mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 18:13:57 +01:00
1518 lines
52 KiB
Plaintext
1518 lines
52 KiB
Plaintext
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HYDROGEN
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S 5
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1 1776.7755600 0.0000440
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2 254.0177120 0.0003720
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3 54.6980390 0.0020940
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4 15.0183440 0.0088630
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5 4.91507800 0.0305400
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S 1
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1 1.79492400 1.0000000
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S 1
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1 0.71071600 1.0000000
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S 1
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1 0.30480200 1.0000000
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S 1
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1 0.13804600 1.0000000
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S 1
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1 0.06215700 1.0000000
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S 1
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1 0.0189000 1.0000000
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P 1
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1 8.6490000 1.0000000
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P 1
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1 3.4300000 1.0000000
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P 1
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1 1.3600000 1.0000000
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P 1
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1 0.5390000 1.0000000
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P 1
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1 0.2140000 1.0000000
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P 1
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1 0.0670000 1.0000000
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D 1
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1 4.4530000 1.0000000
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D 1
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1 1.9580000 1.0000000
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D 1
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1 0.8610000 1.0000000
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D 1
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1 0.3780000 1.0000000
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D 1
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1 0.1260000 1.0000000
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F 1
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1 4.1000000 1.0000000
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F 1
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1 1.7800000 1.0000000
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F 1
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1 0.7730000 1.0000000
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F 1
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1 0.2450000 1.0000000
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G 1
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1 3.1990000 1.0000000
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G 1
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1 1.3260000 1.0000000
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G 1
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1 0.4070000 1.0000000
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H 1
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1 2.6530000 1.0000000
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H 1
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1 0.6820000 1.0000000
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HELIUM
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S 5
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1 4785.0000000 0.0000006
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2 717.0000000 0.0000047
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3 163.2000000 0.0000244
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4 46.2600000 0.0001012
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5 15.1000000 0.0003486
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S 1
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1 5.4370000 1.0000000
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S 1
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1 2.0880000 1.0000000
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S 1
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1 0.8297000 1.0000000
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S 1
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1 0.3366000 1.0000000
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S 1
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1 0.1369000 1.0000000
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S 1
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1 0.0447300 1.0000000
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P 1
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1 0.3870000 1.0000000
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P 1
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1 0.9840000 1.0000000
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P 1
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1 2.4980000 1.0000000
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P 1
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1 6.3420000 1.0000000
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P 1
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1 16.1040000 1.0000000
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P 1
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1 0.1280000 1.0000000
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D 1
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1 0.7470000 1.0000000
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D 1
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1 1.9100000 1.0000000
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D 1
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1 4.8860000 1.0000000
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D 1
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1 12.4980000 1.0000000
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D 1
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1 0.2410000 1.0000000
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F 1
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1 1.2920000 1.0000000
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F 1
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1 3.4620000 1.0000000
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F 1
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1 9.2760000 1.0000000
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F 1
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1 0.4070000 1.0000000
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G 1
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1 2.2360000 1.0000000
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G 1
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1 6.5860000 1.0000000
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G 1
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1 0.6860000 1.0000000
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H 1
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1 4.1590000 1.0000000
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H 1
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1 1.0160000 1.0000000
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BORON
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S 11
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1 210400.0000000 0.00000583
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2 31500.0000000 0.00004532
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3 7169.0000000 0.00023838
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4 2030.0000000 0.00100570
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5 662.5000000 0.00364496
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6 239.2000000 0.01173628
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7 93.2600000 0.03380702
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8 38.6400000 0.08556593
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9 16.7800000 0.18260322
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10 7.5410000 0.30583760
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11 3.4820000 0.34080347
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S 11
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1 210400.0000000 -0.00000118
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2 31500.0000000 -0.00000915
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3 7169.0000000 -0.00004819
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4 2030.0000000 -0.00020306
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5 662.5000000 -0.00073917
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6 239.2000000 -0.00238603
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7 93.2600000 -0.00698654
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8 38.6400000 -0.01811594
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9 16.7800000 -0.04123129
