mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 10:03:47 +01:00
506 lines
16 KiB
Plaintext
506 lines
16 KiB
Plaintext
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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S 1
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1 0.0189000 1.0000000
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S 1
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1 0.0057500 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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P 1
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P 1
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1 0.0670000 1.0000000
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P 1
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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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D 1
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D 1
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D 1
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D 1
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1 0.0420000 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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F 1
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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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G 1
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G 1
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H 1
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H 1
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H 1
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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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S 1
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1 0.0091000 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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P 1
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1 0.0045800 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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D 1
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1 0.0144000 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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F 1
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F 1
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G 1
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G 1
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G 1
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G 1
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G 1
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H 1
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H 1
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H 1
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H 1
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I 1
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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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S 1
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1 0.0145000 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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P 1
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1 0.0091000 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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D 1
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1 0.0247000 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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F 1
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1 0.0487000 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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G 1
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H 1
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H 1
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H 1
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H 1
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I 1
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I 1
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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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4 4170.0000000 -0.00021264
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5 1361.0000000 -0.00077534
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6 491.2000000 -0.00250624
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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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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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S 1
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1 0.0186000 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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1 0.1978000 1.0000000
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1 0.0860300 1.0000000
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P 1
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P 1
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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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D 1
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D 1
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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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F 1
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1 0.0579000 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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G 1
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G 1
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H 1
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H 1
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H 1
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H 1
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I 1
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I 1
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OXYGEN
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S 11
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S 11
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1 570800.0000000 -0.00000126
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11 9.5870000 -0.13754216
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S 1
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S 1
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1 1.8370000 1.0000000
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S 1
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1 0.8349000 1.0000000
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S 1
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1 0.3658000 1.0000000
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S 1
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S 1
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1 0.0593500 1.0000000
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S 1
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1 0.0224000 1.0000000
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P 5
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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
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4 15.1800000 0.02859456
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5 6.2450000 0.08438858
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P 1
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1 2.7320000 1.0000000
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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1 8.2530000 1.0000000
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D 1
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1 3.5970000 1.0000000
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D 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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F 1
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F 1
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G 1
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1 5.2110000 1.0000000
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G 1
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1 2.1900000 1.0000000
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G 1
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1 0.9200000 1.0000000
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G 1
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G 1
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H 1
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H 1
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H 1
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H 1
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I 1
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1 2.7730000 1.0000000
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I 1
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1 1.3450000 1.0000000
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