mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 07:35:48 +01:00
1230 lines
37 KiB
Plaintext
1230 lines
37 KiB
Plaintext
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HYDROGEN
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S 3
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1 161.83169173 0.0253937
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2 25.18637393 0.1834528
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3 6.07863626 0.8542918
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S 1
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1 1.80702847 1.0000000
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S 1
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1 0.61073561 1.0000000
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S 1
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1 0.22624588 1.0000000
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S 1
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1 0.08936742 1.0000000
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S 1
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1 0.02371352 1.0000000
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P 1
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1 4.0475100 1.0000000
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P 1
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1 1.3959670 1.0000000
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P 1
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1 0.5815530 1.0000000
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P 1
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1 0.2306500 1.0000000
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P 1
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1 0.1156500 1.0000000
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D 1
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1 3.1458880 1.0000000
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D 1
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1 1.2529740 1.0000000
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D 1
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1 0.4964500 1.0000000
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D 1
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1 0.1392150 1.0000000
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F 1
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1 2.35689099 1.0000000
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F 1
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1 0.846080495 1.0000000
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F 1
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1 0.232121495 1.0000000
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G 1
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1 1.95092199 1.0000000
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G 1
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1 0.4187000 1.0000000
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LITHIUM
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S 7
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1 17127.93537420 0.0001547
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2 2497.40661844 0.0012481
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3 562.27259889 0.0065066
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4 163.08393246 0.0257400
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5 54.89648725 0.0886074
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6 19.82251340 0.2744049
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7 7.55500940 0.6861592
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S 2
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1 3.09034298 0.5677981
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2 1.51172322 0.4550967
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S 1
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1 0.96210085 1.0000000
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S 1
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1 0.46783812 1.0000000
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S 1
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1 0.14148455 1.0000000
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S 1
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1 0.06290531 1.0000000
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S 1
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1 0.02556651 1.0000000
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S 1
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1 0.00699351 1.0000000
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P 4
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1 14.08316342 0.0149026
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2 3.48253334 0.0857440
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3 1.16875608 0.2770039
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4 0.44171959 0.7304660
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P 1
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1 0.19153207 1.0000000
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P 1
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1 0.08304937 1.0000000
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P 1
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1 0.03601067 1.0000000
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P 1
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1 0.01561443 1.0000000
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D 1
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1 0.54046144 1.0000000
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D 1
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1 0.05870145 1.0000000
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D 1
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1 0.03176130 1.0000000
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D 1
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1 0.01740388 1.0000000
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F 1
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1 0.40395157 1.0000000
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F 1
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1 0.13405969 1.0000000
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F 1
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1 0.06358208 1.0000000
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F 1
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1 0.0281410 1.0000000
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G 1
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1 0.27708273 1.0000000
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G 1
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1 0.10173004 1.0000000
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G 1
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1 0.0465607 1.0000000
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H 1
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1 0.19866925 1.0000000
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H 1
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1 0.0788355 1.0000000
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BERYLLIUM
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S 7
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1 35113.73237001 0.0002905
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2 5622.06794074 0.0019874
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3 1451.89229862 0.0084377
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4 478.31538433 0.0288678
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5 179.58762170 0.0867081
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6 73.14995537 0.2443172
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7 29.80270843 0.7047960
