mirror of
https://github.com/QuantumPackage/qp2.git
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509 lines
17 KiB
Plaintext
509 lines
17 KiB
Plaintext
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!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: m6-31G
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! Description: m6-31G
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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SCANDIUM
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S 6
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1 39088.980000000 0.00180326
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2 5869.792000000 0.01380769
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3 1336.910000000 0.06800396
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4 376.603100000 0.23470990
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5 120.467900000 0.48156900
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6 40.980320000 0.34456520
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S 6
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1 786.285200000 0.00245186
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2 186.887000000 0.03259579
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3 60.009350000 0.12382420
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4 22.258830000 -0.04359890
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5 8.885149000 -0.61771810
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6 3.609211000 -0.44328230
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S 6
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1 29.843550000 -0.00258630
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2 9.542383000 0.07188424
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3 4.056790000 0.25032600
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4 1.704703000 -0.29910030
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5 0.706234000 -0.74468180
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6 0.279536000 -0.17997760
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S 3
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1 1.065609000 0.06482978
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2 0.425933000 0.32537560
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3 0.076320000 -1.17080600
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S 1
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1 0.029594000 1.00000000
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P 6
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1 786.285200000 0.00403953
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2 186.887000000 0.03122570
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3 60.009350000 0.13498330
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4 22.258830000 0.34247930
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5 8.885149000 0.46231130
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6 3.609211000 0.21775240
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P 6
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1 29.843550000 -0.00609665
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2 9.542383000 -0.02628884
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3 4.056790000 0.05091001
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4 1.704703000 0.37980970
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5 0.706234000 0.51708830
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6 0.279536000 0.18297720
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P 3
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1 1.065609000 -0.29384400
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2 0.425933000 0.09235323
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3 0.076320000 0.98479300
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P 1
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1 0.029594000 1.00000000
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D 3
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1 9.2389253773 0.1013495998
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2 2.3061823929 0.4074937059
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3 0.6394887979 0.6965324203
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D 1
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1 0.1620099141 1.00000000
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TITANIUM
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S 6
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1 43152.950000000 0.00179187
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2 6479.571000000 0.01372392
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3 1475.675000000 0.06762830
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4 415.699100000 0.23376420
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5 133.000600000 0.48106960
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6 45.272220000 0.34622800
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S 6
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1 874.682600000 0.00243101
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2 207.978500000 0.03233027
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3 66.879180000 0.12425200
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4 24.873470000 -0.03903905
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5 9.968441000 -0.61717890
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6 4.063826000 -0.44730970
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S 6
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1 33.643630000 -0.00294036
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2 10.875650000 0.07163103
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3 4.628225000 0.25289150
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4 1.950126000 -0.29664010
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5 0.809452000 -0.74322150
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6 0.320474000 -0.18535200
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S 3
