mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
1196 lines
38 KiB
Plaintext
1196 lines
38 KiB
Plaintext
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BORON
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S 10
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S 10
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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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S 1
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P 4
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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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P 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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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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G 1
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G 1
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G 1
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H 1
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CARBON
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S 10
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S 10
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2 14500.0000000 -0.0000410
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9 8.0540000 -0.1068250
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S 1
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1 1.6560000 1.0000000
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S 1
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1 0.6333000 1.0000000
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S 1
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1 0.2545000 1.0000000
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S 1
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1 0.1019000 1.0000000
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S 1
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1 7.9670000 1.0000000
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S 1
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1 17.4520000 1.0000000
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S 1
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1 38.2260000 1.0000000
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S 1
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1 83.7310000 1.0000000
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P 4
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P 1
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P 1
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1 0.4496000 1.0000000
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P 1
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1 0.1876000 1.0000000
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P 1
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1 0.0760600 1.0000000
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P 1
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1 6.0800000 1.0000000
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P 1
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1 15.3580000 1.0000000
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P 1
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1 38.7990000 1.0000000
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P 1
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1 98.0170000 1.0000000
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D 1
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1 3.1340000 1.0000000
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D 1
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1 1.2330000 1.0000000
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D 1
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1 0.4850000 1.0000000
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D 1
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1 0.1910000 1.0000000
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D 1
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1 7.5910000 1.0000000
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D 1
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1 21.4190000 1.0000000
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D 1
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1 60.4390000 1.0000000
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F 1
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1 2.0060000 1.0000000
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F 1
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1 0.8380000 1.0000000
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F 1
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1 0.3500000 1.0000000
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F 1
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1 6.6980000 1.0000000
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F 1
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1 24.3980000 1.0000000
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G 1
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1 1.7530000 1.0000000
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G 1
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1 0.6780000 1.0000000
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G 1
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1 7.3110000 1.0000000
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H 1
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1 1.2590000 1.0000000
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NITROGEN
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S 10
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1 129200.0000000 0.0000250
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2 19350.0000000 0.0001970
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3 4404.0000000 0.0010320
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8 24.5900000 0.2456950
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9 10.8100000 0.3613790
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S 10
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2 19350.0000000 -0.0000430
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9 10.8100000 -0.1139320
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S 1
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1 2.1950000 1.0000000
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S 1
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1 0.8715000 1.0000000
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S 1
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1 0.3504000 1.0000000
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S 1
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1 0.1397000 1.0000000
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S 1
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1 10.4220000 1.0000000
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S 1
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1 22.5960000 1.0000000
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S 1
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1 48.9930000 1.0000000
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S 1
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1 106.2260000 1.0000000
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P 4
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2 34.7600000 0.0070820
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P 1
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P 1
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P 1
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1 0.2686000 1.0000000
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P 1
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1 0.1067000 1.0000000
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P 1
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1 8.7660000 1.0000000
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P 1
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1 21.6760000 1.0000000
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P 1
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1 53.6000000 1.0000000
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P 1
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1 132.5440000 1.0000000
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D 1
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1 4.6470000 1.0000000
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D 1
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1 1.8130000 1.0000000