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S 2
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1 11.84393382 0.3632788
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2 4.75518354 0.6702883
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S 1
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1 1.99296272 1.0000000
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S 1
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1 0.86139429 1.0000000
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S 1
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1 0.27338461 1.0000000
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S 1
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1 0.1213869 1.0000000
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S 1
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1 0.05068552 1.0000000
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S 1
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1 0.0178071 1.0000000
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P 4
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1 41.27811587 0.0082913
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2 9.85632270 0.0605445
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3 3.15257312 0.2447378
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4 1.13484407 0.7796139
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P 1
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1 0.44384162 1.0000000
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P 1
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1 0.1853494 1.0000000
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P 1
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1 0.07987667 1.0000000
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P 1
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1 0.03426598 1.0000000
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P 1
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1 0.0084815 1.0000000
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D 1
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1 0.7440400 1.0000000
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D 1
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1 0.2439520 1.0000000
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D 1
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1 0.1035500 1.0000000
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D 1
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1 0.0479410 1.0000000
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D 1
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1 0.02988211 1.0000000
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F 1
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1 0.6925400 1.0000000
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F 1
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1 0.2629800 1.0000000
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F 1
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|
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1 0.1082600 1.0000000
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F 1
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1 0.07231668 1.0000000
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G 1
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|
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1 0.6025300 1.0000000
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G 1
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|
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1 0.2182350 1.0000000
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G 1
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1 0.124257355 1.0000000
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H 1
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1 0.4356300 1.0000000
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H 1
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1 0.204151901 1.0000000
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BORON
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S 7
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1 44619.05176262 0.0002914
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2 7125.36513863 0.0020149
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3 1803.68084943 0.0089058
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4 580.54067302 0.0309781
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5 218.63404386 0.0897983
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6 90.26440232 0.2481101
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7 37.00096560 0.6967123
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S 2
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1 14.87611660 0.3884779
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2 6.08536865 0.6447955
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S 1
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1 2.62250304 1.0000000
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S 1
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1 1.16409076 1.0000000
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S 1
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1 0.41377316 1.0000000
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S 1
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|
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1 0.17432441 1.0000000
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S 1
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1 0.07100882 1.0000000
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S 1
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1 0.02625882 1.0000000
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P 4
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1 62.90112139 0.0075673
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2 15.00757832 0.0561691
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3 4.77180021 0.2399848
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4 1.72167995 0.7858024
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P 1
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1 0.68744868 1.0000000
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P 1
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1 0.30135719 1.0000000
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P 1
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|
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1 0.1306912 1.0000000
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P 1
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|
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1 0.05297458 1.0000000
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P 1
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|
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1 0.01641458 1.0000000
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D 1
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1 1.26362333 1.0000000
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D 1
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1 0.66793666 1.0000000
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D 1
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|
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1 0.32735833 1.0000000
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|
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D 1
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|
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1 0.129913165 1.0000000
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|
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D 1
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|
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1 0.0439620 1.0000000
