2020-10-26 14:52:11 +01:00
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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: 6-311G(2df,2pd)
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! Description: 6-311G(2df,2pd)
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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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2020-01-17 13:57:03 +01:00
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HYDROGEN
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S 3
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2020-10-26 14:52:11 +01:00
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1 33.86500 0.0254938
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2 5.094790 0.190373
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3 1.158790 0.852161
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.325840 1.000000
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.102741 1.000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 1.5000000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
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2020-10-26 14:52:11 +01:00
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1 0.3750000 1.0000000
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 1.0000 1.000000
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2020-01-17 13:57:03 +01:00
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HELIUM
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S 3
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2020-10-26 14:52:11 +01:00
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1 98.12430 0.0287452
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2 14.76890 0.208061
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3 3.318830 0.837635
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.874047 1.000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.244564 1.000000
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2020-01-17 13:57:03 +01:00
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P 1
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2020-10-26 14:52:11 +01:00
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1 1.5000000 1.0000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.3750000 1.0000000
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 2.0000 1.000000
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2020-01-17 13:57:03 +01:00
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LITHIUM
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S 6
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2020-10-26 14:52:11 +01:00
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1 900.4600 0.00228704
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2 134.4330 0.0176350
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3 30.43650 0.0873434
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4 8.626390 0.2809770
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5 2.483320 0.6587410
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6 0.303179 0.118712
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2020-01-17 13:57:03 +01:00
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S 3
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2020-10-26 14:52:11 +01:00
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1 4.868900 0.0933293
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2 0.856924 0.9430450
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3 0.243227 -0.00279827
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.0635070 1.000000
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.0243683 1.000000
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P 3
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1 4.868900 0.0327661
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2 0.856924 0.1597920
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3 0.243227 0.8856670
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P 1
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1 0.0635070 1.000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0243683 1.000000
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2020-01-17 13:57:03 +01:00
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D 1
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2020-10-26 14:52:11 +01:00
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1 0.4000000 1.0000000
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2020-01-17 13:57:03 +01:00
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D 1
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2020-10-26 14:52:11 +01:00
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1 0.1000000 1.0000000
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2020-01-17 13:57:03 +01:00
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F 1
|
2020-10-26 14:52:11 +01:00
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1 0.1500000 1.0000000
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2020-01-17 13:57:03 +01:00
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BERYLLIUM
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S 6
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2020-10-26 14:52:11 +01:00
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1 1682.800 0.00228574
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2 251.7150 0.0175938
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3 57.41160 0.0863315
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4 16.51710 0.2818350
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5 4.853640 0.6405940
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6 0.626863 0.1444670
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2020-01-17 13:57:03 +01:00
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S 3
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2020-10-26 14:52:11 +01:00
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1 8.309380 0.108621
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2 1.740750 0.927301
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3 0.485816 -0.00297169
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.163613 1.000000
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2020-01-17 13:57:03 +01:00
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S 1
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2020-10-26 14:52:11 +01:00
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1 0.0567285 1.000000
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P 3
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1 8.309380 0.0361344
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2 1.740750 0.216958
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3 0.485816 0.841839
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2020-01-17 13:57:03 +01:00
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P 1
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2020-10-26 14:52:11 +01:00
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1 0.163613 1.000000
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P 1
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1 0.0567285 1.000000
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2020-01-17 13:57:03 +01:00
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D 1
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2020-10-26 14:52:11 +01:00
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1 0.5100000 1.0000000
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2020-01-17 13:57:03 +01:00
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D 1
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2020-10-26 14:52:11 +01:00
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1 0.1275000 1.0000000
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2020-01-17 13:57:03 +01:00
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F 1