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D 1
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1 0.7070000 1.0000000
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D 1
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1 0.2760000 1.0000000
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D 1
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1 11.0160000 1.0000000
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D 1
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1 29.8060000 1.0000000
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D 1
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1 80.6430000 1.0000000
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F 1
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1 2.9420000 1.0000000
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F 1
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1 1.2040000 1.0000000
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F 1
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1 0.4930000 1.0000000
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F 1
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1 9.4860000 1.0000000
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F 1
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1 30.7520000 1.0000000
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G 1
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1 2.5110000 1.0000000
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G 1
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1 0.9420000 1.0000000
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G 1
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1 10.8350000 1.0000000
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H 1
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1 1.7680000 1.0000000
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OXYGEN
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S 10
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1 164200.0000000 0.0000260
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2 24590.0000000 0.0002050
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3 5592.0000000 0.0010760
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4 1582.0000000 0.0045220
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6 187.2000000 0.0490850
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7 73.9300000 0.1248570
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8 31.2200000 0.2516860
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9 13.8100000 0.3624200
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10 6.2560000 0.2790510
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S 10
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1 164200.0000000 -0.0000060
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2 24590.0000000 -0.0000460
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3 5592.0000000 -0.0002440
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4 1582.0000000 -0.0010310
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7 73.9300000 -0.0304350
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8 31.2200000 -0.0681470
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9 13.8100000 -0.1203680
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10 6.2560000 -0.1482600
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S 1
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1 2.7760000 1.0000000
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S 1
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1 1.1380000 1.0000000
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S 1
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1 0.4600000 1.0000000
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S 1
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1 0.1829000 1.0000000
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S 1
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1 12.9410000 1.0000000
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S 1
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1 28.2000000 1.0000000
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S 1
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1 61.4490000 1.0000000
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S 1
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1 133.9000000 1.0000000
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P 4
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1 195.5000000 0.0009180
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2 46.1600000 0.0073880
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3 14.5800000 0.0349580
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4 5.2960000 0.1154310
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P 1
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1 2.0940000 1.0000000
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P 1
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1 0.8471000 1.0000000
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P 1
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1 0.3368000 1.0000000
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P 1
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1 0.1285000 1.0000000
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P 1
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1 11.5600000 1.0000000
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P 1
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1 28.3210000 1.0000000
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P 1
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1 69.3870000 1.0000000
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P 1
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1 169.9980000 1.0000000
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D 1
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1 5.8790000 1.0000000
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D 1
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1 2.3070000 1.0000000
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D 1
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1 0.9050000 1.0000000
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D 1
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1 0.3550000 1.0000000
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D 1
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1 14.0080000 1.0000000
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D 1
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1 37.2450000 1.0000000
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D 1
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1 99.0260000 1.0000000
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F 1
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1 4.0160000 1.0000000
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F 1
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1 1.5540000 1.0000000
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F 1
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1 0.6010000 1.0000000
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F 1
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1 12.6530000 1.0000000
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F 1
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1 38.7370000 1.0000000
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G 1
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1 3.3500000 1.0000000
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G 1
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1 1.1890000 1.0000000
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G 1
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1 14.8860000 1.0000000
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H 1
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1 2.3190000 1.0000000
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FLUORINE
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S 10
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1 211400.0000000 0.0000260
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2 31660.0000000 0.0002010
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3 7202.0000000 0.0010560
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4 2040.0000000 0.0044320
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5 666.4000000 0.0157660
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6 242.0000000 0.0481120
|
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7 95.5300000 0.1232320
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8 40.2300000 0.2515190
