LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-05 13:43:57 +01:00
Code Issues Releases Wiki Activity
a254fdd7cf
quantum_package/data/basis/vqz-ano-bfd

2414 lines
54 KiB
Plaintext
Raw Normal View History

Added basis sets as text files.
2016-01-25 23:38:07 +01:00
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 6
1 1.865990 -0.030846
2 0.725995 0.243037
3 0.309251 0.304338
4 0.110313 -3.800734
5 0.048874 5.123011
6 0.021768 -2.224756
S 6
1 1.865990 0.300202
2 0.725995 -2.168856
3 0.309251 5.224024
4 0.110313 -6.124130
5 0.048874 4.531279
6 0.021768 -1.488295
S 1
1 0.028050 1.000000
P 3
1 1.534000 0.022786
2 0.274900 0.139102
3 0.073620 0.500375
P 1
1 0.055780 1.000000
P 1
1 0.020500 1.000000
D 1
1 0.187400 1.000000
D 1
1 0.080100 1.000000
F 1
1 0.182900 1.000000
COBALT
S 8
1 27.936522 -0.007474
2 14.938011 0.211936
3 9.769645 -0.533263
4 2.251871 0.534471
5 1.088580 0.536750
6 0.516218 0.148044
7 0.106962 0.006975
8 0.038033 0.001213
S 8
1 27.936522 -0.000439
2 14.938011 -0.040887
3 9.769645 0.123856
4 2.251871 -0.148786
5 1.088580 -0.279173
6 0.516218 -0.040667
7 0.106962 0.707853
8 0.038033 0.405219
S 8
1 27.936522 -0.033770
2 14.938011 0.003260
3 9.769645 0.314156
4 2.251871 -1.179802
5 1.088580 -0.118347
6 0.516218 1.122775
7 0.106962 0.645616
8 0.038033 -1.134673
S 8
1 27.936522 0.089581
2 14.938011 -0.217837
3 9.769645 -0.222945
4 2.251871 2.575928
5 1.088580 -2.608916
6 0.516218 -0.032275
7 0.106962 1.752589
8 0.038033 -1.413735
S 8
1 27.936522 1.142456
2 14.938011 -6.271663
3 9.769645 7.343849
4 2.251871 -5.069640
5 1.088580 5.070030
6 0.516218 -2.018487
7 0.106962 -0.410536
8 0.038033 1.924104
S 1
1 0.019000 1.000000
P 7
1 16.310172 0.017617
2 12.545701 -0.067242
3 4.409154 0.253781
4 2.172600 0.411786
5 1.075832 0.341583
6 0.516678 0.127173
7 0.205354 0.011320
P 7
1 16.310172 -0.013146
2 12.545701 0.059393
3 4.409154 -0.315138
4 2.172600 -0.308179
5 1.075832 0.062335
6 0.516678 0.340591
7 0.205354 0.413074
P 7
1 16.310172 0.018811
2 12.545701 -0.108632
3 4.409154 0.716760
4 2.172600 0.369047
5 1.075832 -0.842825
6 0.516678 -0.484736
7 0.205354 0.342593
P 7
1 16.310172 0.104869
2 12.545701 -0.044141
3 4.409154 -1.507678
4 2.172600 1.329327
5 1.075832 0.865088
6 0.516678 -1.274437
7 0.205354 -0.486830
P 7
1 16.310172 -0.800761
2 12.545701 1.207028
3 4.409154 1.360752
4 2.172600 -3.724264
5 1.075832 3.262418
6 0.516678 -0.581920
7 0.205354 -1.520883
P 1
1 0.100000 1.000000
D 6
1 11.521032 0.083231
2 5.442077 0.265686
3 2.289843 0.343942
4 0.941792 0.336784
5 0.366714 0.239213
6 0.129496 0.088039
D 6
1 11.521032 -0.093570
2 5.442077 -0.352010
3 2.289843 -0.326266
4 0.941792 0.155939
5 0.366714 0.494779
6 0.129496 0.346994
D 6
1 11.521032 -0.106734
2 5.442077 -0.533766
3 2.289843 0.015711
4 0.941792 0.816938
5 0.366714 -0.104448
6 0.129496 -0.595625
D 6
1 11.521032 -0.232471
2 5.442077 -0.773720
3 2.289843 1.237684
4 0.941792 -0.167961
5 0.366714 -0.841484
6 0.129496 0.644330
D 1
1 0.065000 1.000000
F 1
1 0.746956 1.000000
F 1
1 6.544415 1.000000
F 1
1 2.403119 1.000000
G 1
1 1.815736 1.000000
G 1
1 5.269943 1.000000
H 1
1 4.168072 1.000000
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
S 9
1 12.537926 -0.125134
2 9.644559 0.156435
3 7.418891 0.213703
4 3.106116 -1.061274
5 0.731407 4.359650
6 0.421768 -3.467142
7 0.236198 -0.891330
8 0.057380 2.086032
9 0.023248 -1.282998
S 9
1 12.537926 2.037797
2 9.644559 -6.067064
3 7.418891 4.911417
4 3.106116 -0.545722
5 0.731407 -6.919687
6 0.421768 13.929019
7 0.236198 -9.286061
8 0.057380 2.974344
9 0.023248 -1.329968
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
P 8
1 8.031300 0.443890
2 6.169712 -1.457695
3 4.737447 1.808789
4 2.557380 -7.120063
5 1.958905 9.464353
6 0.755919 -5.409259
7 0.346062 3.647445
8 0.144393 -1.200652
P 8
1 8.031300 -3.573652
2 6.169712 15.710668
3 4.737447 -22.479168
4 2.557380 36.590892
5 1.958905 -29.892274
6 0.755919 6.083337
7 0.346062 -2.797918
8 0.144393 0.749287
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
D 7
1 2.597486 1.630523
2 2.259068 -2.017227
3 0.851914 -0.676016
4 0.374411 1.147224
5 0.151068 0.051300
6 0.058848 -0.345399
7 0.022210 -0.207316
D 7
1 2.597486 2.649823
2 2.259068 -3.493564
3 0.851914 0.658274
4 0.374411 0.579760
5 0.151068 -1.095998
6 0.058848 0.134034
7 0.022210 0.654300
S 1
1 0.018536 1.000000
