mirror of
https://github.com/QuantumPackage/qp2.git
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1855 lines
42 KiB
Plaintext
1855 lines
42 KiB
Plaintext
LITHIUM
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S 6
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1 1.865990 0.005887
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2 0.725995 -0.057751
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3 0.309251 -0.111789
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4 0.110313 0.361605
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5 0.048874 -0.241554
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6 0.021768 1.027902
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S 6
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1 1.865990 0.021568
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2 0.725995 -0.162539
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3 0.309251 0.000231
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4 0.110313 0.104303
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5 0.048874 2.112288
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6 0.021768 -1.974803
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S 6
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1 1.865990 -0.030846
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2 0.725995 0.243037
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3 0.309251 0.304338
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4 0.110313 -3.800734
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5 0.048874 5.123011
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6 0.021768 -2.224756
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S 1
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1 0.028050 1.000000
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P 3
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1 1.534000 0.022786
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2 0.274900 0.139102
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3 0.073620 0.500375
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P 1
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1 0.024030 1.000000
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D 1
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1 0.123900 1.000000
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COBALT
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S 8
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1 27.936522 -0.007474
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2 14.938011 0.211936
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3 9.769645 -0.533263
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4 2.251871 0.534471
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5 1.088580 0.536750
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6 0.516218 0.148044
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7 0.106962 0.006975
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8 0.038033 0.001213
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S 8
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1 27.936522 -0.000439
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2 14.938011 -0.040887
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3 9.769645 0.123856
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4 2.251871 -0.148786
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5 1.088580 -0.279173
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6 0.516218 -0.040667
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7 0.106962 0.707853
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8 0.038033 0.405219
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S 8
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1 27.936522 -0.033770
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2 14.938011 0.003260
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3 9.769645 0.314156
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4 2.251871 -1.179802
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5 1.088580 -0.118347
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6 0.516218 1.122775
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7 0.106962 0.645616
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8 0.038033 -1.134673
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S 8
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1 27.936522 0.089581
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2 14.938011 -0.217837
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3 9.769645 -0.222945
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4 2.251871 2.575928
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5 1.088580 -2.608916
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6 0.516218 -0.032275
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7 0.106962 1.752589
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8 0.038033 -1.413735
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S 1
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1 0.019000 1.000000
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P 7
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1 16.310172 0.017617
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2 12.545701 -0.067242
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3 4.409154 0.253781
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4 2.172600 0.411786
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5 1.075832 0.341583
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6 0.516678 0.127173
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7 0.205354 0.011320
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P 7
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1 16.310172 -0.013146
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2 12.545701 0.059393
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3 4.409154 -0.315138
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4 2.172600 -0.308179
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5 1.075832 0.062335
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6 0.516678 0.340591
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7 0.205354 0.413074
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P 7
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1 16.310172 0.018811
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2 12.545701 -0.108632
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3 4.409154 0.716760
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4 2.172600 0.369047
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5 1.075832 -0.842825
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6 0.516678 -0.484736
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7 0.205354 0.342593
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P 7
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1 16.310172 0.104869
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2 12.545701 -0.044141
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3 4.409154 -1.507678
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4 2.172600 1.329327
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5 1.075832 0.865088
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6 0.516678 -1.274437
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7 0.205354 -0.486830
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P 1
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1 0.100000 1.000000
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D 6
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1 11.521032 0.083231
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2 5.442077 0.265686
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3 2.289843 0.343942
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4 0.941792 0.336784
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5 0.366714 0.239213
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6 0.129496 0.088039
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D 6
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1 11.521032 -0.093570
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2 5.442077 -0.352010
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3 2.289843 -0.326266
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4 0.941792 0.155939
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5 0.366714 0.494779
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6 0.129496 0.346994
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D 6
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1 11.521032 -0.106734
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2 5.442077 -0.533766
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3 2.289843 0.015711
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4 0.941792 0.816938
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5 0.366714 -0.104448
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6 0.129496 -0.595625
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D 1
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1 0.065000 1.000000
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F 1
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1 1.323864 1.000000