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10 7.5410000 -0.07781353
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11 3.4820000 -0.12123181
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S 1
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1 1.6180000 1.0000000
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S 1
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1 0.6270000 1.0000000
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S 1
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1 0.2934000 1.0000000
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S 1
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1 0.1310000 1.0000000
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S 1
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1 0.0581500 1.0000000
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S 1
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1 0.0230000 1.0000000
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P 5
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1 192.5000000 0.00013490
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2 45.6400000 0.00114741
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3 14.7500000 0.00584793
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4 5.5030000 0.02117091
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5 2.2220000 0.06266872
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P 1
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1 0.9590000 1.0000000
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P 1
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1 0.4314000 1.0000000
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P 1
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1 0.1969000 1.0000000
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P 1
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1 0.0903300 1.0000000
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P 1
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1 0.0406600 1.0000000
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P 1
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1 0.0136500 1.0000000
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D 1
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1 2.8860000 1.0000000
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D 1
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1 1.2670000 1.0000000
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D 1
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1 0.5560000 1.0000000
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D 1
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1 0.2440000 1.0000000
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D 1
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1 0.1070000 1.0000000
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D 1
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1 0.0392000 1.0000000
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F 1
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1 1.6510000 1.0000000
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F 1
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1 0.8002000 1.0000000
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F 1
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1 0.3878000 1.0000000
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F 1
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1 0.1880000 1.0000000
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F 1
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1 0.0733000 1.0000000
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G 1
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1 1.6469000 1.0000000
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G 1
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1 0.7889000 1.0000000
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G 1
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1 0.3779000 1.0000000
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G 1
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1 0.1620000 1.0000000
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H 1
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1 1.3120000 1.0000000
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H 1
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1 0.5806000 1.0000000
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H 1
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1 0.2880000 1.0000000
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I 1
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1 0.9847000 1.0000000
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I 1
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1 0.5000000 1.0000000
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CARBON
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S 11
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1 312100.0000000 0.00000567
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2 46740.0000000 0.00004410
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3 10640.0000000 0.00023190
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4 3013.0000000 0.00097897
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5 982.8000000 0.00355163
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6 354.8000000 0.01144061
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7 138.4000000 0.03299855
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8 57.3500000 0.08405347
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9 24.9200000 0.18067613
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10 11.2300000 0.30491140
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11 5.2010000 0.34141570
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S 11
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1 312100.0000000 -0.00000121
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2 46740.0000000 -0.00000939
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3 10640.0000000 -0.00004947
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4 3013.0000000 -0.00020857
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5 982.8000000 -0.00076015
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6 354.8000000 -0.00245469
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7 138.4000000 -0.00720153
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8 57.3500000 -0.01880742
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9 24.9200000 -0.04325001
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10 11.2300000 -0.08259733
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11 5.2010000 -0.12857592
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S 1
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1 2.4260000 1.0000000
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S 1
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1 0.9673000 1.0000000
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S 1
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1 0.4456000 1.0000000
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S 1
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1 0.1971000 1.0000000
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S 1
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1 0.0863500 1.0000000
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S 1
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1 0.0354000 1.0000000
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P 5
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1 295.2000000 0.00014249
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2 69.9800000 0.00122010
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3 22.6400000 0.00633696
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4 8.4850000 0.02351875
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5 3.4590000 0.06990447
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P 1
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1 1.5040000 1.0000000
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P 1
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1 0.6783000 1.0000000
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P 1
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1 0.3087000 1.0000000
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P 1
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1 0.1400000 1.0000000
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P 1
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1 0.0617800 1.0000000
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P 1
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1 0.0237600 1.0000000
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D 1
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1 4.5420000 1.0000000
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D 1
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1 1.9790000 1.0000000
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D 1
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1 0.8621000 1.0000000
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D 1
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1 0.3756000 1.0000000
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D 1
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1 0.1636000 1.0000000
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D 1
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1 0.0636000 1.0000000
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F 1
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1 2.6310000 1.0000000
