mirror of
https://github.com/pfloos/quack
synced 2024-10-31 19:23:52 +01:00
1292 lines
38 KiB
Plaintext
1292 lines
38 KiB
Plaintext
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HYDROGEN
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S 3
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1 413.369971597 0.0002692
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2 62.330232988 0.0020682
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3 14.255055711 0.0106912
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S 1
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1 4.044568693 1.0000000
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S 1
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1 1.319165258 1.0000000
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S 1
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1 0.474574194 1.0000000
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S 1
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1 0.183159491 1.0000000
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S 1
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1 0.072984498 1.0000000
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P 1
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1 5.4121100 1.0000000
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P 1
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1 1.6442970 1.0000000
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P 1
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1 0.6627230 1.0000000
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P 1
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1 0.3239300 1.0000000
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P 1
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1 0.1486000 1.0000000
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D 1
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1 4.7343880 1.0000000
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D 1
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1 1.8481740 1.0000000
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D 1
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1 0.7761000 1.0000000
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D 1
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1 0.3489300 1.0000000
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F 1
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1 4.52829099 1.0000000
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F 1
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1 1.99296049 1.0000000
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F 1
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1 0.78933049 1.0000000
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G 1
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1 2.41711199 1.0000000
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G 1
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1 0.90120199 1.0000000
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H 1
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1 2.57312199 1.0000000
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HELIUM
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S 3
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1 1086.495243004 0.0003803
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2 165.242902535 0.0028881
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3 37.929919691 0.0146802
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S 1
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1 10.805361499 1.0000000
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S 1
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1 3.513694169 1.0000000
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S 1
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1 1.228976142 1.0000000
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S 1
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1 0.444880457 1.0000000
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S 1
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1 0.163392664 1.0000000
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P 1
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1 11.9433800 1.0000000
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P 1
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1 4.1796610 1.0000000
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P 1
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1 1.8434490 1.0000000
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P 1
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1 0.8152730 1.0000000
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P 1
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1 0.3325730 1.0000000
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D 1
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1 10.6300900 1.0000000
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D 1
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1 4.0577220 1.0000000
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D 1
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1 1.7068160 1.0000000
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D 1
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1 0.6555560 1.0000000
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F 1
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1 8.18598999 1.0000000
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F 1
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1 3.054164995 1.0000000
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F 1
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1 1.128344995 1.0000000
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G 1
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1 5.78051999 1.0000000
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G 1
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1 1.92431799 1.0000000
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H 1
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1 3.60489999 1.0000000
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LITHIUM
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S 7
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1 9382.29798748 0.0016192
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2 3755.51235139 0.0013971
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3 1503.24291983 0.0091173
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4 601.71264653 0.0237087
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5 240.85136488 0.0783876
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6 96.40711443 0.2388443
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7 38.58949156 0.7194648
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S 2
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1 15.44646230 0.3024315
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2 6.18285414 0.7281507
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S 1