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F 1
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1 4.794396 1.000000
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G 1
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1 3.912260 1.000000
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STRONTIUM
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S 9
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1 12.537926 0.056019
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2 9.644559 -0.319559
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3 7.418891 0.496897
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4 3.106116 -0.693521
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5 0.731407 0.559915
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6 0.421768 0.476488
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7 0.236198 0.239153
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8 0.057380 0.010270
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9 0.023248 0.000444
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S 9
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1 12.537926 -0.009645
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2 9.644559 0.074660
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3 7.418891 -0.133872
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4 3.106116 0.221481
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5 0.731407 -0.178482
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6 0.421768 -0.367483
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7 0.236198 -0.143888
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8 0.057380 0.819749
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9 0.023248 0.378443
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S 9
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1 12.537926 -0.016059
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2 9.644559 -0.036282
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3 7.418891 0.162875
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4 3.106116 -0.403863
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5 0.731407 0.657318
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6 0.421768 0.725036
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7 0.236198 -0.864069
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8 0.057380 -1.614344
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9 0.023248 1.741258
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S 9
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1 12.537926 -0.125134
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2 9.644559 0.156435
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3 7.418891 0.213703
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4 3.106116 -1.061274
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5 0.731407 4.359650
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6 0.421768 -3.467142
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7 0.236198 -0.891330
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8 0.057380 2.086032
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9 0.023248 -1.282998
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P 8
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1 8.031300 -0.027375
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2 6.169712 0.134451
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3 4.737447 -0.141446
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4 2.557380 -0.288234
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5 1.958905 0.251489
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6 0.755919 0.484837
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7 0.346062 0.478923
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8 0.144393 0.116113
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P 8
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1 8.031300 -0.076563
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2 6.169712 0.260116
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3 4.737447 -0.361526
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4 2.557380 1.223168
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5 1.958905 -1.150741
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6 0.755919 -0.648497
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7 0.346062 0.005398
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8 0.144393 1.027073
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P 8
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1 8.031300 0.054262
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2 6.169712 -0.233234
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3 4.737447 0.166259
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4 2.557380 1.433437
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5 1.958905 -1.749155
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6 0.755919 -1.304300
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7 0.346062 2.787813
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8 0.144393 -1.637281
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P 8
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1 8.031300 0.443890
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2 6.169712 -1.457695
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3 4.737447 1.808789
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4 2.557380 -7.120063
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5 1.958905 9.464353
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6 0.755919 -5.409259
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7 0.346062 3.647445
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8 0.144393 -1.200652
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D 7
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1 2.597486 -0.123249
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2 2.259068 0.131478
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3 0.851914 0.183936
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4 0.374411 0.259131
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5 0.151068 0.324639
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6 0.058848 0.377687
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7 0.022210 0.198546
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D 7
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1 2.597486 -0.393968
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2 2.259068 0.421141
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3 0.851914 0.667093
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4 0.374411 0.283968
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5 0.151068 -0.248146
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6 0.058848 -0.332207
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7 0.022210 -0.173660
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D 7
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1 2.597486 1.630523
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2 2.259068 -2.017227
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3 0.851914 -0.676016
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4 0.374411 1.147224
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5 0.151068 0.051300
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6 0.058848 -0.345399
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7 0.022210 -0.207316
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S 1
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1 0.018536 1.000000
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P 1
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1 0.206837 1.000000
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D 1
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1 0.434602 1.000000
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F 1
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1 0.988286 1.000000
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MAGNESIUM
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S 6
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1 1.478260 0.044288
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2 0.730245 -0.302453
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3 0.310223 0.115083
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4 0.092031 0.665354
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5 0.043335 0.341308
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6 0.019667 0.055695
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S 6
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1 1.478260 0.125665
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2 0.730245 -0.856674
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3 0.310223 1.205157
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4 0.092031 1.223081
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5 0.043335 -1.734563
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6 0.019667 0.022266
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S 6
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1 1.478260 0.008241
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2 0.730245 -1.118360