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1 1.224148000 0.06351465
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2 0.484263000 0.31514040
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3 0.084096000 -1.16259500
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S 1
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1 0.032036000 1.00000000
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P 6
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1 874.682600000 0.00401768
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2 207.978500000 0.03113966
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3 66.879180000 0.13490770
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4 24.873470000 0.34316720
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5 9.968441000 0.46257600
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6 4.063826000 0.21546030
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P 6
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1 33.643630000 -0.00631162
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2 10.875650000 -0.02697638
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3 4.628225000 0.05316847
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4 1.950126000 0.38455490
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5 0.809452000 0.51276620
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6 0.320474000 0.18111350
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P 3
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1 1.224148000 -0.21120700
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2 0.484263000 0.07771998
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3 0.084096000 0.98982140
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P 1
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1 0.032036000 1.00000000
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D 3
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1 11.3802872735 0.1000655567
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2 2.8785653801 0.4084975315
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3 0.8146824263 0.6922977301
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D 1
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1 0.2106293041 1.00000000
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VANADIUM
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S 6
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1 47354.330000000 0.00178451
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2 7110.787000000 0.01366754
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3 1619.591000000 0.06736122
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4 456.337900000 0.23305520
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5 146.060600000 0.48063160
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6 49.757910000 0.34748020
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S 6
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1 968.148400000 0.00241060
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2 230.282100000 0.03207243
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3 74.145910000 0.12459420
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4 27.641070000 -0.03482177
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5 11.114750000 -0.61673740
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6 4.543113000 -0.45098440
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S 6
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1 37.640500000 -0.00323320
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2 12.282380000 0.07130744
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3 5.233366000 0.25438200
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4 2.208950000 -0.29338870
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5 0.917880000 -0.74156950
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6 0.363412000 -0.19094100
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S 3
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1 1.392781000 0.06139703
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2 0.543913000 0.30611300
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3 0.091476000 -1.15489000
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S 1
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1 0.034312000 1.00000000
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P 6
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1 968.148400000 0.00399500
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2 230.282100000 0.03104061
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3 74.145910000 0.13477470
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4 27.641070000 0.34372790
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5 11.114750000 0.46287590
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6 4.543113000 0.21355470
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P 6
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1 37.640500000 -0.00649406
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2 12.282380000 -0.02753453
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3 5.233366000 0.05516284
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4 2.208950000 0.38796720
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5 0.917880000 0.50902580
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6 0.363412000 0.18038400
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P 3
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1 1.392781000 -0.18912650
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2 0.543913000 0.08005453
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3 0.091476000 0.98773990
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P 1
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1 0.034312000 1.00000000
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D 3
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1 13.3595274176 0.1006487662
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2 3.4113944966 0.4115551152