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1 2.47485052 1.0000000
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S 1
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1 0.99062423 1.0000000
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S 1
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1 0.39652349 1.0000000
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S 1
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1 0.15871899 1.0000000
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S 1
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1 0.06353146 1.0000000
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S 1
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1 0.02543014 1.0000000
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P 4
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1 20.87808408 0.0148088
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2 5.50248605 0.0788979
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3 2.10231685 0.2473161
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4 0.80322533 0.7559203
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P 1
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1 0.32584287 1.0000000
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P 1
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1 0.14877800 1.0000000
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P 1
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1 0.06793119 1.0000000
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P 1
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1 0.03101699 1.0000000
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P 1
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1 0.01416218 1.0000000
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D 1
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1 1.01968907 1.0000000
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D 1
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1 0.47859304 1.0000000
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D 1
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1 0.23877230 1.0000000
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D 1
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1 0.11897678 1.0000000
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D 1
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1 0.05702008 1.0000000
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F 1
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1 1.08694227 1.0000000
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F 1
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1 0.54146567 1.0000000
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F 1
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1 0.26000081 1.0000000
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F 1
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1 0.12677577 1.0000000
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G 1
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1 0.52888693 1.0000000
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G 1
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1 0.25486621 1.0000000
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G 1
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1 0.09809569 1.0000000
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H 1
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1 0.48429317 1.0000000
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H 1
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1 0.15089778 1.0000000
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I 1
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1 0.25178871 1.0000000
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BERYLLIUM
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S 7
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1 31968.626657127 0.0005404
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2 6145.867841475 0.0021820
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3 3070.065944007 0.0034043
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4 1061.894789521 0.0209252
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5 340.107339475 0.0789229
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6 121.184926908 0.2530201
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7 47.237674418 0.7149697
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S 2
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1 19.495393563 0.3369853
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2 8.356917321 0.6911550
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S 1
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1 3.687035959 1.0000000
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S 1
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1 1.682157536 1.0000000
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S 1
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1 0.782552463 1.0000000
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S 1
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1 0.243634357 1.0000000
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S 1
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1 0.099241133 1.0000000
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S 1
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1 0.040864360 1.0000000
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P 4
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1 63.296147172 0.0106225
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2 13.747054031 0.0807978
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3 5.085851234 0.2595571
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4 2.158359813 0.7349959
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P 1
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1 0.849809015 1.0000000
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P 1
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1 0.351078684 1.0000000
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P 1
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1 0.169471374 1.0000000
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P 1
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1 0.070136173 1.0000000
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P 1
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1 0.025933671 1.0000000
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D 1
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1 0.7873800 1.0000000
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D 1
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1 0.3956619 1.0000000
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D 1
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1 0.2092099 1.0000000
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D 1
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1 0.0961110 1.0000000