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3 0.310223 3.295080
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4 0.092031 -4.237659
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5 0.043335 2.590640
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6 0.019667 -0.070145
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P 6
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1 1.152482 -0.033073
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2 0.480621 -0.143375
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3 0.284194 0.316043
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4 0.114904 0.557585
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5 0.060492 0.303614
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6 0.018183 0.021914
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P 6
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1 1.152482 -0.091813
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2 0.480621 -0.493346
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3 0.284194 1.772705
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4 0.114904 -0.358226
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5 0.060492 -0.751459
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6 0.018183 -0.035985
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S 1
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1 0.039990 1.000000
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D 1
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1 0.187000 1.000000
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IRON
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S 8
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1 25.882657 -0.010318
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2 14.037755 0.230364
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3 9.007794 -0.566551
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4 2.068350 0.544437
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5 0.993498 0.540001
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6 0.471151 0.143115
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7 0.102489 0.007386
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8 0.036902 0.001869
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S 8
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1 25.882657 0.000341
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2 14.037755 -0.047646
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3 9.007794 0.136465
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4 2.068350 -0.153371
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5 0.993498 -0.288555
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6 0.471151 -0.044212
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7 0.102489 0.704768
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8 0.036902 0.415407
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S 8
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1 25.882657 -0.030967
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2 14.037755 -0.034192
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3 9.007794 0.383443
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4 2.068350 -1.259192
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5 0.993498 -0.098913
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6 0.471151 1.194321
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7 0.102489 0.555024
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8 0.036902 -1.077563
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S 8
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1 25.882657 0.429968
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2 14.037755 -1.786544
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3 9.007794 1.482641
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4 2.068350 2.684004
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5 0.993498 -6.152490
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6 0.471151 4.806621
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7 0.102489 -2.134831
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8 0.036902 0.805728
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S 1
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1 0.017500 1.000000
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P 7
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1 16.659389 0.007223
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2 10.450653 -0.070315
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3 4.183289 0.229161
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4 2.117962 0.393199
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5 1.064494 0.361596
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6 0.514743 0.154139
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7 0.210442 0.016498
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P 7
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1 16.659389 -0.005560
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2 10.450653 0.063506
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3 4.183289 -0.276956
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4 2.117962 -0.321479
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5 1.064494 -0.004808
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6 0.514743 0.330833
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7 0.210442 0.357095
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P 7
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1 16.659389 0.008185
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2 10.450653 -0.125348
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3 4.183289 0.657186
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4 2.117962 0.505908
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5 1.064494 -0.773757
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6 0.514743 -0.592779
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7 0.210442 0.185315
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P 7
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1 16.659389 0.037533
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2 10.450653 0.089805
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3 4.183289 -1.569597
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4 2.117962 1.106861
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5 1.064494 1.129157
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6 0.514743 -1.167998
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7 0.210442 -0.795499
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P 1
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1 0.105000 1.000000
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D 6
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1 10.232413 0.081591
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2 4.841151 0.263190
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3 2.039827 0.342856
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4 0.840565 0.338326
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5 0.328485 0.240730
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6 0.116926 0.088375
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D 6
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1 10.232413 -0.086500
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2 4.841151 -0.339738
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3 2.039827 -0.328882
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4 0.840565 0.130025
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5 0.328485 0.494941
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6 0.116926 0.365933
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D 6
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1 10.232413 -0.101424
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2 4.841151 -0.548492
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3 2.039827 -0.002091
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4 0.840565 0.828457
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5 0.328485 -0.088206
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6 0.116926 -0.590958
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D 1
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1 0.058000 1.000000
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F 1
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1 1.340407 1.000000
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F 1
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1 4.502410 1.000000
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G 1
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1 3.599562 1.000000
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|
SCANDIUM
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S 8
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1 14.340060 -0.078031
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2 11.030816 0.229159
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3 4.956052 -0.556010
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4 1.248420 0.513414
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5 0.625736 0.556322