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3 0.9739061412 0.6875734800
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D 1
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1 0.2522224358 1.00000000
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CHROMIUM
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S 6
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1 51789.810000000 0.00177618
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2 7776.849000000 0.01360476
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3 1771.385000000 0.06706925
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4 499.158800000 0.23231040
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5 159.798200000 0.48024100
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6 54.470210000 0.34876530
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S 6
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1 1064.328000000 0.00239967
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2 253.213800000 0.03194886
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3 81.609240000 0.12508680
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4 30.481930000 -0.03221866
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5 12.294390000 -0.61722840
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6 5.037722000 -0.45259360
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S 6
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1 41.562910000 -0.00345422
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2 13.676270000 0.07218428
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3 5.844390000 0.25448200
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4 2.471609000 -0.29345340
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5 1.028308000 -0.73854550
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6 0.407250000 -0.19471570
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S 3
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1 1.571464000 0.05892219
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2 0.605580000 0.29760550
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3 0.098561000 -1.14750600
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S 1
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1 0.036459000 1.00000000
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P 6
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1 1064.328000000 0.00398700
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2 253.213800000 0.03104662
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3 81.609240000 0.13505180
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4 30.481930000 0.34488650
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5 12.294390000 0.46285710
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6 5.037722000 0.21104260
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P 6
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1 41.562910000 -0.00672250
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2 13.676270000 -0.02806471
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3 5.844390000 0.05820028
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4 2.471609000 0.39169880
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5 1.028308000 0.50478230
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6 0.407250000 0.17902900
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P 3
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1 1.571464000 -0.19301000
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2 0.605580000 0.09605620
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3 0.098561000 0.98176090
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P 1
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1 0.036459000 1.00000000
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D 3
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1 13.5367472123 0.1119134766
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2 3.4401597836 0.4307135301
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3 0.9443297182 0.6725709357
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D 1
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1 0.2197057097 1.00000000
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MANGANESE
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S 6
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1 56347.140000000 0.00177158
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2 8460.943000000 0.01357081
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3 1927.325000000 0.06690605
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4 543.234300000 0.23185410
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5 173.990500000 0.47990460
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6 59.360050000 0.34957370
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S 6
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1 1165.412000000 0.00238875
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2 277.327600000 0.03181708
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3 89.472780000 0.12546700
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4 33.482560000 -0.02955431
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5 13.540370000 -0.61751600
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6 5.557972000 -0.45444580
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S 6
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1 45.835320000 -0.00366586
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2 15.187770000 0.07231971
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3 6.500710000 0.25444860
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4 2.751583000 -0.29103800
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5 1.145404000 -0.73598600
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6 0.453687000 -0.19976170
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S 3
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1 1.757999000 0.05628572
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2 0.667022000 0.28974910