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F 1
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|
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1 1.2034800 1.0000000
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|
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F 1
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|
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1 0.6460610 1.0000000
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|
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F 1
|
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|
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1 0.2711605 1.0000000
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|
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F 1
|
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|
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1 0.1064900 1.0000000
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G 1
|
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|
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1 1.0506710 1.0000000
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|
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G 1
|
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|
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1 0.4471355 1.0000000
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G 1
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|
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1 0.2039600 1.0000000
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H 1
|
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|
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1 0.7852510 1.0000000
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H 1
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1 0.3567100 1.0000000
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CARBON
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S 7
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1 99843.71445783 0.0002042
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2 15525.73168036 0.0014799
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|
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3 3752.53855341 0.0071086
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|
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4 1129.78811447 0.0274504
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|
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5 398.78120693 0.0858865
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6 158.70655076 0.2428513
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7 63.80819609 0.7102296
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S 2
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1 25.11653126 0.3708772
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2 10.06978388 0.6631117
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S 1
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1 4.27260269 1.0000000
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S 1
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|
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1 1.88087317 1.0000000
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S 1
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1 0.65168676 1.0000000
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S 1
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|
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1 0.26742884 1.0000000
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S 1
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|
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1 0.10478261 1.0000000
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S 1
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|
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1 0.03802261 1.0000000
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P 3
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|
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1 138.77776536 0.0202006
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2 32.24111126 0.1714572
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|
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3 9.86718977 0.8732019
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|
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P 2
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|
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1 3.39670221 0.2887295
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|
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2 1.27751119 0.7650397
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|
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P 1
|
||
|
|
1 0.54017269 1.0000000
|
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|
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P 1
|
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|
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1 0.23362742 1.0000000
|
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|
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P 1
|
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|
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1 0.08918995 1.0000000
|
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|
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P 1
|
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|
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1 0.02987995 1.0000000
|
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D 1
|
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|
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1 2.24968466 1.0000000
|
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|
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D 1
|
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|
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1 0.99486743 1.0000000
|
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|
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D 1
|
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|
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1 0.47715076 1.0000000
|
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|
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D 1
|
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|
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1 0.19192538 1.0000000
|
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|
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D 1
|
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|
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1 0.0071960 1.0000000
|
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|
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F 1
|
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|
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1 1.9921100 1.0000000
|
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|
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F 1
|
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|
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1 0.9836410 1.0000000
|
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|
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F 1
|
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|
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1 0.4036255 1.0000000
|
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|
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F 1
|
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|
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1 0.1778311 1.0000000
|
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|
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G 1
|
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|