P 1
1 0.206837 1.000000
D 1
1 0.434602 1.000000
F 1
1 0.503613 1.000000
F 1
1 1.291269 1.000000
G 1
1 1.106997 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
S 6
1 1.478260 0.008241
2 0.730245 -1.118360
3 0.310223 3.295080
4 0.092031 -4.237659
5 0.043335 2.590640
6 0.019667 -0.070145
S 6
1 1.478260 -2.118227
2 0.730245 5.088602
3 0.310223 -3.579907
4 0.092031 0.840281
5 0.043335 1.054358
6 0.019667 -1.140703
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
P 6
1 1.152482 -0.091813
2 0.480621 -0.493346
3 0.284194 1.772705
4 0.114904 -0.358226
5 0.060492 -0.751459
6 0.018183 -0.035985
P 6
1 1.152482 -0.550495
2 0.480621 1.999008
3 0.284194 -0.430519
4 0.114904 -2.364542
5 0.060492 1.907259
6 0.018183 -0.036759
S 1
1 0.039990 1.000000
D 1
1 0.136700 1.000000
D 1
1 0.063600 1.000000
F 1
1 0.139700 1.000000
IRON
S 8
1 25.882657 -0.010318
2 14.037755 0.230364
3 9.007794 -0.566551
4 2.068350 0.544437
5 0.993498 0.540001
6 0.471151 0.143115
7 0.102489 0.007386
8 0.036902 0.001869
S 8
1 25.882657 0.000341
2 14.037755 -0.047646
3 9.007794 0.136465
4 2.068350 -0.153371
5 0.993498 -0.288555
6 0.471151 -0.044212
7 0.102489 0.704768
8 0.036902 0.415407
S 8
1 25.882657 -0.030967
2 14.037755 -0.034192
3 9.007794 0.383443
4 2.068350 -1.259192
5 0.993498 -0.098913
6 0.471151 1.194321
7 0.102489 0.555024
8 0.036902 -1.077563
S 8
1 25.882657 0.429968
2 14.037755 -1.786544
3 9.007794 1.482641
4 2.068350 2.684004
5 0.993498 -6.152490
6 0.471151 4.806621
7 0.102489 -2.134831
8 0.036902 0.805728
S 8
1 25.882657 1.274830
2 14.037755 -6.369131
3 9.007794 7.265762
4 2.068350 -4.893384
5 0.993498 4.859963
6 0.471151 -1.939411
7 0.102489 -0.429262
8 0.036902 1.856456
S 1
1 0.017500 1.000000
P 7
1 16.659389 0.007223
2 10.450653 -0.070315
3 4.183289 0.229161
4 2.117962 0.393199
5 1.064494 0.361596
6 0.514743 0.154139
7 0.210442 0.016498
P 7
1 16.659389 -0.005560
2 10.450653 0.063506
3 4.183289 -0.276956
4 2.117962 -0.321479
5 1.064494 -0.004808
6 0.514743 0.330833
7 0.210442 0.357095
P 7
1 16.659389 0.008185
2 10.450653 -0.125348
3 4.183289 0.657186
4 2.117962 0.505908
5 1.064494 -0.773757
6 0.514743 -0.592779
7 0.210442 0.185315
P 7
1 16.659389 0.037533
2 10.450653 0.089805
3 4.183289 -1.569597
4 2.117962 1.106861
5 1.064494 1.129157
6 0.514743 -1.167998
7 0.210442 -0.795499
P 7
1 16.659389 -0.348881
2 10.450653 0.672826
3 4.183289 1.674870
4 2.117962 -3.923602
5 1.064494 2.917359
6 0.514743 0.019595
7 0.210442 -1.965905
P 1
1 0.105000 1.000000
D 6
1 10.232413 0.081591
2 4.841151 0.263190
3 2.039827 0.342856
4 0.840565 0.338326
5 0.328485 0.240730
6 0.116926 0.088375
D 6
1 10.232413 -0.086500
2 4.841151 -0.339738
3 2.039827 -0.328882
4 0.840565 0.130025
5 0.328485 0.494941
6 0.116926 0.365933
D 6
1 10.232413 -0.101424
2 4.841151 -0.548492
3 2.039827 -0.002091
4 0.840565 0.828457
5 0.328485 -0.088206
6 0.116926 -0.590958
D 6
1 10.232413 -0.233647
2 4.841151 -0.793234
3 2.039827 1.273621
4 0.840565 -0.201388
5 0.328485 -0.821928
6 0.116926 0.641824
D 1
1 0.058000 1.000000
F 1
1 0.817020 1.000000
F 1
1 2.413470 1.000000
F 1
1 6.141057 1.000000
G 1
1 1.926033 1.000000
G 1
1 4.951166 1.000000
H 1
1 4.344918 1.000000
SCANDIUM
S 8
1 14.340060 -0.078031
2 11.030816 0.229159
3 4.956052 -0.556010
4 1.248420 0.513414
5 0.625736 0.556322
6 0.308962 0.184934
7 0.068006 0.010551
8 0.026968 0.000963
S 8
1 14.340060 0.015177
2 11.030816 -0.051889
3 4.956052 0.149051
4 1.248420 -0.139407
5 0.625736 -0.321755
6 0.308962 -0.099731
7 0.068006 0.761949
8 0.026968 0.371138
S 8
1 14.340060 0.003597
2 11.030816 -0.098568
3 4.956052 0.506582
4 1.248420 -1.247846
5 0.625736 -0.404928
6 0.308962 1.402576
7 0.068006 0.684129
8 0.026968 -1.278781
S 8
1 14.340060 0.079407
2 11.030816 -0.000908
3 4.956052 -0.688282
4 1.248420 3.365983
5 0.625736 -3.459386
6 0.308962 0.232684
7 0.068006 2.050467
8 0.026968 -1.871192
S 8
1 14.340060 1.050091
2 11.030816 -1.664638
3 4.956052 0.452792
4 1.248420 3.869141
5 0.625736 -7.984445
6 0.308962 5.944605
7 0.068006 -2.855579
8 0.026968 1.647227
S 1
1 0.013500 1.000000
P 7
1 8.073316 0.035772
2 6.208610 -0.112134
3 2.639156 -0.017985
4 2.025978 0.305032
5 0.948129 0.463364
6 0.437784 0.333596
7 0.182729 0.065347
P 7
1 8.073316 -0.040371
2 6.208610 0.118321
3 2.639156 -0.017375
4 2.025978 -0.338425
5 0.948129 -0.383677
6 0.437784 0.290556