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F 1
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1 1.2550000 1.0000000
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F 1
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1 0.5988000 1.0000000
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F 1
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1 0.2857000 1.0000000
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F 1
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1 0.1180000 1.0000000
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G 1
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1 2.6520000 1.0000000
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G 1
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1 1.2040000 1.0000000
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G 1
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1 0.5470000 1.0000000
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G 1
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1 0.2540000 1.0000000
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H 1
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1 2.0300000 1.0000000
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H 1
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1 0.8511000 1.0000000
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H 1
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1 0.4510000 1.0000000
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I 1
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1 1.4910000 1.0000000
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I 1
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1 0.7760000 1.0000000
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NITROGEN
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S 11
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1 432300.0000000 0.00000559
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2 64700.0000000 0.00004351
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3 14720.0000000 0.00022893
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4 4170.0000000 0.00096502
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5 1361.0000000 0.00350219
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6 491.2000000 0.01129212
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7 191.6000000 0.03261283
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8 79.4100000 0.08329727
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9 34.5300000 0.17998566
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10 15.5800000 0.30500351
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11 7.2320000 0.34115932
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S 11
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1 432300.0000000 -0.00000123
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2 64700.0000000 -0.00000958
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3 14720.0000000 -0.00005051
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|
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4 4170.0000000 -0.00021264
|
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|
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5 1361.0000000 -0.00077534
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6 491.2000000 -0.00250624
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7 191.6000000 -0.00736529
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8 79.4100000 -0.01930167
|
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9 34.5300000 -0.04471738
|
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10 15.5800000 -0.08606647
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11 7.2320000 -0.13329627
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S 1
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1 3.3820000 1.0000000
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S 1
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1 1.3690000 1.0000000
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S 1
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1 0.6248000 1.0000000
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S 1
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1 0.2747000 1.0000000
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S 1
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1 0.1192000 1.0000000
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S 1
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1 0.0471400 1.0000000
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P 5
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1 415.9000000 0.00014841
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2 98.6100000 0.00127634
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3 31.9200000 0.00670242
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4 12.0000000 0.02526170
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5 4.9190000 0.07518943
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P 1
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1 2.1480000 1.0000000
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P 1
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1 0.9696000 1.0000000
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P 1
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1 0.4399000 1.0000000
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P 1
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1 0.1978000 1.0000000
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P 1
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1 0.0860300 1.0000000
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P 1
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1 0.0315000 1.0000000
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D 1
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1 6.7170000 1.0000000
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D 1
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1 2.8960000 1.0000000
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D 1
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1 1.2490000 1.0000000
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D 1
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1 0.5380000 1.0000000
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D 1
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1 0.2320000 1.0000000
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D 1
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1 0.0874000 1.0000000
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F 1
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1 3.8290000 1.0000000
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F 1
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1 1.7950000 1.0000000
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F 1
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1 0.8410000 1.0000000
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F 1
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1 0.3940000 1.0000000
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F 1
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1 0.1510000 1.0000000
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G 1
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1 3.8560000 1.0000000
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G 1
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1 1.7020000 1.0000000
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G 1
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1 0.7510000 1.0000000
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G 1
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1 0.3260000 1.0000000
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H 1
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1 2.8750000 1.0000000
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H 1
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1 1.1700000 1.0000000
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H 1
|
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1 0.5870000 1.0000000
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I 1
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|
1 2.0990000 1.0000000
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||
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I 1
|
||
|
|
1 1.0410000 1.0000000
|
||
|
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|
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OXYGEN
|
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S 11
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||
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|
1 570800.0000000 0.00000555
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||
|
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2 85480.0000000 0.00004311
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||
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3 19460.0000000 0.00022667
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||
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4 5512.0000000 0.00095637
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||
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5 1798.0000000 0.00347320
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6 648.9000000 0.01119778
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7 253.1000000 0.03238766
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||
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8 104.9000000 0.08285977
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||
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9 45.6500000 0.17958381