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2020-10-26 14:52:11 +01:00
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1 0.2600000 1.0000000
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2020-01-17 13:57:03 +01:00
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BORON
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S 6
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2020-10-26 14:52:11 +01:00
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1 2858.890 0.00215375
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2 428.1400 0.0165823
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3 97.52820 0.0821870
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4 27.96930 0.2766180
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5 8.215770 0.6293160
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6 1.112780 0.1737700
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2020-01-17 13:57:03 +01:00
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S 3
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2020-10-26 14:52:11 +01:00
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1 13.24150 0.117443
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2 3.001660 0.918002
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3 0.912856 -0.00265105
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.315454 1.000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.0988563 1.000000
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P 3
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1 13.24150 0.0418100
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2 3.001660 0.236575
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3 0.912856 0.816214
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P 1
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1 0.315454 1.000000
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.0988563 1.000000
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.8020000 1.0000000
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.2005000 1.0000000
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2020-01-17 13:57:03 +01:00
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F 1
|
2020-10-26 14:52:11 +01:00
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1 0.5000000 1.0000000
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2020-01-17 13:57:03 +01:00
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CARBON
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S 6
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2020-10-26 14:52:11 +01:00
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1 4563.240 0.00196665
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2 682.0240 0.0152306
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3 154.9730 0.0761269
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4 44.45530 0.2608010
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5 13.02900 0.6164620
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6 1.827730 0.2210060
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2020-01-17 13:57:03 +01:00
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S 3
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2020-10-26 14:52:11 +01:00
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1 20.96420 0.114660
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2 4.803310 0.919999
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3 1.459330 -0.00303068
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.4834560 1.000000
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.1455850 1.000000
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P 3
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1 20.96420 0.0402487
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2 4.803310 0.237594
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3 1.459330 0.815854
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P 1
|
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1 0.4834560 1.000000
|
2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.1455850 1.000000
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 1.2520000 1.0000000
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2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.3130000 1.0000000
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2020-01-17 13:57:03 +01:00
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F 1
|
2020-10-26 14:52:11 +01:00
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1 0.8000000 1.0000000
|
2020-01-17 13:57:03 +01:00
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NITROGEN
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S 6
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2020-10-26 14:52:11 +01:00
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1 6293.480 0.00196979
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2 949.0440 0.0149613
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3 218.7760 0.0735006
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4 63.69160 0.2489370
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5 18.82820 0.6024600
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6 2.720230 0.2562020
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2020-01-17 13:57:03 +01:00
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S 3
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2020-10-26 14:52:11 +01:00
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1 30.63310 0.111906
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2 7.026140 0.921666
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3 2.112050 -0.00256919
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.684009 1.000000
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.200878 1.000000
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P 3
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1 30.63310 0.0383119
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2 7.026140 0.237403
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3 2.112050 0.817592
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
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1 0.684009 1.000000
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P 1
|
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1 0.200878 1.000000
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 1.8260000 1.0000000
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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1 0.4565000 1.0000000
|
2020-01-17 13:57:03 +01:00
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F 1
|
2020-10-26 14:52:11 +01:00
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1 1.0000000 1.0000000
|
2020-01-17 13:57:03 +01:00
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OXYGEN
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S 6
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2020-10-26 14:52:11 +01:00
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1 8588.500 0.00189515
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2 1297.230 0.0143859
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3 299.2960 0.0707320
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4 87.37710 0.2400010
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5 25.67890 0.5947970
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6 3.740040 0.2808020
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2020-01-17 13:57:03 +01:00
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S 3
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2020-10-26 14:52:11 +01:00
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1 42.11750 0.113889
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2 9.628370 0.920811
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3 2.853320 -0.00327447
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2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.905661 1.000000
|
2020-01-17 13:57:03 +01:00