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6 0.308962 0.184934
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7 0.068006 0.010551
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8 0.026968 0.000963
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S 8
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1 14.340060 0.015177
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2 11.030816 -0.051889
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3 4.956052 0.149051
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4 1.248420 -0.139407
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5 0.625736 -0.321755
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6 0.308962 -0.099731
|
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7 0.068006 0.761949
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8 0.026968 0.371138
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S 8
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1 14.340060 0.003597
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2 11.030816 -0.098568
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3 4.956052 0.506582
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|
4 1.248420 -1.247846
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|
5 0.625736 -0.404928
|
|
6 0.308962 1.402576
|
|
7 0.068006 0.684129
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|
8 0.026968 -1.278781
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S 8
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1 14.340060 0.079407
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|
2 11.030816 -0.000908
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3 4.956052 -0.688282
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|
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
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|
S 1
|
|
1 0.013500 1.000000
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|
P 7
|
|
1 8.073316 0.035772
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|
2 6.208610 -0.112134
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|
3 2.639156 -0.017985
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|
4 2.025978 0.305032
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|
5 0.948129 0.463364
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|
6 0.437784 0.333596
|
|
7 0.182729 0.065347
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|
P 7
|
|
1 8.073316 -0.040371
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|
2 6.208610 0.118321
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|
3 2.639156 -0.017375
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|
4 2.025978 -0.338425
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|
5 0.948129 -0.383677
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|
6 0.437784 0.290556
|
|
7 0.182729 0.203590
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|
P 7
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|
1 8.073316 -0.055793
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|
2 6.208610 0.190050
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3 2.639156 0.164316
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|
4 2.025978 -1.133656
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|
5 0.948129 -0.037341
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|
6 0.437784 1.022948
|
|
7 0.182729 0.378815
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P 7
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|
1 8.073316 -0.081070
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|
2 6.208610 0.378559
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3 2.639156 -1.343150
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|
4 2.025978 -0.455800
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|
5 0.948129 2.060607
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|
6 0.437784 -0.266049
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|
7 0.182729 -1.762004
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P 1
|
|
1 0.090000 1.000000
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|
D 6
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|
1 5.791447 0.045257
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|
2 2.648100 0.200610
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|
3 1.104076 0.305670
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|
4 0.436301 0.356715
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|
5 0.162724 0.323528
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|
6 0.056842 0.149427
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D 6
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|
1 5.791447 -0.033400
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2 2.648100 -0.332413
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3 1.104076 -0.461114
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4 0.436301 0.070362
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|
5 0.162724 0.460141
|
|
6 0.056842 0.360392
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D 6
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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 1
|
|
1 0.028000 1.000000
|
|
F 1
|
|
1 0.654700 1.000000
|
|
F 1
|
|
1 2.117017 1.000000
|
|
G 1
|
|
1 1.892014 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 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 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 1
|
|
1 0.114000 1.000000
|
|
F 1
|
|
1 1.898865 1.000000
|
|
F 1
|
|
1 6.762493 1.000000
|
|
G 1
|
|
1 5.417927 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 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 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 1
|
|
1 0.040000 1.000000
|
|
F 1
|
|
1 0.850084 1.000000
|
|
F 1
|
|
1 2.890823 1.000000
|
|
G 1
|
|
1 2.417118 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
|
|
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 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 1
|
|
1 0.070000 1.000000
|
|
F 1
|
|
1 1.467198 1.000000
|
|
F 1
|
|
1 5.312151 1.000000
|
|
G 1
|
|
1 4.394273 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
|
|
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
|
|
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
|
|
S 1
|
|
1 0.398962 1.000000
|
|
P 1
|
|
1 0.248810 1.000000
|
|
D 1
|
|
1 0.376507 1.000000
|
|
F 1
|
|
1 0.821637 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 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 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 1
|
|
1 0.050000 1.000000
|
|
F 1
|
|
1 1.099800 1.000000
|
|
F 1
|
|
1 3.815756 1.000000
|
|
G 1
|
|
1 3.070103 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 1
|
|
1 0.102700 1.000000
|
|
P 1
|
|
1 1.407000 1.000000
|
|
P 1
|
|
1 0.388000 1.000000
|
|
D 1
|
|
1 1.057000 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
|
|
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
|
|
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
|
|
S 1
|
|
1 0.044672 1.000000
|
|
P 1
|
|
1 0.148023 1.000000
|
|
D 1
|
|
1 0.280688 1.000000
|
|
F 1
|
|
1 0.719940 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 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 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 1
|
|
1 0.800000 1.000000
|
|
F 1
|
|
1 1.692330 1.000000
|
|
F 1
|
|
1 6.061546 1.000000
|
|
G 1
|
|
1 4.663832 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
|
|
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
|
|
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
|
|
S 1
|
|
1 0.070711 1.000000
|
|
P 1
|
|
1 0.172591 1.000000
|
|
D 1
|
|
1 0.227673 1.000000
|
|
F 1
|
|
1 0.545984 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
|
|
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
|
|
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
|
|
S 1
|
|
1 0.026301 1.000000
|
|
P 1
|
|
1 0.027772 1.000000
|
|
D 1
|
|
1 0.053700 1.000000
|
|
F 1
|
|
1 0.150900 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 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
|
|
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 1
|
|
1 0.035000 1.000000
|
|
F 1
|
|
1 0.733934 1.000000
|
|
F 1
|
|
1 2.460591 1.000000
|
|
G 1
|
|
1 2.176722 1.000000
|
|
P 1
|
|
1 0.100000 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
|
|
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
|
|
D 1
|
|
1 0.097300 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 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 0.060180 1.000000
|
|
D 1
|
|
1 0.238000 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
|
|
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
|
|
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
|
|
S 1
|
|
1 0.018206 1.000000
|
|
P 1
|
|
1 0.174519 1.000000
|
|
D 1
|
|
1 0.070000 1.000000
|
|
F 1
|
|
1 0.090000 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 0.758000 1.000000
|
|
P 1
|
|
1 3.044000 1.000000
|
|
D 1
|
|
1 1.965000 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 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 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 1
|
|
1 0.049000 1.000000
|
|
F 1
|
|
1 0.974828 1.000000
|
|
F 1
|
|
1 3.349661 1.000000
|
|
G 1
|
|
1 2.775762 1.000000
|
|
|
|
|
|
|