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3 0.105129000 -1.14065300
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S 1
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1 0.038418000 1.00000000
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P 6
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1 1165.412000000 0.00397732
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2 277.327600000 0.03103112
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3 89.472780000 0.13518940
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4 33.482560000 0.34573870
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5 13.540370000 0.46292050
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6 5.557972000 0.20905920
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P 6
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1 45.835320000 -0.00688758
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2 15.187770000 -0.02846816
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3 6.500710000 0.06031832
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4 2.751583000 0.39389610
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5 1.145404000 0.50137690
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6 0.453687000 0.17922640
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P 3
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|
1 1.757999000 -0.50350240
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2 0.667022000 0.23450110
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3 0.105129000 0.91412570
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P 1
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1 0.038418000 1.00000000
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D 3
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|
1 17.4640356959 0.1021964953
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2 4.5235533151 0.4169414088
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3 1.3041931349 0.6799648276
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D 1
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1 0.3369193736 1.00000000
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IRON
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S 6
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|
1 61132.620000000 0.00176611
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2 9179.342000000 0.01353038
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3 2090.857000000 0.06673128
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4 589.247900000 0.23148230
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5 188.754300000 0.47970580
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|
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6 64.446290000 0.35019760
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S 6
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||
|
|
1 1259.980000000 0.00243801
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2 299.876100000 0.03224048
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3 96.849170000 0.12657240
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4 36.310200000 -0.03139902
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5 14.729960000 -0.62075930
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|
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6 6.066075000 -0.45029140
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||
|
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S 6
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||
|
|
1 50.434850000 -0.00387326
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2 16.839290000 0.07196598
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|
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3 7.192086000 0.25565910
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4 3.053420000 -0.28828370
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5 1.273643000 -0.73428220
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|
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6 0.504091000 -0.20493530
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S 3
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||
|
|
1 1.950316000 0.05694869
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|
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2 0.736721000 0.28829150
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|
|
3 0.114177000 -1.13815900
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S 1
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|
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1 0.041148000 1.00000000
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P 6
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||
|
|
1 1259.980000000 0.00402802
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2 299.876100000 0.03144647
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|
|
3 96.849170000 0.13683170
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4 36.310200000 0.34872360
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5 14.729960000 0.46179310
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6 6.066075000 0.20430580
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P 6
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|
1 50.434850000 -0.00701713
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2 16.839290000 -0.02877660
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3 7.192086000 0.06181383
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4 3.053420000 0.39549460
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5 1.273643000 0.49890590
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6 0.504091000 0.17912510
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P 3
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||
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|
1 1.950316000 -0.45937960
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||
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2 0.736721000 0.28521390
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3 0.114177000 0.90764850