7 0.182729 0.203590
P 7
1 8.073316 -0.055793
2 6.208610 0.190050
3 2.639156 0.164316
4 2.025978 -1.133656
5 0.948129 -0.037341
6 0.437784 1.022948
7 0.182729 0.378815
P 7
1 8.073316 -0.081070
2 6.208610 0.378559
3 2.639156 -1.343150
4 2.025978 -0.455800
5 0.948129 2.060607
6 0.437784 -0.266049
7 0.182729 -1.762004
P 7
1 8.073316 -0.239711
2 6.208610 -0.027330
3 2.639156 6.554416
4 2.025978 -7.042686
5 0.948129 0.111048
6 0.437784 2.553168
7 0.182729 -3.022061
P 1
1 0.090000 1.000000
D 6
1 5.791447 0.045257
2 2.648100 0.200610
3 1.104076 0.305670
4 0.436301 0.356715
5 0.162724 0.323528
6 0.056842 0.149427
D 6
1 5.791447 -0.033400
2 2.648100 -0.332413
3 1.104076 -0.461114
4 0.436301 0.070362
5 0.162724 0.460141
6 0.056842 0.360392
D 6
1 5.791447 0.018690
2 2.648100 -0.556953
3 1.104076 -0.168370
4 0.436301 0.895198
5 0.162724 -0.048136
6 0.056842 -0.615407
D 6
1 5.791447 -0.096115
2 2.648100 -1.070892
3 1.104076 1.337547
4 0.436301 -0.182631
5 0.162724 -0.751139
6 0.056842 0.631839
D 1
1 0.028000 1.000000
F 1
1 0.350775 1.000000
F 1
1 2.750970 1.000000
F 1
1 1.151958 1.000000
G 1
1 1.086040 1.000000
G 1
1 2.709130 1.000000
H 1
1 2.187900 1.000000
ZINC
S 8
1 22.307721 -0.035476
2 17.159785 0.368381
3 13.199835 -0.613613
4 2.677376 0.613159
5 1.184813 0.520106
6 0.467852 0.064820
7 0.148337 -0.003007
8 0.051068 0.002372
S 8
1 22.307721 -0.005048
2 17.159785 -0.052386
3 13.199835 0.128796
4 2.677376 -0.195106
5 1.184813 -0.277562
6 0.467852 -0.006175
7 0.148337 0.714318
8 0.051068 0.425003
S 8
1 22.307721 0.215443
2 17.159785 -0.424470
3 13.199835 0.062047
4 2.677376 0.883307
5 1.184813 -0.198460
6 0.467852 -0.488003
7 0.148337 -0.980381
8 0.051068 1.126140
S 8
1 22.307721 0.787030
2 17.159785 -1.868246
3 13.199835 0.890400
4 2.677376 2.170779
5 1.184813 -2.194257
6 0.467852 -0.370226
7 0.148337 1.610223
8 0.051068 -0.780105
S 8
1 22.307721 3.214221
2 17.159785 -8.896761
3 13.199835 6.274343
4 2.677376 1.007908
5 1.184813 -3.786367
6 0.467852 4.143892
7 0.148337 -2.434650
8 0.051068 0.540521
S 1
1 0.025000 1.000000
P 7
1 21.442521 0.015147
2 16.493675 -0.059821
3 5.884905 0.248797
4 2.911305 0.405926
5 1.449559 0.344426
6 0.699905 0.132627
7 0.276113 0.011440
P 7
1 21.442521 -0.008913
2 16.493675 0.056732
3 5.884905 -0.378364
4 2.911305 -0.323737
5 1.449559 0.120265
6 0.699905 0.390628
7 0.276113 0.317217
P 7
1 21.442521 0.002837
2 16.493675 -0.076615
3 5.884905 0.684701
4 2.911305 0.341587
5 1.449559 -0.832886
6 0.699905 -0.415762
7 0.276113 0.243662
P 7
1 21.442521 0.122936
2 16.493675 -0.075150
3 5.884905 -1.440238
4 2.911305 1.250002
5 1.449559 0.855954
6 0.699905 -1.113359
7 0.276113 -0.781070
P 7
1 21.442521 -0.783495
2 16.493675 1.165359
3 5.884905 1.423092
4 2.911305 -3.725499
5 1.449559 3.049883
6 0.699905 -0.269493
7 0.276113 -1.793060
P 1
1 0.140000 1.000000
D 6
1 16.423495 0.069648
2 8.076103 0.254450
3 3.561545 0.331895
4 1.522508 0.336792
5 0.618350 0.249702
6 0.226736 0.092431
D 6
1 16.423495 -0.096634
2 8.076103 -0.394295
3 3.561545 -0.368146
4 1.522508 0.225925
5 0.618350 0.518695
6 0.226736 0.251161
D 6
1 16.423495 -0.091934
2 8.076103 -0.582693
3 3.561545 0.115688
4 1.522508 0.873563
5 0.618350 -0.287109
6 0.226736 -0.552124
D 6
1 16.423495 -0.199538
2 8.076103 -0.755426
3 3.561545 1.161486
4 1.522508 -0.089947
5 0.618350 -0.907980
6 0.226736 0.607735
D 1
1 0.114000 1.000000
F 1
1 1.100364 1.000000
F 1
1 3.449349 1.000000
F 1
1 9.118726 1.000000
G 1
1 2.458936 1.000000
G 1
1 7.197913 1.000000
H 1
1 5.710068 1.000000
VANADIUM
S 8
1 18.360298 -0.023212
2 11.577461 0.200288
3 6.390046 -0.554320
4 1.528787 0.565283
5 0.728830 0.543474
6 0.349741 0.134989
7 0.084685 0.008039
8 0.031952 0.002293
S 8
1 18.360298 0.002873
2 11.577461 -0.043911
3 6.390046 0.144148
4 1.528787 -0.165823
5 0.728830 -0.313756
6 0.349741 -0.055699
7 0.084685 0.717312
8 0.031952 0.416763
S 8
1 18.360298 -0.031819
2 11.577461 -0.046029
3 6.390046 0.462693
4 1.528787 -1.442433
5 0.728830 -0.000277
6 0.349741 1.287516
7 0.084685 0.431527
8 0.031952 -1.042715
S 8
1 18.360298 0.122350
2 11.577461 -0.172159
3 6.390046 -0.404415
4 1.528787 3.033929
5 0.728830 -3.605592
6 0.349741 0.680494
7 0.084685 1.789742
8 0.031952 -1.637100
S 8
1 18.360298 0.682255
2 11.577461 -1.805171
3 6.390046 1.265422
4 1.528787 2.580047
5 0.728830 -6.324731
6 0.349741 5.377920