|
||
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|
10 20.6200000 0.30522110
|
||
|
|
11 9.5870000 0.34089349
|
||
|
|
S 11
|
||
|
|
1 570800.0000000 -0.00000126
|
||
|
|
2 85480.0000000 -0.00000977
|
||
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3 19460.0000000 -0.00005148
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||
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4 5512.0000000 -0.00021696
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||
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5 1798.0000000 -0.00079162
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||
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6 648.9000000 -0.00255900
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||
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7 253.1000000 -0.00753313
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||
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8 104.9000000 -0.01978897
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||
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9 45.6500000 -0.04606288
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||
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10 20.6200000 -0.08919560
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||
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11 9.5870000 -0.13754216
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||
|
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S 1
|
||
|
|
1 4.4930000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.8370000 1.0000000
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||
|
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S 1
|
||
|
|
1 0.8349000 1.0000000
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||
|
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S 1
|
||
|
|
1 0.3658000 1.0000000
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||
|
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S 1
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||
|
|
1 0.1570000 1.0000000
|
||
|
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S 1
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||
|
|
1 0.0593500 1.0000000
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||
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P 5
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||
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|
1 525.6000000 0.00016664
|
||
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2 124.6000000 0.00143336
|
||
|
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3 40.3400000 0.00754762
|
||
|
|
4 15.1800000 0.02859456
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||
|
|
5 6.2450000 0.08438858
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||
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P 1
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||
|
|
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|
||
|
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P 1
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||
|
|
1 1.2270000 1.0000000
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||
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P 1
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||
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|
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||
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P 1
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||
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1 0.2418000 1.0000000
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||
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P 1
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||
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|
1 0.1025000 1.0000000
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||
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P 1
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||
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|
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||
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D 1
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||
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|
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||
|
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D 1
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||
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|
1 3.5970000 1.0000000
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||
|
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D 1
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||
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|
1 1.5680000 1.0000000
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||
|
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D 1
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||
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|
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||
|
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D 1
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||
|
|
1 0.2980000 1.0000000
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||
|
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D 1
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||
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|
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||
|
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F 1
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||
|
|
1 5.4300000 1.0000000
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||
|
|
F 1
|
||
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|
1 2.4160000 1.0000000
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||
|
|
F 1
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||
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|
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||
|
|
F 1
|
||
|
|
1 0.4780000 1.0000000
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||
|
|
F 1
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||
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|
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||
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G 1
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||
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G 1
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|
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||
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G 1
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||
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G 1
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||
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|
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||
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H 1
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||
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|
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||
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H 1
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||
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|
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||
|
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H 1
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||
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|
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||
|
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I 1
|
||
|
|
1 2.7730000 1.0000000
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||
|
|
I 1
|
||
|
|
1 1.3450000 1.0000000
|
||
|
|
|
||
|
|
FLUORINE
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||
|
|
S 11
|
||
|
|
1 723500.0000000 0.00000556
|
||
|
|
2 108400.0000000 0.00004318
|
||
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3 24680.0000000 0.00022700
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||
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4 6990.0000000 0.00095803
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||
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5 2282.0000000 0.00347015
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||
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6 824.6000000 0.01118526
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||
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7 321.8000000 0.03232880
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||
|
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8 133.5000000 0.08279545
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||
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|
9 58.1100000 0.17988024
|
||
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|
10 26.2800000 0.30557831
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||
|
|
11 12.2400000 0.34026839
|
||
|
|
S 11
|
||
|
|
1 723500.0000000 -0.00000129
|
||
|
|
2 108400.0000000 -0.00000999
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||
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3 24680.0000000 -0.00005260
|
||
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4 6990.0000000 -0.00022172
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||
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5 2282.0000000 -0.00080692
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||
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6 824.6000000 -0.00260817
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||
|
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7 321.8000000 -0.00767402