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F 1
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1 0.7212600 1.0000000
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F 1
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1 0.3418500 1.0000000
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F 1
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1 0.1562200 1.0000000
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G 1
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1 1.0738931 1.0000000
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G 1
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1 0.5410350 1.0000000
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G 1
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|
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1 0.2305000 1.0000000
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H 1
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1 0.7067300 1.0000000
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H 1
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1 0.3364200 1.0000000
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I 1
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1 0.5396300 1.0000000
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BORON
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S 7
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1 47300.941349898 0.0004750
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2 8992.190674652 0.0024632
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|
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3 2792.179954473 0.0079806
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|
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4 1063.714803694 0.0245880
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|
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5 410.460429614 0.0806683
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6 159.721472551 0.2493657
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7 63.879674324 0.7088500
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S 2
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1 26.323638324 0.3429148
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2 11.188982517 0.6860139
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S 1
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|
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1 4.892560210 1.0000000
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|
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S 1
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|
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1 2.177370132 1.0000000
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S 1
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|
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1 0.923273692 1.0000000
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S 1
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|
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1 0.394753458 1.0000000
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S 1
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|
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1 0.162325687 1.0000000
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S 1
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|
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1 0.066927934 1.0000000
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P 4
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1 83.717687501 0.0100511
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2 23.000096334 0.0597598
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3 8.297221173 0.2389389
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4 3.256435207 0.7736047
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P 1
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|
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1 1.343746320 1.0000000
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P 1
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|
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1 0.573864406 1.0000000
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P 1
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|
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1 0.246536109 1.0000000
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P 1
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1 0.105505182 1.0000000
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P 1
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|
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1 0.044543678 1.0000000
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D 1
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|
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1 2.8618391365 1.0000000
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D 1
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1 1.43932353 1.0000000
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D 1
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|
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1 0.71833666 1.0000000
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D 1
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|
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1 0.35426833 1.0000000
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|
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D 1
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|
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1 0.139363165 1.0000000
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F 1
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|
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1 1.8428801 1.0000000
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F 1
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|
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1 0.9366990 1.0000000
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F 1
|
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|
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1 0.4647905 1.0000000
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F 1
|
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|
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1 0.2050505 1.0000000
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G 1
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|
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1 1.5713711 1.0000000
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G 1
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1 0.7908355 1.0000000
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G 1
|
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1 0.3541755 1.0000000
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H 1
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1 1.2092510 1.0000000
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H 1
|