7 0.084685 -2.862113
8 0.031952 1.455052
S 1
1 0.016000 1.000000
P 7
1 13.883264 0.003648
2 6.174000 -0.175046
3 4.772897 0.155473
4 2.182411 0.346594
5 1.049492 0.443410
6 0.492680 0.263803
7 0.206309 0.042826
P 7
1 13.883264 -0.004258
2 6.174000 0.186132
3 4.772897 -0.192145
4 2.182411 -0.384477
5 1.049492 -0.232167
6 0.492680 0.303537
7 0.206309 0.264620
P 7
1 13.883264 0.007159
2 6.174000 -0.382858
3 4.772897 0.418004
4 2.182411 0.934866
5 1.049492 -0.287782
6 0.492680 -0.927823
7 0.206309 -0.149248
P 7
1 13.883264 -0.029428
2 6.174000 1.279254
3 4.772897 -1.988262
4 2.182411 -0.569290
5 1.049492 2.090593
6 0.492680 -0.734301
7 0.206309 -1.405388
P 7
1 13.883264 0.023729
2 6.174000 1.948424
3 4.772897 -4.240938
4 2.182411 2.998392
5 1.049492 -0.327057
6 0.492680 -2.200438
7 0.206309 2.902526
P 1
1 0.100000 1.000000
D 6
1 7.384196 0.067593
2 3.350355 0.246802
3 1.398721 0.336404
4 0.571472 0.349348
5 0.223722 0.260107
6 0.081466 0.096334
D 6
1 7.384196 -0.063942
2 3.350355 -0.348023
3 1.398721 -0.366609
4 0.571472 0.116939
5 0.223722 0.488920
6 0.081466 0.364762
D 6
1 7.384196 -0.044709
2 3.350355 -0.597343
3 1.398721 -0.033960
4 0.571472 0.882317
5 0.223722 -0.129939
6 0.081466 -0.587769
D 6
1 7.384196 -0.232991
2 3.350355 -0.893533
3 1.398721 1.453019
4 0.571472 -0.429664
5 0.223722 -0.653894
6 0.081466 0.637078
D 1
1 0.040000 1.000000
F 1
1 0.609615 1.000000
F 1
1 2.266045 1.000000
F 1
1 4.034968 1.000000
G 1
1 1.862300 1.000000
G 1
1 4.493135 1.000000
H 1
1 2.943397 1.000000
NICKEL
S 8
1 30.258290 -0.006754
2 15.329562 0.285782
3 10.827340 -0.617275
4 2.529540 0.528687
5 1.212611 0.546651
6 0.569930 0.153300
7 0.111595 0.006357
8 0.039214 0.000559
S 8
1 30.258290 -0.000711
2 15.329562 -0.052825
3 10.827340 0.134235
4 2.529540 -0.135340
5 1.212611 -0.276025
6 0.569930 -0.041762
7 0.111595 0.712058
8 0.039214 0.395186
S 8
1 30.258290 -0.028867
2 15.329562 -0.026894
3 10.827340 0.325312
4 2.529540 -1.017838
5 1.212611 -0.263044
6 0.569930 1.078192
7 0.111595 0.768498
8 0.039214 -1.218367
S 8
1 30.258290 0.077232
2 15.329562 -0.172441
3 10.827340 -0.285653
4 2.529540 2.483551
5 1.212611 -2.236910
6 0.569930 -0.309581
7 0.111595 1.731936
8 0.039214 -1.354586
S 8
1 30.258290 -0.371856
2 15.329562 2.115572
3 10.827340 -1.875080
4 2.529540 -2.731699
5 1.212611 6.025353
6 0.569930 -4.432439
7 0.111595 1.719811
8 0.039214 -0.504806
S 1
1 0.020000 1.000000
P 7
1 17.542947 0.018554
2 13.493407 -0.069837
3 4.676387 0.282703
4 2.262485 0.422489
5 1.104951 0.325854
6 0.524422 0.107669
7 0.201013 0.008076
P 7
1 17.542947 -0.010625
2 13.493407 0.056656
3 4.676387 -0.349026
4 2.262485 -0.282173
5 1.104951 0.094042
6 0.524422 0.364373
7 0.201013 0.428117
P 7
1 17.542947 0.009328
2 13.493407 -0.094785
3 4.676387 0.767269
4 2.262485 0.264838
5 1.104951 -0.879272
6 0.524422 -0.391378
7 0.201013 0.416768
P 7
1 17.542947 -0.142759
2 13.493407 0.103869
3 4.676387 1.485555
4 2.262485 -1.470537
5 1.104951 -0.668792
6 0.524422 1.308684
7 0.201013 0.316027
P 7
1 17.542947 -0.896533
2 13.493407 1.362048
3 4.676387 1.146521
4 2.262485 -3.542611
5 1.104951 3.411034
6 0.524422 -0.954567
7 0.201013 -1.262489
P 1
1 0.100000 1.000000
D 6
1 12.226319 0.083677
2 5.865728 0.274473
3 2.498731 0.342297
4 1.032777 0.331910
5 0.402547 0.234937
6 0.141517 0.086590
D 6
1 12.226319 -0.097977
2 5.865728 -0.364843
3 2.498731 -0.311735
4 1.032777 0.173709
5 0.402547 0.495418
6 0.141517 0.335459
D 6
1 12.226319 -0.112487
2 5.865728 -0.533716
3 2.498731 0.049232
4 1.032777 0.800619
5 0.402547 -0.113290
6 0.141517 -0.599733
D 6
1 12.226319 -0.244385
2 5.865728 -0.758147
3 2.498731 1.242338
4 1.032777 -0.172956
5 0.402547 -0.841311
6 0.141517 0.639784
D 1
1 0.070000 1.000000
F 1
1 0.815699 1.000000
F 1
1 7.146715 1.000000
F 1
1 2.646736 1.000000
G 1
1 1.982205 1.000000
G 1
1 5.841060 1.000000
H 1
1 4.638902 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
S 8
1 9.767225 -0.640259
2 7.513250 0.892788
3 2.694294 0.243552
4 0.633389 -8.466251
5 0.409050 12.435451
6 0.201657 -5.244962
7 0.034640 0.390300
8 0.015189 0.242031
S 8
1 9.767225 2.808935
2 7.513250 -4.391430
3 2.694294 2.903666
4 0.633389 -3.103529
5 0.409050 1.662938
6 0.201657 1.016399
7 0.034640 -2.312061
8 0.015189 1.908932
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
P 7
1 6.343477 -0.390373