|
||
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8 133.5000000 -0.02019353
|
||
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9 58.1100000 -0.04718752
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||
|
|
10 26.2800000 -0.09158009
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||
|
|
11 12.2400000 -0.14048558
|
||
|
|
S 1
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||
|
|
1 5.7470000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.3650000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 1.0710000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.4681000 1.0000000
|
||
|
|
S 1
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||
|
|
1 0.1994000 1.0000000
|
||
|
|
S 1
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||
|
|
1 0.0731500 1.0000000
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||
|
|
P 5
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||
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|
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||
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|
2 156.4000000 0.00152691
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||
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|
3 50.6400000 0.00807207
|
||
|
|
4 19.0800000 0.03074021
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||
|
|
5 7.8720000 0.09011914
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||
|
|
P 1
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||
|
|
1 3.4490000 1.0000000
|
||
|
|
P 1
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||
|
|
1 1.5450000 1.0000000
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||
|
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P 1
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||
|
|
1 0.6864000 1.0000000
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||
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P 1
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||
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|
1 0.2986000 1.0000000
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||
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P 1
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||
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|
1 0.1245000 1.0000000
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||
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P 1
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||
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|
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||
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D 1
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|
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||
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||
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|
1 4.6130000 1.0000000
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||
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D 1
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|
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||
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D 1
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||
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|
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||
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D 1
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|
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||
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|
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||
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||
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F 1
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||
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F 1
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||
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G 1
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||
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H 1
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|
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||
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H 1
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|
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||
|
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H 1
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||
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|
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||
|
|
I 1
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||
|
|
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|
||
|
|
I 1
|
||
|
|
1 1.7390000 1.0000000
|
||
|
|
|
||
|
|
NEON
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||
|
|
S 11
|
||
|
|
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||
|
|
2 135100.0000000 0.00004282
|
||
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|
3 30750.0000000 0.00022514
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||
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||
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||
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||
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||
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||
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||
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|
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||
|
|
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||
|
|
S 11
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||
|
|
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
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||
|
|
S 1
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||
|
|
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||
|
|
S 1
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||
|
|
1 2.9570000 1.0000000
|
||
|
|
S 1
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||
|
|
1 1.3350000 1.0000000
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||
|
|
S 1
|
||
|
|
1 0.5816000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2463000 1.0000000
|
||
|
|
S 1
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||
|
|
1 0.0869000 1.0000000
|
||
|
|
P 5
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||
|
|
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|
||
|
|
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|
||
|
|
3 62.6000000 0.00841464
|
||
|
|
4 23.6100000 0.03220033
|
||
|
|
5 9.7620000 0.09396390
|
||
|
|
P 1
|
||
|
|
1 4.2810000 1.0000000
|
||
|
|
P 1
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||
|
|
1 1.9150000 1.0000000
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||
|
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P 1
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||
|
|
1 0.8476000 1.0000000
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||
|
|
P 1
|
||
|
|
1 0.3660000 1.0000000
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||
|
|
P 1
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||
|
|
1 0.1510000 1.0000000
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||
|
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P 1
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||
|
|
1 0.0566000 1.0000000
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||
|
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D 1
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||
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|
1 13.3170000 1.0000000
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||
|
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D 1
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||
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|
1 5.8030000 1.0000000
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||
|
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D 1
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||
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|
1 2.5290000 1.0000000
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||
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D 1
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|
1 1.1020000 1.0000000
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||
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D 1
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||
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|
1 0.4800000 1.0000000
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||
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D 1
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||
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|
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||
|
|
F 1
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||
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|
1 10.3560000 1.0000000
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||
|
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F 1
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||
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|
1 4.5380000 1.0000000
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||
|
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F 1
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||
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|
1 1.9890000 1.0000000
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||
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F 1
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|
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||