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1 1.6416600 1.0000000
|
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|
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G 1
|
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|
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1 0.6730450 1.0000000
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|
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G 1
|
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|
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1 0.3848950 1.0000000
|
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|
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H 1
|
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|
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1 1.2192040 1.0000000
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|
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H 1
|
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|
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1 0.6869860 1.0000000
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NITROGEN
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S 7
|
||
|
|
1 110875.80119773 0.0002114
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|
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2 16977.18007784 0.0015784
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|
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3 4009.01332708 0.0078066
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|
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4 1196.71297512 0.0299096
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|
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5 425.73556650 0.0915728
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|
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6 171.09715795 0.2521997
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|
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7 70.23825224 0.6936713
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S 2
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|
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1 28.50295390 0.3929267
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|
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2 11.76144286 0.6398963
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|
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S 1
|
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|
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1 5.16118881 1.0000000
|
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|
|
S 1
|
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|
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1 2.45028139 1.0000000
|
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|
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S 1
|
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|
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1 0.84876697 1.0000000
|
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|
|
S 1
|
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|
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1 0.35071346 1.0000000
|
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|
|
S 1
|
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|
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1 0.13727583 1.0000000
|
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|
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S 1
|
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|
|
1 0.04437583 1.0000000
|
||
|
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P 4
|
||
|
|
1 138.41479298 0.0070338
|
||
|
|
2 33.38853280 0.0532736
|
||
|
|
3 10.77157634 0.2391197
|
||
|
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4 3.94856076 0.7861570
|
||
|
|
P 1
|
||
|
|
1 1.57723713 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.66008314 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.27379176 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.10722001 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.03252001 1.0000000
|
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|
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D 1
|
||
|
|
1 3.3085400 1.0000000
|
||
|
|
D 1
|
||
|
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1 1.4325455 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6865240 1.0000000
|
||
|
|
D 1
|
||
|
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1 0.2730390 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0933900 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.8984060 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.3508890 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5496045 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2233450 1.0000000
|
||
|
|
G 1
|
||
|
|
1 2.3973200 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.9572850 1.0000000
|
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|
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G 1
|
||
|
|
1 0.4348721 1.0000000
|
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|
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H 1
|
||
|
|
1 1.7448430 1.0000000
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||
|
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H 1
|
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|
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1 0.8061616 1.0000000
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OXYGEN
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||
|
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S 7
|
||
|
|
1 156894.60157870 0.0001913
|
||
|
|
2 24442.81532316 0.0013963
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|
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3 5802.69011377 0.0069384
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|
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4 1708.15734565 0.0275656
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|
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5 588.75243511 0.0893888
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|
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6 228.76864439 0.2544313
|
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7 92.62254497 0.6968868
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S 2
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||
|
|
1 37.54229793 0.3925652
|
||
|
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2 15.49895784 0.6402121
|
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|
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S 1
|
||
|
|
1 6.84292374 1.0000000
|
||
|
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S 1
|
||
|
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1 3.34692004 1.0000000
|
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S 1
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|
|
1 1.14119722 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.47322973 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.18586957 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.06086957 1.0000000
|
||
|
|
P 4
|
||
|
|
1 180.02397718 0.0066821
|
||
|
|
2 43.06011728 0.0520076
|
||
|
|
3 13.71477176 0.2411364
|
||
|
|
4 4.99384624 0.7859072
|
||
|
|
P 1
|
||
|
|
1 2.0015185 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.83186163 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.33431268 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.12503207 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.04178707 1.0000000
|
||
|
|
D 1
|
||
|
|
1 5.06577134 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.09284665 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.94065533 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.357049665 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1279210 1.0000000