2 4.879598 0.794580
3 3.131868 0.019154
4 1.246199 -3.704536
5 0.649813 5.636475
6 0.292612 -3.976681
7 0.122257 1.525905
P 7
1 6.343477 4.215679
2 4.879598 -10.622705
3 3.131868 10.530147
4 1.246199 -7.904990
5 0.649813 6.187374
6 0.292612 -2.757044
7 0.122257 0.782126
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
D 6
1 3.634479 -0.076942
2 0.636322 -0.840401
3 0.192312 1.314372
4 0.052088 -0.343322
5 0.016287 -0.031323
6 0.005344 -0.093352
D 6
1 3.634479 0.759835
2 0.636322 -0.234624
3 0.192312 -0.164982
4 0.052088 0.925047
5 0.016287 -0.688622
6 0.005344 0.046366
S 1
1 0.398962 1.000000
P 1
1 0.248810 1.000000
D 1
1 0.376507 1.000000
F 1
1 0.497178 1.000000
F 1
1 1.125130 1.000000
G 1
1 0.929753 1.000000
MANGANESE
S 8
1 23.645068 -0.014659
2 13.462029 0.223661
3 8.212629 -0.564535
4 1.859943 0.554600
5 0.889754 0.534536
6 0.422560 0.142766
7 0.097455 0.004770
8 0.035595 0.000441
S 8
1 23.645068 0.001613
2 13.462029 -0.047599
3 8.212629 0.136570
4 1.859943 -0.160624
5 0.889754 -0.264489
6 0.422560 -0.060593
7 0.097455 0.633136
8 0.035595 0.490003
S 8
1 23.645068 -0.040623
2 13.462029 -0.045716
3 8.212629 0.504797
4 1.859943 -1.831860
5 0.889754 0.491612
6 0.422560 1.193469
7 0.097455 0.124452
8 0.035595 -0.716669
S 8
1 23.645068 0.162229
2 13.462029 -0.409782
3 8.212629 -0.089043
4 1.859943 3.105762
5 0.889754 -4.484535
6 0.422560 1.708160
7 0.097455 1.307897
8 0.035595 -1.490146
S 8
1 23.645068 0.704071
2 13.462029 -2.598445
3 8.212629 2.376836
4 1.859943 1.391972
5 0.889754 -4.717697
6 0.422560 4.522334
7 0.097455 -2.927992
8 0.035595 1.875388
S 1
1 0.018000 1.000000
P 7
1 17.803317 0.003171
2 8.834995 -0.080060
3 4.161340 0.185735
4 2.129196 0.375367
5 1.063713 0.388624
6 0.510141 0.192450
7 0.211302 0.026146
P 7
1 17.803317 -0.004080
2 8.834995 0.117011
3 4.161340 -0.361627
4 2.129196 -0.563508
5 1.063713 0.102395
6 0.510141 0.571356
7 0.211302 0.310046
P 7
1 17.803317 0.005030
2 8.834995 -0.156795
3 4.161340 0.602679
4 2.129196 0.513609
5 1.063713 -0.908215
6 0.510141 -0.418146
7 0.211302 0.371296
P 7
1 17.803317 0.014899
2 8.834995 0.225576
3 4.161340 -1.784375
4 2.129196 1.175073
5 1.063713 1.191127
6 0.510141 -1.327791
7 0.211302 -0.567365
P 7
1 17.803317 -0.202411
2 8.834995 0.501844
3 4.161340 1.819051
4 2.129196 -4.085961
5 1.063713 3.041186
6 0.510141 -0.107117
7 0.211302 -1.916742
P 1
1 0.105000 1.000000
D 6
1 9.253736 0.076285
2 4.363016 0.247722
3 1.834821 0.330050
4 0.756118 0.334518
5 0.296092 0.263545
6 0.106125 0.118241
D 6
1 9.253736 -0.085874
2 4.363016 -0.354436
3 1.834821 -0.361447
4 0.756118 0.126629
5 0.296092 0.481402
6 0.106125 0.347897
D 6
1 9.253736 -0.091633
2 4.363016 -0.585058
3 1.834821 0.047403
4 0.756118 0.839531
5 0.296092 -0.138765
6 0.106125 -0.544890
D 6
1 9.253736 -0.232214
2 4.363016 -0.802283
3 1.834821 1.328790
4 0.756118 -0.310552
5 0.296092 -0.744041
6 0.106125 0.608147
D 1
1 0.050000 1.000000
F 1
1 0.605263 1.000000
F 1
1 1.903458 1.000000
F 1
1 4.999938 1.000000
G 1
1 1.601712 1.000000
G 1
1 4.404981 1.000000
H 1
1 3.584182 1.000000
HYDROGEN
S 6
1 6.359201 -0.004943
2 3.546637 0.049579
3 1.493442 0.037176
4 0.551948 0.287908
5 0.207203 0.009543
6 0.079234 0.770084
S 6
1 6.359201 -0.016672
2 3.546637 -0.005774
3 1.493442 -0.227982
4 0.551948 -0.285652
5 0.207203 -1.071579
6 0.079234 1.423767
S 6
1 6.359201 -0.018886
2 3.546637 -0.058854
3 1.493442 -0.556988
4 0.551948 -1.084022
5 0.207203 2.721525
6 0.079234 -1.458091
S 6
1 6.359201 -0.081999
2 3.546637 -0.069460
3 1.493442 -2.075555
4 0.551948 4.125180
5 0.207203 -3.407591
6 0.079234 1.264873
S 1
1 0.102700 1.000000
P 1
1 2.292000 1.000000
P 1
1 0.838000 1.000000
P 1
1 0.292000 1.000000
D 1
1 2.062000 1.000000
D 1
1 0.662000 1.000000
F 1
1 1.397000 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
S 9
1 7.668827 -0.160137
2 5.899098 0.132541
3 4.537768 0.413133
4 1.939767 -1.481466
5 0.485416 6.593089
6 0.316438 -5.746413
7 0.191001 -0.649048
8 0.046602 2.273219
9 0.019586 -1.391931
S 9
1 7.668827 2.487652
2 5.899098 -7.386905
3 4.537768 5.928959
4 1.939767 -0.493136
5 0.485416 -11.812316
6 0.316438 22.222535
7 0.191001 -13.106317
8 0.046602 3.361152
9 0.019586 -1.492533
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
P 8
1 5.748216 0.441868
2 4.359494 -1.422805
3 2.694811 6.538463
4 2.054688 -12.051914
5 1.325476 10.226631