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F 1
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||
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||
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G 1
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||
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G 1
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||
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||
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G 1
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||
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|
1 1.3990000 1.0000000
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||
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G 1
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||
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1 0.6345000 1.0000000
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||
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H 1
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||
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|
1 6.5190000 1.0000000
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||
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H 1
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||
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|
1 2.4470000 1.0000000
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||
|
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H 1
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||
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|
1 1.2093000 1.0000000
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||
|
|
I 1
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||
|
|
1 4.4890000 1.0000000
|
||
|
|
I 1
|
||
|
|
1 2.1215000 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
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||
|
|
S 16
|
||
|
|
1 3652000.0000000 0.0000019
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||
|
|
2 546800.0000000 0.0000145
|
||
|
|
3 124500.0000000 0.0000762
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||
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4 35440.0000000 0.0003158
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||
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|
5 11840.0000000 0.0010974
|
||
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|
6 4434.0000000 0.0033697
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||
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7 1812.0000000 0.0093222
|
||
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8 791.5000000 0.0237992
|
||
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|
9 361.0000000 0.0568191
|
||
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|
10 169.5000000 0.1224680
|
||
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|
11 81.6800000 0.2238970
|
||
|
|
12 40.2800000 0.3134460
|
||
|
|
13 20.2500000 0.2749750
|
||
|
|
14 10.2300000 0.1105640
|
||
|
|
15 4.8020000 0.0119215
|
||
|
|
16 2.3390000 0.0006528
|
||
|
|
S 16
|
||
|
|
1 3652000.0000000 -0.0000005
|
||
|
|
2 546800.0000000 -0.0000038
|
||
|
|
3 124500.0000000 -0.0000198
|
||
|
|
4 35440.0000000 -0.0000821
|
||
|
|
5 11840.0000000 -0.0002858
|
||
|
|
6 4434.0000000 -0.0008785
|
||
|
|
7 1812.0000000 -0.0024482
|
||
|
|
8 791.5000000 -0.0063100
|
||
|
|
9 361.0000000 -0.0154854
|
||
|
|
10 169.5000000 -0.0349589
|
||
|
|
11 81.6800000 -0.0707729
|
||
|
|
12 40.2800000 -0.1194230
|
||
|
|
13 20.2500000 -0.1488420
|
||
|
|
14 10.2300000 -0.0590465
|
||
|
|
15 4.8020000 0.2166930
|
||
|
|
16 2.3390000 0.4765570
|
||
|
|
S 16
|
||
|
|
1 3652000.0000000 0.0000001
|
||
|
|
2 546800.0000000 0.0000009
|
||
|
|
3 124500.0000000 0.0000046
|
||
|
|
4 35440.0000000 0.0000190
|
||
|
|
5 11840.0000000 0.0000659
|
||
|
|
6 4434.0000000 0.0002031
|
||
|
|
7 1812.0000000 0.0005647
|
||
|
|
8 791.5000000 0.0014620
|
||
|
|
9 361.0000000 0.0035794
|
||
|
|
10 169.5000000 0.0081516
|
||
|
|
11 81.6800000 0.0165276
|
||
|
|
12 40.2800000 0.0285467
|
||
|
|
13 20.2500000 0.0361484
|
||
|
|
14 10.2300000 0.0153804
|
||
|
|
15 4.8020000 -0.0612141
|
||
|
|
16 2.3390000 -0.1512630
|
||
|
|
S 1
|
||
|
|
1 1.1630000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.5882000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2311000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1027000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0452100 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0173700 1.0000000
|
||
|
|
P 9
|
||
|
|
1 2884.0000000 0.0000638
|
||
|
|
2 683.2000000 0.0005631
|
||
|
|
3 222.0000000 0.0031691
|
||
|
|
4 84.8200000 0.0132401
|
||
|
|
5 35.8100000 0.0433403
|
||
|
|
6 16.2200000 0.1119500
|
||
|
|
7 7.7020000 0.2177960
|
||
|
|
8 3.7410000 0.3116750
|
||
|
|
9 1.8310000 0.3167220
|
||
|
|
P 9
|
||
|
|
1 2884.0000000 -0.0000080
|
||
|
|
2 683.2000000 -0.0000651
|
||
|
|
3 222.0000000 -0.0003999
|
||
|
|
4 84.8200000 -0.0015369
|
||
|
|
5 35.8100000 -0.0055644
|
||
|
|
6 16.2200000 -0.0131106
|
||
|
|
7 7.7020000 -0.0297200
|
||
|
|
8 3.7410000 -0.0347195
|
||
|
|
9 1.8310000 -0.0551621
|
||
|
|
P 1
|
||
|
|
1 0.8878000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3989000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1718000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0729800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0306900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0102100 1.0000000
|
||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
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||
|
|
P 9
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||
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|
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||
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|
2 1078.0000000 0.0004604
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||
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|
3 350.1000000 0.0026208
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||
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||
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||
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||
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|
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||
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|
8 5.9020000 0.3173830
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||
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|
9 2.9100000 0.3271650
|
||
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||
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||
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||
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||
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||
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||
|
|
P 1
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||
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||
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|
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||
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||
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I 1
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1 0.5151000 1.0000000
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||
|
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|
||
|
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SULFUR
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||
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S 16
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||
|
|
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||
|
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||
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3 214900.0000000 0.0000649
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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15 8.3410000 0.0201159
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||
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16 4.1120000 -0.0002488
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||
|
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S 16
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||
|
|
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||
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||
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||
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15 8.3410000 0.1878280
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||
|
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16 4.1120000 0.5046830
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||
|
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S 16
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||
|
|
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||
|
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||
|
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
|
|
S 1
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||
|
|
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||
|
|
S 1
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||
|
|
1 0.9770000 1.0000000
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||
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||
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||
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|
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||
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P 9
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||
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||
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