|
||
|
|
F 1
|
||
|
|
1 4.0255100 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.72258698 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.66065149 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2654690 1.0000000
|
||
|
|
G 1
|
||
|
|
1 3.15809208 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.18578004 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.5086100 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.30598008 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.9751100 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 7
|
||
|
|
1 201780.46087009 0.0001869
|
||
|
|
2 30898.31903683 0.0014011
|
||
|
|
3 7234.65566592 0.0070426
|
||
|
|
4 2133.14721413 0.0275348
|
||
|
|
5 744.39428028 0.0877227
|
||
|
|
6 290.13277191 0.2529832
|
||
|
|
7 116.64858272 0.6998403
|
||
|
|
S 2
|
||
|
|
1 47.19151943 0.3950501
|
||
|
|
2 19.55314173 0.6375586
|
||
|
|
S 1
|
||
|
|
1 8.70784239 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.36530031 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.47184834 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.60999841 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.23913194 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.07723194 1.0000000
|
||
|
|
P 4
|
||
|
|
1 231.17975755 0.0064174
|
||
|
|
2 54.65276977 0.0514188
|
||
|
|
3 17.26226805 0.2430376
|
||
|
|
4 6.27269779 0.7849049
|
||
|
|
P 1
|
||
|
|
1 2.51607765 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.04352047 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.4164553 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.15408348 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.05259348 1.0000000
|
||
|
|
D 1
|
||
|
|
1 7.02867366 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.83350933 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.24473986 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.46292793 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.16845193 1.0000000
|
||
|
|
F 1
|
||
|
|
1 5.2563300 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.1856510 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8318480 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3547480 1.0000000
|
||
|
|
G 1
|
||
|
|
1 4.2445100 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.5368120 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6698820 1.0000000
|
||
|
|
H 1
|
||
|
|
1 2.9700500 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.2628650 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 7
|
||
|
|
1 296875.44742524 0.0001572
|
||
|
|
2 44216.60957102 0.0012337
|
||
|
|
3 10028.59034580 0.0064627
|
||
|
|
4 2886.29466253 0.0259718
|
||
|
|
5 989.11081384 0.0847337
|
||
|
|
6 377.98558880 0.2521428
|
||
|
|
7 149.63777863 0.7056272
|
||
|
|
S 2
|
||
|
|
1 60.18439037 0.3933721
|
||
|
|
2 24.93539479 0.6391849
|
||
|
|
S 1
|
||
|
|
1 11.1400476 1.0000000
|
||
|
|
S 1
|
||
|
|
1 5.50369978 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.86525737 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.76856319 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2988420 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1010088 1.0000000
|
||
|
|
P 4
|
||
|
|
1 318.41910773 0.0059016
|
||
|
|
2 75.09956976 0.0483701
|
||
|
|
3 23.65165298 0.2366923
|
||
|
|
4 8.54309293 0.7924927
|
||
|
|
P 1
|
||
|
|
1 3.38222767 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.37489687 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.53738186 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.19398875 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0654866 1.0000000
|
||
|
|
D 1
|
||
|
|
1 9.0292000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.5896709 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.5631400 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5759500 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.214574238 1.0000000
|
||
|
|
F 1
|
||
|
|
1 6.8642400 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.8212100 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0744450 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.43444782 1.0000000
|
||
|
|
G 1
|
||
|
|
1 5.3643000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.9073500 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.808383507 1.0000000
|
||
|
|
H 1
|
||
|
|
1 3.7565000 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.502044792 1.0000000
|
||
|
|
|
||
|
|
SODIUM
|
||
|
|
S 8
|
||
|
|
1 549632.88956726 0.0000780
|
||
|
|
2 84078.05692532 0.0005848
|
||
|
|
3 19869.80603660 0.0028698
|
||
|
|
4 6034.60080773 0.0106142
|
||
|
|
5 2219.80237461 0.0310228
|
||
|
|
6 919.65318407 0.0860512
|
||
|
|
7 381.11593242 0.2545434
|
||
|
|
8 154.92917204 0.6919621
|
||
|
|
S 2
|
||
|
|
1 64.02898735 0.4139641
|
||
|
|
2 27.49546072 0.6167258
|
||
|
|
S 1
|
||
|
|
1 12.24878260 1.0000000
|
||
|
|
S 1
|
||
|
|
1 5.30211534 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.54525720 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.22127178 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.66669525 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.36430490 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.06226253 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.02441244 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.00669422 1.0000000
|
||
|
|
P 6
|
||
|
|
1 374.93024675 0.0013745
|
||
|
|
2 101.97625581 0.0092096
|
||
|
|
3 34.83908888 0.0411864
|
||
|
|
4 13.18052024 0.1484646
|
||
|
|
5 5.02859188 0.3784253
|
||
|
|
6 1.93351579 0.5723821
|
||
|
|
P 1
|
||
|
|
1 0.74344536 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.28585803 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.10991367 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.04226229 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.023104105 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.01625004 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.00624821 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.17539870 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.09610944 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.06080667 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.02350536 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.01255268 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.17754129 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.15190465 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.06149322 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.02535561 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.17882158 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.13638251 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.09136502 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.14644453 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.073222265 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 8
|
||
|
|
1 664680.24662198 0.0000778
|
||
|
|
2 101432.92555770 0.0005844
|
||
|
|
3 23962.99827352 0.0028704
|
||
|
|
4 7249.00086620 0.0107432
|
||
|
|
5 2624.09973010 0.0325514
|
||
|
|
6 1070.26812425 0.0900468
|
||
|
|
7 449.08814798 0.2555585
|
||
|
|
8 186.14536596 0.6853588
|
||
|
|
S 2
|
||
|
|
1 77.55001432 0.4074557
|
||
|
|
2 33.08731143 0.6235054
|
||
|
|
S 1
|
||
|
|
1 15.54003399 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.07232004 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.74160384 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.19347261 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.54844488 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1658108 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0788094 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.03519519 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.01296060 1.0000000
|
||
|
|
P 6
|
||
|
|
1 760.28507184 0.0007503