6 0.533933 -6.343621
7 0.252234 4.041302
8 0.106579 -1.253559
P 8
1 5.748216 -4.314390
2 4.359494 14.729282
3 2.694811 -49.406606
4 2.054688 61.173353
5 1.325476 -26.324104
6 0.533933 6.785296
7 0.252234 -3.050998
8 0.106579 0.779468
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
D 7
1 1.291237 0.073354
2 0.620118 -1.374534
3 0.245894 1.685846
4 0.100378 -0.480729
5 0.043471 -0.254943
6 0.019366 -0.159212
7 0.005614 0.012185
D 7
1 1.291237 0.665769
2 0.620118 -0.112516
3 0.245894 -1.118617
4 0.100378 1.996063
5 0.043471 -1.287636
6 0.019366 -0.062097
7 0.005614 -0.065178
S 1
1 0.044672 1.000000
P 1
1 0.148023 1.000000
D 1
1 0.280688 1.000000
F 1
1 0.338308 1.000000
F 1
1 1.039840 1.000000
G 1
1 0.814130 1.000000
COPPER
S 8
1 27.846787 -0.019337
2 21.420605 0.088614
3 10.537250 -0.355859
4 2.535596 0.538088
5 1.249684 0.511137
6 0.599846 0.147640
7 0.115508 0.005905
8 0.040127 0.000168
S 8
1 27.846787 -0.002653
2 21.420605 -0.007542
3 10.537250 0.079756
4 2.535596 -0.155301
5 1.249684 -0.253078
6 0.599846 -0.028168
7 0.115508 0.712360
8 0.040127 0.388847
S 8
1 27.846787 -0.108225
2 21.420605 0.155097
3 10.537250 0.156606
4 2.535596 -1.025066
5 1.249684 -0.115985
6 0.599846 0.963662
7 0.115508 0.819969
8 0.040127 -1.230596
S 8
1 27.846787 0.308358
2 21.420605 -0.499172
3 10.537250 -0.075195
4 2.535596 2.516321
5 1.249684 -2.492951
6 0.599846 -0.137030
7 0.115508 1.613150
8 0.040127 -1.236465
S 8
1 27.846787 1.279156
2 21.420605 -2.318256
3 10.537250 1.383616
4 2.535596 2.295548
5 1.249684 -5.779232
6 0.599846 4.420432
7 0.115508 -1.710334
8 0.040127 0.552647
S 1
1 0.020000 1.000000
P 7
1 18.594006 0.003652
2 14.303011 -0.037076
3 5.631420 0.217120
4 2.683011 0.440973
5 1.258573 0.358723
6 0.574084 0.114846
7 0.209230 0.007316
P 7
1 18.594006 -0.005212
2 14.303011 0.047110
3 5.631420 -0.332863
4 2.683011 -0.357365
5 1.258573 0.140341
6 0.574084 0.398939
7 0.209230 0.415033
P 7
1 18.594006 0.004617
2 14.303011 -0.078992
3 5.631420 0.652499
4 2.683011 0.379411
5 1.258573 -0.901852
6 0.574084 -0.351232
7 0.209230 0.465721
P 7
1 18.594006 -0.097012
2 14.303011 0.041139
3 5.631420 1.373807
4 2.683011 -1.146739
5 1.258573 -0.893878
6 0.574084 1.379927
7 0.209230 0.241322
P 7
1 18.594006 0.774459
2 14.303011 -1.224682
3 5.631420 -1.163829
4 2.683011 3.273509
5 1.258573 -2.920338
6 0.574084 0.714647
7 0.209230 1.304414
P 1
1 0.105000 1.000000
D 6
1 15.787287 0.084222
2 7.203213 0.255433
3 2.973606 0.349966
4 1.207024 0.341672
5 0.464046 0.241697
6 0.161015 0.092583
D 6
1 15.787287 -0.103533
2 7.203213 -0.358095
3 2.973606 -0.347318
4 1.207024 0.199302
5 0.464046 0.494175
6 0.161015 0.341900
D 6
1 15.787287 0.107244
2 7.203213 0.497247
3 2.973606 0.016638
4 1.207024 -0.888579
5 0.464046 0.062604
6 0.161015 0.701567
D 6
1 15.787287 -0.220914
2 7.203213 -0.735792
3 2.973606 1.073012
4 1.207024 0.353164
5 0.464046 -0.581493
6 0.161015 0.748439
D 1
1 0.800000 1.000000
F 1
1 8.512609 1.000000
F 1
1 3.033526 1.000000
G 1
1 2.210568 1.000000
G 1
1 6.552008 1.000000
H 1
1 5.052863 1.000000
F 1
1 0.938528 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
S 8
1 8.550325 0.004514
2 5.842621 0.127845
3 1.648331 -2.360678
4 0.671392 10.218845
5 0.400830 -11.064696
6 0.172129 3.633466
7 0.027883 0.018365
8 0.012661 -0.454664
S 8
1 8.550325 0.847149
2 5.842621 -1.482328
3 1.648331 1.310117
4 0.671392 0.831124
5 0.400830 -2.982324
6 0.172129 2.502452
7 0.027883 -2.935821
8 0.012661 2.379018
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
P 7
1 5.889092 0.041785
2 3.217760 -0.862073
3 2.244936 2.321945
4 0.872867 -8.889588
5 0.570741 10.274385
6 0.245890 -4.504365
7 0.102479 1.535194
P 7
1 5.889092 1.462653
2 3.217760 -9.708347
3 2.244936 12.988980
4 0.872867 -11.840361
5 0.570741 9.445273
6 0.245890 -2.563085
7 0.102479 0.649430
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
D 6
1 2.495395 1.332417
2 1.888219 -1.771911
3 0.402947 -0.026731
4 0.060596 1.152020
5 0.023404 -0.978846
6 0.009039 0.085496
D 6
1 2.495395 -2.102233
2 1.888219 2.905964
3 0.402947 -0.707112
4 0.060596 0.884276
5 0.023404 -0.643690
6 0.009039 0.025097
S 1
1 0.070711 1.000000
P 1
1 0.172591 1.000000
D 1
1 0.227673 1.000000
F 1
1 0.349853 1.000000
F 1
1 0.711023 1.000000
G 1
1 0.626345 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
S 8