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|
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1 0.5515510 1.0000000
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I 1
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1 0.9157510 1.0000000
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CARBON
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S 7
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1 80913.543348320 0.0003604
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2 17853.174949228 0.0015775
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|
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3 5189.079698775 0.0067777
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|
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4 1691.024118462 0.0245126
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|
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5 615.028210806 0.0791452
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|
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6 236.055595694 0.2469934
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|
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7 93.140232439 0.7147355
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S 2
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|
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1 38.112412810 0.3429169
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|
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2 16.204545010 0.6859936
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S 1
|
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|
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1 7.102889231 1.0000000
|
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|
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S 1
|
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|
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1 3.173594595 1.0000000
|
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|
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S 1
|
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|
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1 1.355667800 1.0000000
|
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|
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S 1
|
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|
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1 0.570738749 1.0000000
|
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|
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S 1
|
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|
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1 0.233513993 1.0000000
|
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|
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S 1
|
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|
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1 0.096065910 1.0000000
|
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|
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P 4
|
||
|
|
1 136.586070035 0.0082811
|
||
|
|
2 34.242323268 0.0585709
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||
|
|
3 11.958633684 0.2374407
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||
|
|
4 4.720598317 0.7761906
|
||
|
|
P 1
|
||
|
|
1 1.959832626 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.848060160 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.370447645 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.161035184 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.068162727 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.91478466 1.0000000
|
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|
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D 1
|
||
|
|
1 2.3102744 1.0000000
|
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|
|
D 1
|
||
|
|
1 1.16606538 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.55026076 1.0000000
|
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|
|
D 1
|
||
|
|
1 0.21096538 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.7537401 1.0000000
|
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|
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F 1
|
||
|
|
1 1.3758390 1.0000000
|
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|
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F 1
|
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|
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1 0.6837855 1.0000000
|
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|
|
F 1
|
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|
|
1 0.2947155 1.0000000
|
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|
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G 1
|
||
|
|
1 2.4025831 1.0000000
|
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|
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G 1
|
||
|
|
1 1.2052450 1.0000000
|
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|
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G 1
|
||
|
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1 0.5344650 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.8010840 1.0000000
|
||
|
|
H 1
|
||
|
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1 0.8151140 1.0000000
|
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|
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I 1
|
||
|
|
1 1.4334740 1.0000000
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NITROGEN
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||
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S 7
|
||
|
|
1 95844.68625705 0.0005273
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||
|
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2 16969.89922942 0.0029785
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|
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3 5193.04456261 0.0095312
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|
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4 2025.57442473 0.0268500
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5 839.54304012 0.0794780
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6 342.72831354 0.2434144
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7 138.48708162 0.7109960
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S 2
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|
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1 56.67387194 0.3324589
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|
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2 23.79436621 0.6967720
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|
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S 1
|
||
|
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1 10.24806199 1.0000000
|
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|
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S 1
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|
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1 4.49689515 1.0000000