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S 1
|
2020-10-26 14:52:11 +01:00
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1 0.255611 1.000000
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P 3
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1 42.11750 0.0365114
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2 9.628370 0.237153
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3 2.853320 0.819702
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2020-01-17 13:57:03 +01:00
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P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.905661 1.000000
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P 1
|
|
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|
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1 0.255611 1.000000
|
2020-01-17 13:57:03 +01:00
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D 1
|
2020-10-26 14:52:11 +01:00
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|
1 2.5840000 1.0000000
|
2020-01-17 13:57:03 +01:00
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|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.6460000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
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|
|
1 1.4000000 1.0000000
|
2020-01-17 13:57:03 +01:00
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FLUORINE
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S 6
|
2020-10-26 14:52:11 +01:00
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1 11427.10 0.00180093
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2 1722.350 0.0137419
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3 395.7460 0.0681334
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4 115.1390 0.2333250
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|
|
5 33.60260 0.5890860
|
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|
6 4.919010 0.2995050
|
2020-01-17 13:57:03 +01:00
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S 3
|
2020-10-26 14:52:11 +01:00
|
|
|
1 55.44410 0.114536
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|
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2 12.63230 0.920512
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|
|
3 3.717560 -0.00337804
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.165450 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.321892 1.000000
|
|
|
|
|
P 3
|
|
|
|
|
1 55.44410 0.0354609
|
|
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|
|
2 12.63230 0.237451
|
|
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|
3 3.717560 0.820458
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|
|
P 1
|
|
|
|
|
1 1.165450 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.321892 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 3.5000000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.8750000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.8500000 1.0000000
|
2020-01-17 13:57:03 +01:00
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|
NEON
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S 6
|
2020-10-26 14:52:11 +01:00
|
|
|
1 13995.70 0.00183276
|
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|
2 2117.100 0.0138827
|
|
|
|
|
3 490.4250 0.0680687
|
|
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|
|
4 143.8330 0.2313280
|
|
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|
|
5 41.92650 0.5858900
|
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|
|
6 6.156840 0.3058830
|
2020-01-17 13:57:03 +01:00
|
|
|
S 3
|
2020-10-26 14:52:11 +01:00
|
|
|
1 69.12110 0.1191490
|
|
|
|
|
2 15.83500 0.9173750
|
|
|
|
|
3 4.673260 -0.00405839
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.457560 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.397057 1.000000
|
|
|
|
|
P 3
|
|
|
|
|
1 69.12110 0.0356574
|
|
|
|
|
2 15.83500 0.2394770
|
|
|
|
|
3 4.673260 0.8184610
|
|
|
|
|
P 1
|
|
|
|
|
1 1.457560 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.397057 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 4.6080000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.1520000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 2.5000000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
|
|
|
|
|
POTASSIUM
|
|
|
|
|
S 6
|
2020-10-26 14:52:11 +01:00
|
|
|
1 182594. 0.000227747
|
|
|
|
|
2 27369.0 0.00176640
|
|
|
|
|
3 6229.17 0.00919497
|
|
|
|
|
4 1764.58 0.03745510
|
|
|
|
|
5 577.051 0.12204500
|
|
|
|
|
6 210.249 0.29899000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 2
|
2020-10-26 14:52:11 +01:00
|
|
|
1 82.6178 0.405147
|
|
|
|
|
2 33.2332 0.292532
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 8.10649 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 3.33403 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.845544 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.3282160 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0364035 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0176463 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 3
|
2020-10-26 14:52:11 +01:00
|
|
|
1 891.054 0.00218429
|
|
|
|
|
2 211.016 0.0175891
|
|
|
|
|
3 67.6714 0.0817775
|
2020-01-17 13:57:03 +01:00
|
|
|
P 3
|
2020-10-26 14:52:11 +01:00
|
|
|
1 25.2715 0.245656
|
|
|
|
|
2 10.1390 0.433984
|
|
|
|
|
3 4.20186 0.362377
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.62507 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.64377 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.24613 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.04544 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.01616 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 3
|
2020-10-26 14:52:11 +01:00
|
|
|
1 13.37 0.0316016
|
|
|
|
|
2 3.421 0.156879
|
|
|
|
|
3 1.063 0.390582
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.4580000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1145000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.1100000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
|
|
|
|
|
CALCIUM
|
|
|
|
|
S 6
|
2020-10-26 14:52:11 +01:00
|
|
|
1 202699. 0.000222964
|
|
|
|
|
2 30382.5 0.00172932
|
|
|
|
|
3 6915.08 0.00900226
|
|
|
|
|
4 1959.02 0.0366699
|
|
|
|
|
5 640.936 0.119410
|
|
|
|
|
6 233.977 0.291825
|
2020-01-17 13:57:03 +01:00
|
|
|
S 2
|
2020-10-26 14:52:11 +01:00
|
|
|
1 92.2892 0.404415
|
|
|
|
|
2 37.2545 0.296313
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 9.13198 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 3.81779 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.04935 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.428660 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0628226 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
S 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.0260162 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 3
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1019.76 0.00205986
|
|
|
|
|
2 241.596 0.01665010
|
|
|
|
|
3 77.6370 0.07776460
|
2020-01-17 13:57:03 +01:00
|
|
|
P 3
|
2020-10-26 14:52:11 +01:00
|
|
|
1 29.1154 0.241806
|
|
|
|
|
2 11.7626 0.432578
|
|
|
|
|
3 4.92289 0.367325
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.90645 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.73690 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.27642 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.06027 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
P 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.01791 1.000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 3
|
2020-10-26 14:52:11 +01:00
|
|
|
1 15.08 0.0368947
|
|
|
|
|
2 3.926 0.1778200
|
|
|
|
|
3 1.233 0.4255130
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.5200000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
D 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 0.1300000 1.0000000
|
2020-01-17 13:57:03 +01:00
|
|
|
F 1
|
2020-10-26 14:52:11 +01:00
|
|
|
1 1.3300000 1.0000000
|
|
|
|
|
$END
|