1 13.477361 0.044286
2 10.366318 0.050856
3 4.451759 -0.712139
4 1.034535 3.410218
5 0.564680 -2.419355
6 0.301117 -1.067876
7 0.067769 1.860022
8 0.026665 -1.143686
S 8
1 13.477361 -0.921727
2 10.366318 1.420992
3 4.451759 -0.257945
4 1.034535 -5.485149
5 0.564680 11.036964
6 0.301117 -7.473783
7 0.067769 2.506560
8 0.026665 -1.146327
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
P 7
1 7.675629 0.058709
2 5.900655 0.165904
3 2.665766 -0.848016
4 2.044642 -1.519120
5 0.918736 4.069132
6 0.421800 -3.376440
7 0.176537 1.237197
P 7
1 7.675629 -0.469099
2 5.900655 0.136810
3 2.665766 11.935066
4 2.044642 -15.506656
5 0.918736 6.743602
6 0.421800 -3.357922
7 0.176537 0.946169
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
D 6
1 5.262963 -0.005744
2 2.239047 -0.907685
3 0.848828 0.505431
4 0.301758 0.676700
5 0.100864 -0.408355
6 0.032751 -0.242543
D 6
1 5.262963 -0.148799
2 2.239047 -0.740245
3 0.848828 1.361242
4 0.301758 -0.985972
5 0.100864 -0.143122
6 0.032751 0.651668
S 1
1 0.026301 1.000000
P 1
1 0.027772 1.000000
D 1
1 0.053700 1.000000
F 1
1 0.488300 1.000000
F 1
1 0.116500 1.000000
G 1
1 0.146600 1.000000
TITANIUM
S 8
1 15.219933 -0.073265
2 11.699608 0.235541
3 5.687890 -0.550536
4 1.336288 0.594155
5 0.624474 0.540870
6 0.295808 0.112045
7 0.076436 0.007476
8 0.029425 0.002550
S 8
1 15.219933 0.013450
2 11.699608 -0.052264
3 5.687890 0.146213
4 1.336288 -0.175669
5 0.624474 -0.328641
6 0.295808 -0.040926
7 0.076436 0.732596
8 0.029425 0.402040
S 8
1 15.219933 -0.031752
2 11.699608 -0.047623
3 5.687890 0.467057
4 1.336288 -1.441960
5 0.624474 0.064029
6 0.295808 1.247941
7 0.076436 0.439242
8 0.029425 -1.071834
S 8
1 15.219933 0.218320
2 11.699608 -0.247574
3 5.687890 -0.446350
4 1.336288 3.082414
5 0.624474 -3.762793
6 0.295808 0.834080
7 0.076436 1.745087
8 0.029425 -1.609358
S 8
1 15.219933 1.388743
2 11.699608 -2.346606
3 5.687890 1.066202
4 1.336288 2.494357
5 0.624474 -6.218348
6 0.295808 5.573711
7 0.076436 -3.234025
8 0.029425 1.721845
S 1
1 0.015000 1.000000
P 7
1 10.379118 0.020139
2 7.983937 -0.041713
3 6.141490 -0.055348
4 2.303689 0.302880
5 1.071753 0.469056
6 0.489880 0.321537
7 0.203240 0.059823
P 7
1 10.379118 -0.026727
2 7.983937 0.062910
3 6.141490 0.030277
4 2.303689 -0.360398
5 1.071753 -0.351747
6 0.489880 0.285495
7 0.203240 0.209200
P 7
1 10.379118 -0.027196
2 7.983937 0.046963
3 6.141490 0.132917
4 2.303689 -0.967489
5 1.071753 -0.049570
6 0.489880 1.032371
7 0.203240 0.339639
P 7
1 10.379118 -0.454481
2 7.983937 1.483150
3 6.141490 -1.151116
4 2.303689 -1.513356
5 1.071753 2.250354
6 0.489880 -0.353750
7 0.203240 -1.724932
P 7
1 10.379118 1.620289
2 7.983937 -5.832172
3 6.141490 5.768479
4 2.303689 -1.251463
5 1.071753 -1.431923
6 0.489880 3.248779
7 0.203240 -3.349661
P 1
1 0.100000 1.000000
D 6
1 6.490086 0.059096
2 2.981939 0.226612
3 1.253123 0.323168
4 0.508429 0.354961
5 0.196258 0.285475
6 0.070470 0.114711
D 6
1 6.490086 -0.050402
2 2.981939 -0.335530
3 1.253123 -0.400756
4 0.508429 0.083919
5 0.196258 0.478069
6 0.070470 0.376742
D 6
1 6.490086 -0.013220
2 2.981939 -0.584162
3 1.253123 -0.113546
4 0.508429 0.898000
5 0.196258 -0.079932
6 0.070470 -0.602523
D 6
1 6.490086 -0.181592
2 2.981939 -0.981880
3 1.253123 1.426799
4 0.508429 -0.322724
5 0.196258 -0.700484
6 0.070470 0.629163
D 1
1 0.035000 1.000000
F 1
1 0.412936 1.000000
F 1
1 1.318974 1.000000
F 1
1 3.218988 1.000000
G 1
1 1.198889 1.000000
G 1
1 3.118753 1.000000
H 1
1 2.558085 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
S 6
1 1.478260 -0.141159
2 0.730245 0.624950
3 0.310223 -0.305184
4 0.092031 -3.427996
5 0.043335 5.157414
6 0.019667 -2.323563
S 6
1 1.478260 0.525461
2 0.730245 -2.551559
3 0.310223 4.755408
4 0.092031 -5.892065
5 0.043335 5.132835
6 0.019667 -1.748376
S 1
1 0.023070 1.000000
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
P 6
1 1.191176 0.040009
2 0.688275 -0.174299
3 0.158308 0.297309
4 0.094423 1.054921
5 0.036269 -0.693321
6 0.014748 -0.360859
P 6
1 1.191176 0.049373
2 0.688275 -0.316164
3 0.158308 3.096768
4 0.094423 -3.109690
5 0.036269 0.145766
6 0.014748 0.651657
D 1
1 0.136700 1.000000
D 1
1 0.063600 1.000000
F 1
1 0.139700 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
S 6
1 1.534946 1.888350
2 1.126766 -6.876878
3 0.791542 6.623484
4 0.178640 -1.836895
5 0.073776 -0.300817