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|
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S 1
|
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|
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1 1.85867553 1.0000000
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|
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S 1
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|
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1 0.80261038 1.0000000
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|
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S 1
|
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|
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1 0.33141150 1.0000000
|
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|
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S 1
|
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|
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1 0.13559976 1.0000000
|
||
|
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P 4
|
||
|
|
1 216.28054816 0.0062736
|
||
|
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2 52.41616717 0.0494568
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||
|
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3 17.21137548 0.2317300
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|
|
4 6.49308151 0.7915031
|
||
|
|
P 1
|
||
|
|
1 2.65921789 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.13840924 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.49352165 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.21375948 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.09046468 1.0000000
|
||
|
|
D 1
|
||
|
|
1 7.36271954 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.07542186 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.54384835 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.70142697 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.27481369 1.0000000
|
||
|
|
F 1
|
||
|
|
1 3.65493112 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.83473958 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.92889381 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.39351568 1.0000000
|
||
|
|
G 1
|
||
|
|
1 3.58313471 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.79511639 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.77029503 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.17427400 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.69786844 1.0000000
|
||
|
|
I 1
|
||
|
|
1 2.04885226 1.0000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 7
|
||
|
|
1 123363.374580643 0.0005029
|
||
|
|
2 22467.840596376 0.0028293
|
||
|
|
3 6544.566271162 0.0100726
|
||
|
|
4 2466.448628040 0.0283597
|
||
|
|
5 1019.998720041 0.0828026
|
||
|
|
6 419.615636843 0.2480257
|
||
|
|
7 172.617730061 0.7016781
|
||
|
|
S 2
|
||
|
|
1 71.896899099 0.3339381
|
||
|
|
2 30.486201040 0.6947420
|
||
|
|
S 1
|
||
|
|
1 13.213248507 1.0000000
|
||
|
|
S 1
|
||
|
|
1 5.801612722 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.347757925 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.034356498 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.428010371 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.173781635 1.0000000
|
||
|
|
P 4
|
||
|
|
1 261.105904701 0.0067508
|
||
|
|
2 66.118411658 0.0492931
|
||
|
|
3 22.192197924 0.2294988
|
||
|
|
4 8.409916315 0.7926278
|
||
|
|
P 1
|
||
|
|
1 3.459344570 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.485018781 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.636151582 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.266859692 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.107782439 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.203030805 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.771875138 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.861857932 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.829034459 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.321298310 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.810316087 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.355805679 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.127103281 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.458318036 1.0000000
|
||
|
|
G 1
|
||
|
|
1 4.870778466 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.310580909 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.950867285 1.0000000
|
||
|
|
H 1
|
||
|
|
1 3.616614983 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.473737181 1.0000000
|
||
|
|
I 1
|
||
|
|
1 2.698062520 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 7
|
||
|
|
1 148481.280321779 0.0005493
|
||
|
|
2 27124.291919423 0.0030322
|
||
|
|
3 8059.234842122 0.0105525
|
||
|
|
4 3061.789831986 0.0289851
|
||
|
|
5 1329.670425642 0.0762840
|
||
|
|
6 562.987597134 0.2378465
|
||
|
|
7 226.107250326 0.7162710
|
||
|
|
S 2
|
||
|
|
1 91.606672442 0.3351438
|
||
|
|
2 38.385471395 0.6943368
|
||
|
|
S 1
|
||
|
|
1 16.608829566 1.0000000
|
||
|
|
S 1
|
||
|
|
1 7.292555473 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.875746313 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.301551838 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.545634474 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.221980233 1.0000000
|
||
|
|
P 4
|
||
|
|
1 331.292865639 0.0065348
|
||
|
|
2 82.816969935 0.0491948
|
||
|
|
3 27.518350247 0.2324237
|
||
|
|
4 10.466904224 0.7899877
|
||
|
|
P 1
|
||
|
|
1 4.338452609 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.860328248 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.792635585 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.329908432 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.132179874 1.0000000
|
||
|
|
D 1
|
||
|
|
1 10.779530032 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.674631567 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.341527974 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.045186547 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.402638592 1.0000000
|
||
|
|
F 1
|
||
|
|
1 7.067819874 1.0000000
|
||
|
|
F 1
|
||
|
|
1 3.372046496 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.626497322 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.656921033 1.0000000
|
||
|
|
G 1
|
||
|
|
1 6.094535596 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.792504807 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.139381374 1.0000000
|
||
|
|
H 1
|
||
|
|
1 4.862357477 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.934245193 1.0000000
|
||
|
|
I 1
|
||
|
|
1 3.490019562 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 7
|
||
|
|
1 162323.161458934 0.0005859
|
||
|
|
2 30205.985209972 0.0031164
|
||
|
|
3 9233.193163958 0.0104396
|
||
|
|
4 3515.104304388 0.0299202
|
||
|
|
5 1482.153515898 0.0818655
|
||
|
|
6 627.610190743 0.2426853
|
||
|
|
7 257.895964167 0.7055073
|
||
|
|
S 2
|
||
|
|
1 106.235070661 0.3388290
|
||
|
|
2 44.849539469 0.6903485
|
||
|
|