|
||
|
|
2 177.04167496 0.0066346
|
||
|
|
3 55.09346986 0.0364607
|
||
|
|
4 19.66759322 0.1403908
|
||
|
|
5 7.68679148 0.3624653
|
||
|
|
6 3.15554537 0.5874114
|
||
|
|
P 1
|
||
|
|
1 1.33140257 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.57084614 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.19432891 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.08268454 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.03691338 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.01704311 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.00645146 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.5269100 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1972670 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0887000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0397450 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.01989524 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.9758400 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2531800 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0991000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.04279503 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2761200 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1109140 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.07532882 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.2337090 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.14721860 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 8
|
||
|
|
1 935084.31288260 0.0000796
|
||
|
|
2 143677.63413932 0.0005903
|
||
|
|
3 34216.07824186 0.0028786
|
||
|
|
4 10337.94724075 0.0108943
|
||
|
|
5 3718.63965245 0.0332230
|
||
|
|
6 1529.29549568 0.0891101
|
||
|
|
7 655.14416987 0.2495991
|
||
|
|
8 274.16961124 0.6899743
|
||
|
|
S 2
|
||
|
|
1 114.31556643 0.3809932
|
||
|
|
2 48.87006900 0.6490291
|
||
|
|
S 1
|
||
|
|
1 22.16547155 1.0000000
|
||
|
|
S 1
|
||
|
|
1 10.65996031 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.7581888 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.73170114 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.80392817 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.26251652 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.12016641 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.05121355 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.01900355 1.0000000
|
||
|
|
P 6
|
||
|
|
1 1719.05329755 0.0004257
|
||
|
|
2 409.85069914 0.0036764
|
||
|
|
3 131.97892543 0.0207724
|
||
|
|
4 48.23452641 0.0903041
|
||
|
|
5 18.93324079 0.2999894
|
||
|
|
6 7.85932367 0.6868896
|
||
|
|
P 1
|
||
|
|
1 3.37486181 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.48539679 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.65379476 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.24507035 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.09725269 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.03779873 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.01176673 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.46583666 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.35782033 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.17179833 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.06652533 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0229001 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5233130 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3700930 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1502100 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0588000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.5097610 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2443410 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.1137100 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.4206410 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.2169000 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 8
|
||
|
|
1 1060955.95691063 0.0000905
|
||
|
|
2 165708.53985054 0.0006406
|
||
|
|
3 41210.72818364 0.0029581
|
||
|
|
4 12685.90175359 0.0111555
|
||
|
|
5 4558.01390332 0.0345335
|
||
|
|
6 1874.38755704 0.0909458
|
||
|
|
7 816.19846826 0.2485906
|
||
|
|
8 346.32280368 0.6871018
|
||
|
|
S 2
|
||
|
|
1 145.25787168 0.3714467
|
||
|
|
2 62.27886054 0.6580534
|
||
|
|
S 1
|
||
|
|
1 28.18899929 1.0000000
|
||
|
|
S 1
|
||
|
|
1 13.25810927 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.73484974 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.22559522 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.04811179 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.36794795 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.16695352 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.07032384 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.02732384 1.0000000
|
||
|
|
P 6
|
||
|
|
1 1499.38112966 0.0006426
|
||
|
|
2 364.88698717 0.0052266
|
||
|
|
3 121.86861242 0.0266773
|
||
|
|
4 46.72832665 0.1037434
|
||
|
|
5 19.24183390 0.3121011
|
||
|
|
6 8.29104244 0.6574461
|
||
|
|
P 1
|
||
|
|
1 3.66638816 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.64839176 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.71589957 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3091828 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.12792476 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0512258 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0187458 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.72794666 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.33042476 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.12462738 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0457254 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.9793989 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.6713710 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4516255 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1902000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6828200 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3269610 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2229920 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.5690410 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.2872400 1.0000000
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 8
|
||
|
|
1 1179999.98661496 0.0001238
|
||
|
|
2 194943.06295668 0.0007596
|
||
|
|
3 55576.97387328 0.0029067
|
||
|
|
4 18389.73627886 0.0105922
|
||
|
|
5 6813.84397000 0.0322061
|
||
|
|
6 2831.55905178 0.0857174
|
||
|
|
7 1224.04259121 0.2428795
|
||
|
|
8 511.10472991 0.6994200
|
||
|
|
S 2
|
||
|
|
1 210.94626554 0.3484496
|
||
|
|
2 89.06075411 0.6811469
|
||
|
|
S 1
|
||
|
|
1 39.47568423 1.0000000
|
||
|
|
S 1
|
||
|
|
1 17.8357713 1.0000000
|
||
|
|
S 1
|
||
|
|
1 6.19322063 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.96546309 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.39347273 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.49388545 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.22470427 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.09275952 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.03331952 1.0000000
|
||
|
|
P 6
|
||
|
|
1 1763.67411283 0.0006399
|
||
|
|
2 427.04763107 0.0052714
|
||
|
|
3 142.07960138 0.0270828
|
||
|
|
4 54.65772181 0.1045688
|
||
|
|
5 22.71678698 0.3114760
|
||
|
|
6 9.89513546 0.6556096
|
||
|
|
P 1
|
||
|
|