6 0.032780 1.035726
S 6
1 1.534946 -2.442333
2 1.126766 3.460239
3 0.791542 0.148521
4 0.178640 -3.441646
5 0.073776 4.916180
6 0.032780 -2.706087
S 1
1 0.058900 1.000000
P 3
1 3.619000 0.029105
2 0.711000 0.169466
3 0.195100 0.512969
P 1
1 0.143800 1.000000
P 1
1 0.049940 1.000000
D 1
1 0.180300 1.000000
D 1
1 0.348000 1.000000
F 1
1 0.325000 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
S 8
1 12.069048 -0.676705
2 9.279420 0.981397
3 3.843824 0.157663
4 0.980495 -4.793247
5 0.507987 7.530417
6 0.235140 -3.931210
7 0.038580 0.344567
8 0.016566 0.214648
S 8
1 12.069048 3.855148
2 9.279420 -6.361399
3 3.843824 4.304962
4 0.980495 -3.593827
5 0.507987 2.455262
6 0.235140 0.029479
7 0.038580 -1.678517
8 0.016566 1.479492
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
P 7
1 7.064005 -0.052045
2 5.416953 0.351154
3 2.711517 -0.198625
4 2.078824 -2.045908
5 0.854092 3.768536
6 0.374019 -3.432447
7 0.154283 1.536047
P 7
1 7.064005 0.317572
2 5.416953 -1.767431
3 2.711517 14.615325
4 2.078824 -16.279295
5 0.854092 5.501568
6 0.374019 -2.784944
7 0.154283 0.858224
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
D 6
1 2.800270 -0.692360
2 0.814743 0.054140
3 0.214162 0.860364
4 0.052469 -0.224203
5 0.016177 -0.015374
6 0.005297 -0.066302
D 6
1 2.800270 0.949204
2 0.814743 -1.163227
3 0.214162 0.913016
4 0.052469 -0.114406
5 0.016177 -0.062331
6 0.005297 -0.050799
S 1
1 0.018206 1.000000
P 1
1 0.174519 1.000000
D 1
1 0.070000 1.000000
F 1
1 0.204000 1.000000
F 1
1 0.068000 1.000000
G 1
1 0.888000 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 6
1 14.724593 -0.104628
2 5.876024 -0.758661
3 2.184104 -0.418641
4 0.859307 1.932151
5 0.346900 -0.644297
6 0.140004 -0.560811
S 1
1 0.297600 1.000000
P 1
1 5.994000 1.000000
P 1
1 1.745000 1.000000
P 1
1 0.560000 1.000000
D 1
1 4.299000 1.000000
D 1
1 1.223000 1.000000
F 1
1 2.680000 1.000000
CHROMIUM
S 8
1 20.873522 -0.018325
2 12.659846 0.201956
3 7.354468 -0.536231
4 1.649421 0.566443
5 0.787288 0.532355
6 0.374416 0.127019
7 0.091528 0.007694
8 0.033937 0.002901
S 8
1 20.873522 0.002335
2 12.659846 -0.045706
3 7.354468 0.140403
4 1.649421 -0.174037
5 0.787288 -0.303901
6 0.374416 -0.042007
7 0.091528 0.705589
8 0.033937 0.424512
S 8
1 20.873522 -0.036655
2 12.659846 -0.029926
3 7.354468 0.423092
4 1.649421 -1.499751
5 0.787288 0.165705
6 0.374416 1.210049
7 0.091528 0.386886
8 0.033937 -0.996321
S 8
1 20.873522 0.129840
2 12.659846 -0.235286
3 7.354468 -0.277227
4 1.649421 2.934469
5 0.787288 -3.649836
6 0.374416 0.800115
7 0.091528 1.697296
8 0.033937 -1.562651
S 8
1 20.873522 0.639757
2 12.659846 -1.921269
3 7.354468 1.489592
4 1.649421 2.333281
5 0.787288 -5.963462
6 0.374416 5.188380
7 0.091528 -2.795759
8 0.033937 1.354657
S 1
1 0.017000 1.000000
P 7
1 18.121991 0.001927
2 7.510490 -0.101677
3 4.409955 0.147326
4 2.158933 0.363875
5 1.057519 0.420813
6 0.501316 0.223477
7 0.210059 0.031914
P 7
1 18.121991 -0.002319
2 7.510490 0.105040
3 4.409955 -0.185359
4 2.158933 -0.399926
5 1.057519 -0.132928
6 0.501316 0.338694
7 0.210059 0.261723
P 7
1 18.121991 0.004053
2 7.510490 -0.208320
3 4.409955 0.412232
4 2.158933 0.836587
5 1.057519 -0.523185
6 0.501316 -0.791625
7 0.210059 -0.067599
P 7
1 18.121991 -0.008795
2 7.510490 0.477214
3 4.409955 -1.520743
4 2.158933 0.051536
5 1.057519 1.847344
6 0.501316 -0.964678
7 0.210059 -1.210775
P 7
1 18.121991 0.067259
2 7.510490 0.232599
3 4.409955 -2.573728
4 2.158933 3.554905
5 1.057519 -1.415443
6 0.501316 -1.415038
7 0.210059 2.671861
P 1
1 0.105000 1.000000
D 6
1 8.430220 0.074668
2 3.951450 0.244538
3 1.658641 0.337668
4 0.684856 0.347566
5 0.269935 0.255319
6 0.098084 0.093373
D 6
1 8.430220 -0.077497
2 3.951450 -0.344496
3 1.658641 -0.362186
4 0.684856 0.128854
5 0.269935 0.490414
6 0.098084 0.357756
D 6
1 8.430220 -0.065325
2 3.951450 -0.567648
3 1.658641 -0.038105
4 0.684856 0.873066
5 0.269935 -0.117794
6 0.098084 -0.597830
D 6
1 8.430220 -0.238828
2 3.951450 -0.854329
3 1.658641 1.385147
4 0.684856 -0.327994
5 0.269935 -0.738872
6 0.098084 0.651519
D 1
1 0.049000 1.000000
F 1
1 0.550420 1.000000
F 1
1 1.743525 1.000000
F 1
1 4.486405 1.000000
G 1
1 1.455987 1.000000
G 1
1 3.945120 1.000000
H 1
1 3.164456 1.000000
Missing empty lines at end of basis sets
2016-09-20 09:49:20 +02:00
Reference in New Issue Copy Permalink