S 1
|
||
|
|
1 19.538755465 1.0000000
|
||
|
|
S 1
|
||
|
|
1 8.687539560 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.552695115 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.552528825 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.647340511 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.264823139 1.0000000
|
||
|
|
P 4
|
||
|
|
1 408.444261019 0.0066207
|
||
|
|
2 103.704573246 0.0483273
|
||
|
|
3 34.979112900 0.2269202
|
||
|
|
4 13.292983043 0.7950235
|
||
|
|
P 1
|
||
|
|
1 5.432264262 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.295905801 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.965792136 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.398607721 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.158623116 1.0000000
|
||
|
|
D 1
|
||
|
|
1 14.098208238 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.970213536 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.987600190 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.324218299 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.505997350 1.0000000
|
||
|
|
F 1
|
||
|
|
1 8.738939229 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.097260723 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.942419423 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.791145520 1.0000000
|
||
|
|
G 1
|
||
|
|
1 8.168238889 1.0000000
|
||
|
|
G 1
|
||
|
|
1 3.669799462 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.462325556 1.0000000
|
||
|
|
H 1
|
||
|
|
1 6.054737824 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.355748073 1.0000000
|
||
|
|
I 1
|
||
|
|
1 4.440945292 1.0000000
|
||
|
|
|
||
|
|
SODIUM
|
||
|
|
S 8
|
||
|
|
1 316686.45250194 0.0002483
|
||
|
|
2 56790.77500857 0.0013138
|
||
|
|
3 20625.81094638 0.0027711
|
||
|
|
4 8757.62765640 0.0096684
|
||
|
|
5 3358.00222507 0.0310482
|
||
|
|
6 1382.80051978 0.0859849
|
||
|
|
7 582.38560255 0.2499729
|
||
|
|
8 241.44403312 0.6945199
|
||
|
|
S 2
|
||
|
|
1 101.84176523 0.3620921
|
||
|
|
2 44.39992259 0.6659935
|
||
|
|
S 1
|
||
|
|
1 20.00629038 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.14241335 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.58268397 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.61134510 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.71108661 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.29787604 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.12846668 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.05446534 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.02301739 1.0000000
|
||
|
|
P 5
|
||
|
|
1 730.96092197 0.0031642
|
||
|
|
2 195.60552429 0.0186207
|
||
|
|
3 80.68559026 0.0642533
|
||
|
|
4 34.73264421 0.2380043
|
||
|
|
5 14.86991434 0.7551799
|
||
|
|
P 2
|
||
|
|
1 6.36618252 0.3937094
|
||
|
|
2 2.72552208 0.6557330
|
||
|
|
P 1
|
||
|
|
1 1.16686422 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.49956378 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.21387576 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.09156557 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.03920151 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.01678315 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.33755964050 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.39978455782 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.17398627133 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.07987668893 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.03492711164 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.31277686214 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.13463187100 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.05704574363 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.33287913588 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.15463067406 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.07744360215 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.16467860514 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.06225397013 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.04788914614 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 8
|
||
|
|
1 414294.107579628 0.0002991
|
||
|
|
2 74216.464190747 0.0015650
|
||
|
|
3 28799.436822640 0.0027250
|
||
|
|
4 12516.030684197 0.0107158
|
||
|
|
5 4684.033604684 0.0350161
|
||
|
|
6 1950.746442056 0.0900347
|
||
|
|
7 864.157110190 0.2456812
|
||
|
|
8 370.490864251 0.6887123
|
||
|
|
S 2
|
||
|
|
1 158.142656698 0.3390609
|
||
|
|
2 68.803843900 0.6882506
|
||
|
|
S 1
|
||
|
|
1 30.654153144 1.0000000
|
||
|
|
S 1
|
||
|
|
1 13.869272339 1.0000000
|
||
|
|
S 1
|
||
|
|
1 5.987562370 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.653973304 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.147742565 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.483594915 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.221076217 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.094270077 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.039977407 1.0000000
|
||
|
|
P 5
|
||
|
|
1 989.048533908 0.0028964
|
||
|
|
2 276.957878262 0.0167784
|
||
|
|
3 111.216925711 0.0621744
|
||
|
|
4 47.740941504 0.2340037
|
||
|
|
5 20.342478288 0.7614226
|
||
|
|
P 2
|
||
|
|
1 8.907892048 0.3818830
|
||
|
|
2 3.980771279 0.3818830
|
||
|
|
P 1
|
||
|
|
1 1.777625673 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.790820894 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.330102129 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.146439453 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.064658100 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.027411400 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.478101751 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.429536275 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.212976291 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.100582317 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.043406199 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.371638200 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.398855298 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.187861842 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.080401605 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.373219615 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.191937233 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.091865794 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.341830235 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.152110718 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.276713411 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 9
|
||
|
|
1 546279.091369145 0.0000920
|
||
|
|
2 207062.702566668 0.0002314
|
||
|
|
3 55221.960025094 0.0012487
|
||
|
|
4 21606.482254482 0.0028772
|
||
|
|
5 9064.696502333 0.0092521
|
||
|
|
6 3467.512644689 0.0330768
|
||
|
|
7 1450.423831895 0.0732908
|
||
|
|
8 651.869078240 0.2351985
|
||
|
|
9 249.574702203 0.7211213
|
||
|
|
S 1
|
||
|
|