1 4.42191244 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.99791413 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.84967124 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.38936311 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.16663504 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.06770611 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.02303611 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0390390 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4211760 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1608280 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0595879 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.8506790 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5592465 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2426710 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1031476 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.8900800 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.4233450 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2122970 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.7404650 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.3849651 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 8
|
||
|
|
1 1212999.21922839 0.0001513
|
||
|
|
2 203576.92852534 0.0008848
|
||
|
|
3 61945.88868383 0.0030186
|
||
|
|
4 21506.73946780 0.0107200
|
||
|
|
5 8116.57308200 0.0324637
|
||
|
|
6 3386.04934479 0.0866057
|
||
|
|
7 1471.43313117 0.2427963
|
||
|
|
8 618.77938709 0.6977999
|
||
|
|
S 2
|
||
|
|
1 256.38261605 0.3423964
|
||
|
|
2 108.28988434 0.6869099
|
||
|
|
S 1
|
||
|
|
1 47.75992728 1.0000000
|
||
|
|
S 1
|
||
|
|
1 21.35368922 1.0000000
|
||
|
|
S 1
|
||
|
|
1 7.47459101 1.0000000
|
||
|
|
S 1
|
||
|
|
1 3.63373918 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.71216477 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.61956519 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.28214609 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.11682643 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.04192643 1.0000000
|
||
|
|
P 6
|
||
|
|
1 2271.28493538 0.0005655
|
||
|
|
2 552.81087316 0.0046292
|
||
|
|
3 184.73599046 0.0240344
|
||
|
|
4 70.86191924 0.0963185
|
||
|
|
5 29.16169132 0.3021561
|
||
|
|
6 12.57504775 0.6730739
|
||
|
|
P 1
|
||
|
|
1 5.57521883 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.49784707 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.04215054 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.47342848 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.19908054 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0785522 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0284522 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.23298065 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.78380133 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.416125665 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.15680034 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0609040 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.08536698 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.65563349 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2762400 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1216000 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.06238508 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.47884254 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.2346200 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.87614254 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.4497900 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 8
|
||
|
|
1 1239999.57729787 0.0001672
|
||
|
|
2 210420.39318093 0.0009404
|
||
|
|
3 67964.81345987 0.0028778
|
||
|
|
4 24415.66238126 0.0102864
|
||
|
|
5 9161.00128229 0.0324292
|
||
|
|
6 3715.04258744 0.0903201
|
||
|
|
7 1597.95594775 0.2466156
|
||
|
|
8 680.26304230 0.6911145
|
||
|
|
S 2
|
||
|
|
1 285.07031310 0.3434979
|
||
|
|
2 121.21790284 0.6854313
|
||
|
|
S 1
|
||
|
|
1 53.80009801 1.0000000
|
||
|
|
S 1
|
||
|
|
1 24.20502198 1.0000000
|
||
|
|
S 1
|
||
|
|
1 8.36684037 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.10142477 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.97113844 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.76887336 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.34689176 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1433258 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0508258 1.0000000
|
||
|
|
P 6
|
||
|
|
1 2618.33990591 0.0005425
|
||
|
|
2 635.04667449 0.0044872
|
||
|
|
3 210.85882567 0.0236809
|
||
|
|
4 80.32220507 0.0962632
|
||
|
|
5 32.90489855 0.3032841
|
||
|
|
6 14.15944766 0.6726512
|
||
|
|
P 1
|
||
|
|
1 6.28420241 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.82878129 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.16523475 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.53827439 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.23168693 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.09264925 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.03461925 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.23841833 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.11409786 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.55642893 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.21391866 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0835500 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.3129300 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7885550 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3379800 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1585700 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.3050700 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.5807910 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.3021007 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.0623500 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.5737000 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 8
|
||
|
|
1 1251999.04959334 0.0001956
|
||
|
|
2 213336.65722743 0.0010797
|
||
|
|
3 72643.24239158 0.0029092
|
||
|
|
4 27483.75054174 0.0102117
|
||
|
|
5 10446.66484059 0.0325935
|
||
|
|
6 4209.43801470 0.0922861
|
||
|
|
7 1808.89062320 0.2483925
|
||
|
|
8 776.99019491 0.6871461
|
||
|
|
S 2
|
||
|
|
1 327.84598593 0.3408078
|
||
|
|
2 139.72156702 0.6878625
|
||
|
|
S 1
|
||
|
|
1 61.96763869 1.0000000
|
||
|
|
S 1
|
||
|
|
1 27.80493062 1.0000000
|
||
|
|
S 1
|
||
|
|
1 9.60192681 1.0000000
|
||
|
|
S 1
|
||
|
|
1 4.75963151 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.3059598 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.93089231 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.41830002 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.17210954 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.06056861 1.0000000
|
||
|
|
P 6
|
||
|
|
1 2664.10276522 0.0006133
|
||
|
|
2 646.42070990 0.0050447
|
||
|
|
3 215.74263427 0.0260394
|
||
|
|
4 83.08964945 0.1024178
|
||
|
|
5 34.51137758 0.3101591
|
||
|
|
6 15.04706101 0.6586914
|
||
|
|
P 1
|
||
|
|
1 6.79179336 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.1252798 1.0000000
|
||
|
|
P 1
|
||
|
|
1 1.30375704 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.60599797 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.26518486 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.10762478 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.03969832 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.4440409 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.4007430 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6905200 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2709110 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.09813720 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.5699800 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.9499550 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4122600 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.197287334 1.0000000
|
||
|
|
G 1
|
||
|
|
1 1.5778400 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.6979800 1.0000000
|
||
|
|
G 1
|
||
|
|
1 0.347583192 1.0000000
|
||
|
|
H 1
|
||
|
|
1 1.2770940 1.0000000
|
||
|
|
H 1
|
||
|
|
1 0.69951739 1.0000000
|
||
|
|
|
||
|
|
|