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P 1
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||
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1 0.041148000 1.00000000
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D 3
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||
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|
1 19.2960488121 0.1050074059
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2 5.0216501028 0.4228007951
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3 1.4414455281 0.6740867843
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D 1
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||
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|
1 0.3646837240 1.00000000
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||
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COBALT
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||
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S 6
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||
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|
1 66148.990000000 0.00175979
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2 9933.077000000 0.01348162
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|
|
3 2262.816000000 0.06649342
|
||
|
|
4 637.915400000 0.23079390
|
||
|
|
5 204.412200000 0.47929190
|
||
|
|
6 69.825380000 0.35140970
|
||
|
|
S 6
|
||
|
|
1 1378.841000000 0.00237628
|
||
|
|
2 328.269400000 0.03167450
|
||
|
|
3 106.094600000 0.12628880
|
||
|
|
4 39.832750000 -0.02584552
|
||
|
|
5 16.186220000 -0.61834910
|
||
|
|
6 6.667788000 -0.45670080
|
||
|
|
S 6
|
||
|
|
1 54.523550000 -0.00399300
|
||
|
|
2 18.297830000 0.07409663
|
||
|
|
3 7.867348000 0.25420000
|
||
|
|
4 3.340534000 -0.29216570
|
||
|
|
5 1.393756000 -0.73187030
|
||
|
|
6 0.551326000 -0.20407840
|
||
|
|
S 3
|
||
|
|
1 2.151947000 0.05379843
|
||
|
|
2 0.811063000 0.27599710
|
||
|
|
3 0.121017000 -1.12969200
|
||
|
|
S 1
|
||
|
|
1 0.043037000 1.00000000
|
||
|
|
P 6
|
||
|
|
1 1378.841000000 0.00397149
|
||
|
|
2 328.269400000 0.03108174
|
||
|
|
3 106.094600000 0.13574390
|
||
|
|
4 39.832750000 0.34768270
|
||
|
|
5 16.186220000 0.46263400
|
||
|
|
6 6.667788000 0.20516320
|
||
|
|
P 6
|
||
|
|
1 54.523550000 -0.00729077
|
||
|
|
2 18.297830000 -0.02926027
|
||
|
|
3 7.867348000 0.06564150
|
||
|
|
4 3.340534000 0.40006520
|
||
|
|
5 1.393756000 0.49502360
|
||
|
|
6 0.551326000 0.17582400
|
||
|
|
P 3
|
||
|
|
1 2.151947000 -0.21654960
|
||
|
|
2 0.811063000 0.12404880
|
||
|
|
3 0.121017000 0.97240640
|
||
|
|
P 1
|
||
|
|
1 0.043037000 1.00000000
|
||
|
|
D 3
|
||
|
|
1 21.3342776067 0.1068275301
|
||
|
|
2 5.5768194304 0.4266878706
|
||
|
|
3 1.5985127182 0.6698677042
|
||
|
|
D 1
|
||
|
|
1 0.3995329086 1.00000000
|
||
|
|
|
||
|
|
NICKEL
|
||
|
|
S 6
|
||
|
|
1 71396.350000000 0.00175300
|
||
|
|
2 10720.840000000 0.01343122
|
||
|
|
3 2442.129000000 0.06627041
|
||
|
|
4 688.426500000 0.23025080
|
||
|
|
5 220.615300000 0.47901860
|
||
|
|
6 75.393730000 0.35234440
|
||
|
|
S 6
|
||
|
|
1 1492.532000000 0.00237071
|
||
|
|
2 355.401300000 0.03160566
|
||
|
|
3 114.953400000 0.12663350
|
||
|
|
4 43.220430000 -0.02417037
|
||
|
|
5 17.597100000 -0.61877750
|
||
|
|
6 7.257765000 -0.45767700
|
||
|
|
S 6
|
||
|
|
1 59.352610000 -0.00416200
|
||
|
|
2 20.021810000 0.07425111
|
||
|
|
3 8.614561000 0.25413600
|
||
|
|
4 3.660531000 -0.29034770
|
||
|
|
5 1.528111000 -0.73021210
|
||
|
|
6 0.604057000 -0.20760570
|
||
|
|
S 3
|
||
|
|
1 2.379276000 0.05157888
|
||
|
|
2 0.885839000 0.27076110
|
||
|
|
3 0.128529000 -1.12477000
|
||
|
|
S 1
|
||
|
|
1 0.045195000 1.00000000
|
||
|
|
P 6
|
||
|
|
1 1492.532000000 0.00396755
|
||
|
|
2 355.401300000 0.03109479
|
||
|
|
3 114.953400000 0.13595170
|
||
|
|
4 43.220430000 0.34851360
|
||
|
|
5 17.597100000 0.46254980
|
||
|
|
6 7.257765000 0.20351860
|
||
|
|
P 6
|
||
|
|
1 59.352610000 -0.00742145
|
||
|
|
2 20.021810000 -0.02953410
|
||
|
|
3 8.614561000 0.06731852
|
||
|
|
4 3.660531000 0.40166600
|
||
|
|
5 1.528111000 0.49266230
|
||
|
|
6 0.604057000 0.17568930
|
||
|
|
P 3
|
||
|
|
1 2.379276000 -0.18876630
|
||
|
|
2 0.885839000 0.10151990
|
||
|
|
3 0.128529000 0.97909060
|
||
|
|
P 1
|
||
|
|
1 0.045195000 1.00000000
|
||
|
|
D 3
|
||
|
|
1 23.4797449981 0.1083435458
|
||
|
|
2 6.1618058722 0.4298776432
|
||
|
|
3 1.7645451103 0.6663191638
|
||
|
|
D 1
|
||
|
|
1 0.4366865521 1.00000000
|
||
|
|
|
||
|
|
COPPER
|
||
|
|
S 6
|
||
|
|
1 76794.380000000 0.00174816
|
||
|
|
2 11530.700000000 0.01339602
|
||
|
|
3 2626.575000000 0.06610885
|
||
|
|
4 740.490300000 0.22982650
|
||
|
|
5 237.352800000 0.47876750
|
||
|
|
6 81.158180000 0.35307390
|
||
|
|
S 6
|
||
|
|
1 1610.814000000 0.00236405
|
||
|
|
2 383.636700000 0.03153635
|
||
|
|
3 124.173300000 0.12694520
|
||
|
|
4 46.746780000 -0.02262840
|
||
|
|
5 19.065690000 -0.61920800
|
||
|
|
6 7.871567000 -0.45853930
|
||
|
|
S 6
|
||
|
|
1 64.457320000 -0.00433108
|
||
|
|
2 21.852120000 0.07412307
|
||
|
|
3 9.405343000 0.25421080
|
||
|
|
4 3.999168000 -0.28748430
|
||
|
|
5 1.670297000 -0.72914360
|
||
|
|
6 0.659627000 -0.21139510
|
||
|
|
S 3
|
||
|
|
1 2.600088000 0.05027577
|
||
|
|
2 0.963094000 0.26500400
|
||
|
|
3 0.136161000 -1.12015500
|
||
|
|
S 1
|
||
|
|
1 0.047332000 1.00000000
|
||
|
|
P 6
|
||
|
|
1 1610.814000000 0.00396331
|
||
|
|
2 383.636700000 0.03110223
|
||
|
|
3 124.173300000 0.13613500
|
||
|
|
4 46.746780000 0.34929140
|
||
|
|
5 19.065690000 0.46247800
|
||
|
|
6 7.871567000 0.20201020
|
||
|
|
P 6
|
||
|
|
1 64.457320000 -0.00752373
|
||
|
|
2 21.852120000 -0.02975687
|
||
|
|
3 9.405343000 0.06849654
|
||
|
|
4 3.999168000 0.40271410
|
||
|
|
5 1.670297000 0.49084900
|
||
|
|
6 0.659627000 0.17592680
|
||
|
|
P 3
|
||
|
|
1 2.600088000 -0.17029110
|
||
|
|
2 0.963094000 0.09310133
|
||
|
|
3 0.136161000 0.98143360
|
||
|
|
P 1
|
||
|
|
1 0.047332000 1.00000000
|
||
|
|
D 3
|
||
|
|
1 23.7507076365 0.1176454522
|
||
|
|
2 6.2001031538 0.4444063028
|
||
|
|
3 1.7193642175 0.6546667345
|
||
|
|
D 1
|
||
|
|
1 0.3881782772 1.00000000
|
||
|
|
$END
|