1 103.655782805 1.0000000
|
||
|
|
S 1
|
||
|
|
1 46.310413283 1.0000000
|
||
|
|
S 1
|
||
|
|
1 20.195236518 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.376650346 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.613648907 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.582426829 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.704759828 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.304597360 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.130264280 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.051952340 1.0000000
|
||
|
|
P 5
|
||
|
|
1 1166.099427815 0.0029948
|
||
|
|
2 309.114669969 0.0182228
|
||
|
|
3 127.230744913 0.0618747
|
||
|
|
4 56.303386412 0.2253496
|
||
|
|
5 24.089599910 0.7677253
|
||
|
|
P 2
|
||
|
|
1 10.415502473 0.3982219
|
||
|
|
2 4.766942401 0.6444751
|
||
|
|
P 1
|
||
|
|
1 2.196725706 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.979630374 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.415387876 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.179900816 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.080629992 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.035082355 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.687341573 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.845892363 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.416256530 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.191178573 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.078309958 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.579177082 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.263691118 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.118343444 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.591181199 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.198151784 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.602522173 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.305255886 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.492659532 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 9
|
||
|
|
1 685707.151081474 0.0000982
|
||
|
|
2 253832.555205532 0.0002473
|
||
|
|
3 66621.326234385 0.0014437
|
||
|
|
4 25810.425340488 0.0029678
|
||
|
|
5 10910.347454110 0.0107883
|
||
|
|
6 4224.646433082 0.0330256
|
||
|
|
7 1787.069167951 0.0881743
|
||
|
|
8 764.821107035 0.2528587
|
||
|
|
9 320.173622111 0.6869420
|
||
|
|
S 1
|
||
|
|
1 135.710911488 1.0000000
|
||
|
|
S 1
|
||
|
|
1 59.262138079 1.0000000
|
||
|
|
S 1
|
||
|
|
1 26.723260428 1.0000000
|
||
|
|
S 1
|
||
|
|
1 12.279518389 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.850171814 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.133078030 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.958335005 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.398855221 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.170092409 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.070070258 1.0000000
|
||
|
|
P 5
|
||
|
|
1 1452.556487743 0.0029661
|
||
|
|
2 388.748985943 0.0180225
|
||
|
|
3 164.366365977 0.0563027
|
||
|
|
4 72.800164560 0.2267807
|
||
|
|
5 30.680027563 0.7711773
|
||
|
|
P 2
|
||
|
|
1 13.393567092 0.3782621
|
||
|
|
2 6.015425536 0.6653963
|
||
|
|
P 1
|
||
|
|
1 2.739473129 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.256226442 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.528674691 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.240324750 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.107609763 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.046125669 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.135934833 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.063274813 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.535725264 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.246042656 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.103262250 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.715814456 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.270168888 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.104744525 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.112834609 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.563112684 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.254545567 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.827245694 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.415208261 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.663970681 1.0000000
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 8
|
||
|
|
1 788223.028645406 0.0002629
|
||
|
|
2 313572.700859420 0.0006830
|
||
|
|
3 76546.333888619 0.0042287
|
||
|
|
4 30090.143008519 0.0080322
|
||
|
|
5 12805.585014111 0.0302701
|
||
|
|
6 4973.431644551 0.0909245
|
||
|
|
7 2128.685405665 0.2391110
|
||
|
|
8 912.068609343 0.6994502
|
||
|
|
S 2
|
||
|
|
1 378.566478542 0.3101002
|
||
|
|
2 159.049912011 0.7179699
|
||
|
|
S 1
|
||
|
|
1 68.989751526 1.0000000
|
||
|
|
S 1
|
||
|
|
1 31.116642490 1.0000000
|
||
|
|
S 1
|
||
|
|
1 14.303822873 1.0000000
|
||
|
|
S 1
|
||
|
|
1 5.866285394 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.595592686 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.159287892 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.488300100 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.213877993 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.090371485 1.0000000
|
||
|
|
P 5
|
||
|
|
1 1748.585452286 0.0029723
|
||
|
|
2 477.047567345 0.0183991
|
||
|
|
3 190.928992568 0.0649505
|
||
|
|
4 86.412548108 0.2253981
|
||
|
|
5 38.017559645 0.7625535
|
||
|
|
P 2
|
||
|
|
1 16.760324206 0.3713906
|
||
|
|
2 7.570471028 0.6713352
|
||
|
|
P 1
|
||
|
|
1 3.480088116 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.611842837 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.679647901 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.307450108 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.135355829 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.058162867 1.0000000
|
||
|
|
D 1
|
||
|
|
1 4.879852474 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.958189621 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.377840615 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.149277229 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.975271147 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.441861562 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.197787513 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.989605571 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.345247088 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.052762119 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.532762823 1.0000000
|
||
|
|
I 1
|
||
|
|
1 0.870315407 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 8
|
||
|
|
1 836526.177068897 0.0002897
|
||
|
|
2 369250.448990289 0.0006474
|
||
|
|
3 88265.663588187 0.0043597
|
||
|
|
4 36111.130766849 0.0070950
|
||
|
|
5 15251.924745374 0.0316039
|
||
|
|
