mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
506 lines
16 KiB
Plaintext
506 lines
16 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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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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S 1
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P 1
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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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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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D 1
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1 0.8610000 1.0000000
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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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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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BORON
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S 11
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2 31500.0000000 0.00004532
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3 7169.0000000 0.00023838
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S 11
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2 31500.0000000 -0.00000915
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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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3 14.7500000 0.00584793
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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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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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1 0.1880000 1.0000000
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F 1
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1 0.0733000 1.0000000
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F 1
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1 0.0286000 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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G 1
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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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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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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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3 10640.0000000 -0.00004947
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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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P 1
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P 1
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P 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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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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I 1
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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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10 15.5800000 0.30500351
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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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S 1
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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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S 1
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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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4 12.0000000 0.02526170
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G 1
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G 1
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G 1
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I 1
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OXYGEN
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S 11
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