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qp2/data/basis/ano-pvdz_ecp_bfd
2019-01-25 11:39:31 +01:00

591 lines
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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