
|
|
5 0.507987 -0.205832
|
|
6 0.235140 -0.178814
|
|
7 0.038580 0.722698
|
|
8 0.016566 0.404078
|
|
S 8
|
|
1 12.069048 -0.070942
|
|
2 9.279420 0.237264
|
|
3 3.843824 -0.832982
|
|
4 0.980495 2.382744
|
|
5 0.507987 -0.673282
|
|
6 0.235140 -1.321024
|
|
7 0.038580 0.256722
|
|
8 0.016566 0.200108
|
|
P 7
|
|
1 7.064005 0.026186
|
|
2 5.416953 -0.071147
|
|
3 2.711517 -0.143338
|
|
4 2.078824 0.267792
|
|
5 0.854092 0.438107
|
|
6 0.374019 0.435410
|
|
7 0.154283 0.129704
|
|
P 7
|
|
1 7.064005 -0.020278
|
|
2 5.416953 0.058346
|
|
3 2.711517 0.636570
|
|
4 2.078824 -1.049953
|
|
5 0.854092 -0.752403
|
|
6 0.374019 0.731023
|
|
7 0.154283 0.490763
|
|
P 7
|
|
1 7.064005 0.056535
|
|
2 5.416953 -0.182992
|
|
3 2.711517 -0.820658
|
|
4 2.078824 2.129538
|
|
5 0.854092 -0.701656
|
|
6 0.374019 -1.213006
|
|
7 0.154283 1.325680
|
|
D 6
|
|
1 2.800270 0.032813
|
|
2 0.814743 0.081949
|
|
3 0.214162 0.087435
|
|
4 0.052469 0.259192
|
|
5 0.016177 0.660947
|
|
6 0.005297 0.221836
|
|
D 6
|
|
1 2.800270 0.280064
|
|
2 0.814743 0.749156
|
|
3 0.214162 0.132601
|
|
4 0.052469 -0.071315
|
|
5 0.016177 -0.117915
|
|
6 0.005297 -0.046267
|
|
S 1
|
|
1 0.018206 1.000000
|
|
P 1
|
|
1 0.174519 1.000000
|
|
D 1
|
|
1 0.070000 1.000000
|
|
|
|
HELIUM
|
|
S 6
|
|
1 14.724593 0.035459
|
|
2 5.876024 0.096816
|
|
3 2.184104 0.214521
|
|
4 0.859307 0.340033
|
|
5 0.346900 0.349025
|
|
6 0.140004 0.133138
|
|
S 6
|
|
1 14.724593 -0.057627
|
|
2 5.876024 -0.205015
|
|
3 2.184104 -0.625120
|
|
4 0.859307 -0.249861
|
|
5 0.346900 0.718294
|
|
6 0.140004 0.368902
|
|
S 1
|
|
1 0.297600 1.000000
|
|
P 1
|
|
1 1.275000 1.000000
|
|
|
|
|
|
|