6 5543.388984550 0.1023499
|
||
|
|
7 2344.274128831 0.2470335
|
||
|
|
8 1052.694730094 0.6800015
|
||
|
|
S 2
|
||
|
|
1 446.585254301 0.3081177
|
||
|
|
2 188.771488163 0.7194838
|
||
|
|
S 1
|
||
|
|
1 81.980637171 1.0000000
|
||
|
|
S 1
|
||
|
|
1 36.769126736 1.0000000
|
||
|
|
S 1
|
||
|
|
1 16.814719929 1.0000000
|
||
|
|
S 1
|
||
|
|
1 6.858363177 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.083776426 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.402549184 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.609847342 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.263629218 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.110961250 1.0000000
|
||
|
|
P 5
|
||
|
|
1 1849.965262107 0.0030476
|
||
|
|
2 546.508107882 0.0152996
|
||
|
|
3 230.009484813 0.0571764
|
||
|
|
4 97.110357699 0.2327478
|
||
|
|
5 41.239280973 0.7666102
|
||
|
|
P 2
|
||
|
|
1 18.365959144 0.3778680
|
||
|
|
2 8.454433607 0.6633149
|
||
|
|
P 1
|
||
|
|
1 3.935503453 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.842531852 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.779655647 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.352080145 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.157802814 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.068236908 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.755146711 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.85956105 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.915947899 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.415893143 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.169452781 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.176241254 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.511418966 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.219725945 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.783103506 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.895891993 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.383859917 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.240791842 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.599705529 1.0000000
|
||
|
|
I 1
|
||
|
|
1 1.022904379 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 8
|
||
|
|
1 764476.256604769 0.0005577
|
||
|
|
2 310814.528080361 0.0000922
|
||
|
|
3 132332.879842449 0.0034328
|
||
|
|
4 38812.666603063 0.0114102
|
||
|
|
5 16159.134291584 0.0284304
|
||
|
|
6 6486.038726434 0.0988924
|
||
|
|
7 2626.771597332 0.2681058
|
||
|
|
8 1176.482266747 0.6633895
|
||
|
|
S 2
|
||
|
|
1 518.498018775 0.3063028
|
||
|
|
2 222.618808338 0.7202813
|
||
|
|
S 1
|
||
|
|
1 98.046502022 1.0000000
|
||
|
|
S 1
|
||
|
|
1 44.747001318 1.0000000
|
||
|
|
S 1
|
||
|
|
1 20.780780908 1.0000000
|
||
|
|
S 1
|
||
|
|
1 8.275807192 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.795021734 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.768451796 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.725623805 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.315700915 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.132903075 1.0000000
|
||
|
|
P 5
|
||
|
|
1 2230.936068157 0.0029763
|
||
|
|
2 607.692878000 0.0179912
|
||
|
|
3 253.126790382 0.0580803
|
||
|
|
4 114.199198164 0.2222920
|
||
|
|
5 48.865136255 0.7723518
|
||
|
|
P 2
|
||
|
|
1 21.422220226 0.3759189
|
||
|
|
2 9.708051292 0.6667186
|
||
|
|
P 1
|
||
|
|
1 4.492478501 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.103966915 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.910610159 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.401795796 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.178910237 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.078130782 1.0000000
|
||
|
|
D 1
|
||
|
|
1 7.046067946 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.391052699 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.564050303 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.218725372 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.483303977 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.647647481 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.278265247 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.077965739 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.043930878 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.451938110 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.524753581 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.735916865 1.0000000
|
||
|
|
I 1
|
||
|
|
1 1.243745276 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 8
|
||
|
|
1 881301.201879787 0.0005750
|
||
|
|
2 380918.615101346 -0.0000623
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||
|
|
3 159111.885908504 0.0035039
|
||
|
|
4 41579.146403756 0.0136799
|
||
|
|
5 17126.979832923 0.0265680
|
||
|
|
6 7770.326855594 0.0868914
|
||
|
|
7 3164.265954708 0.2603950
|
||
|
|
8 1357.286108740 0.6823847
|
||
|
|
S 2
|
||
|
|
1 590.792960553 0.3052629
|
||
|
|
2 254.725589307 0.7210229
|
||
|
|
S 1
|
||
|
|
1 111.544384368 1.0000000
|
||
|
|
S 1
|
||
|
|
1 50.358047870 1.0000000
|
||
|
|
S 1
|
||
|
|
1 23.172490193 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.308252761 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.296836041 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.010802235 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.832034620 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.363021904 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.153596158 1.0000000
|
||
|
|
P 5
|
||
|
|
1 2480.113356912 0.0029610
|
||
|
|
2 682.835232588 0.0180157
|
||
|
|
3 274.673083927 0.0636887
|
||
|
|
4 124.015063824 0.2247587
|
||
|
|
5 54.397540920 0.7644017
|
||
|
|
P 2
|
||
|
|
1 24.032847071 0.3777743
|
||
|
|
2 10.928080290 0.6646205
|
||
|
|
P 1
|
||
|
|
1 5.092501236 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.407685613 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.071111263 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.477446381 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.214486139 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.094479208 1.0000000
|
||
|
|
D 1
|
||
|
|
1 10.124540283 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.815939124 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.408669181 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.694664211 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.267337639 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.838621581 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.806091194 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.354469417 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.4559166 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.225381083 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.534631225 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.833790920 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.880855169 1.0000000
|
||
|
|
I 1
|
||
|
|
1 1.498969567 1.0000000
|
||
|
|
|
||
|
|
|