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9 17.7200000 0.3645250
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|
10 8.0050000 0.2797660
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|
S 10
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|
1 211400.0000000 -0.0000060
|
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|
2 31660.0000000 -0.0000470
|
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|
3 7202.0000000 -0.0002440
|
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|
4 2040.0000000 -0.0010310
|
||
|
5 666.4000000 -0.0036830
|
||
|
6 242.0000000 -0.0115130
|
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|
7 95.5300000 -0.0306630
|
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|
8 40.2300000 -0.0695720
|
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9 17.7200000 -0.1239920
|
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10 8.0050000 -0.1502140
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S 1
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1 3.5380000 1.0000000
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S 1
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1 1.4580000 1.0000000
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S 1
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1 0.5887000 1.0000000
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S 1
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|
1 0.2324000 1.0000000
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S 1
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|
1 16.2490000 1.0000000
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S 1
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|
1 35.0330000 1.0000000
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S 1
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1 75.5310000 1.0000000
|
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|
S 1
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|
1 162.8450000 1.0000000
|
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P 4
|
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|
1 241.9000000 0.0010020
|
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|
2 57.1700000 0.0080540
|
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|
3 18.1300000 0.0380480
|
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|
4 6.6240000 0.1237790
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P 1
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1 2.6220000 1.0000000
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|
P 1
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|
1 1.0570000 1.0000000
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P 1
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1 0.4176000 1.0000000
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P 1
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1 0.1574000 1.0000000
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P 1
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1 14.5470000 1.0000000
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P 1
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1 35.3800000 1.0000000
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P 1
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|
1 86.0510000 1.0000000
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P 1
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|
1 209.2930000 1.0000000
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D 1
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|
1 7.7600000 1.0000000
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D 1
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1 3.0320000 1.0000000
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D 1
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1 1.1850000 1.0000000
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D 1
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1 0.4630000 1.0000000
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D 1
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1 18.3330000 1.0000000
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D 1
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1 47.6340000 1.0000000
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D 1
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1 123.7710000 1.0000000
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F 1
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1 5.3980000 1.0000000
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F 1
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1 2.0780000 1.0000000
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F 1
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1 0.8000000 1.0000000
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F 1
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1 16.6460000 1.0000000
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F 1
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1 49.4130000 1.0000000
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G 1
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|
1 4.3380000 1.0000000
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G 1
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1 1.5130000 1.0000000
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G 1
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1 19.6090000 1.0000000
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H 1
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1 2.9950000 1.0000000
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NEON
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S 10
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|
1 262700.0000000 0.0000260
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2 39350.0000000 0.0002000
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3 8955.0000000 0.0010500
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4 2538.0000000 0.0044000
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||
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SULFUR
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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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||
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1 26.7200000 1.0000000
|
||
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P 1
|
||
|
1 11.8300000 1.0000000
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||
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P 1
|
||
|
1 5.3780000 1.0000000
|
||
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P 1
|
||
|
1 2.4820000 1.0000000
|
||
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P 1
|
||
|
1 1.1160000 1.0000000
|
||
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P 1
|
||
|
1 0.4848000 1.0000000
|
||
|
P 1
|
||
|
1 0.2006000 1.0000000
|
||
|
P 1
|
||
|
1 0.0795100 1.0000000
|
||
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D 1
|
||
|
1 0.2050000 1.0000000
|
||
|
D 1
|
||
|
1 0.5120000 1.0000000
|
||
|
D 1
|
||
|
1 1.2810000 1.0000000
|
||
|
D 1
|
||
|
1 3.2030000 1.0000000
|
||
|
D 1
|
||
|
1 4.4900000 1.0000000
|
||
|
D 1
|
||
|
1 9.7130000 1.0000000
|
||
|
D 1
|
||
|
1 21.0130000 1.0000000
|
||
|
D 1
|
||
|
1 45.4580000 1.0000000
|
||
|
F 1
|
||
|
1 0.2550000 1.0000000
|
||
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F 1
|
||
|
1 0.5290000 1.0000000
|
||
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F 1
|
||
|
1 1.0960000 1.0000000
|
||
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F 1
|
||
|
1 2.9980000 1.0000000
|
||
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F 1
|
||
|
1 7.8370000 1.0000000
|
||
|
F 1
|
||
|
1 20.4850000 1.0000000
|
||
|
G 1
|
||
|
1 0.4630000 1.0000000
|
||
|
G 1
|
||
|
1 1.0710000 1.0000000
|
||
|
G 1
|
||
|
1 3.1540000 1.0000000
|
||
|
G 1
|
||
|
1 17.1010000 1.0000000
|
||
|
H 1
|
||
|
1 0.8720000 1.0000000
|
||
|
H 1
|
||
|
1 3.2310000 1.0000000
|
||
|
|
||
|
CHLORINE
|
||
|
S 11
|
||
|
1 6410000.0000000 0.181350E-05
|
||
|
2 959600.0000000 0.141118E-04
|
||
|
3 218300.0000000 0.742406E-04
|
||
|
4 61810.0000000 0.314131E-03
|
||
|
5 20140.0000000 0.114642E-02
|
||
|
6 7264.0000000 0.373888E-02
|
||
|
7 2832.0000000 0.110946E-01
|
||
|
8 1175.0000000 0.301152E-01
|
||
|
9 512.6000000 0.739145E-01
|
||
|
10 233.0000000 0.158258E+00
|
||
|
11 109.5000000 0.274753E+00
|
||
|
S 11
|
||
|
1 6410000.0000000 -0.508303E-06
|
||
|
2 959600.0000000 -0.395633E-05
|
||
|
3 218300.0000000 -0.208095E-04
|
||
|
4 61810.0000000 -0.881175E-04
|
||
|
5 20140.0000000 -0.321742E-03
|
||
|
6 7264.0000000 -0.105277E-02
|
||
|
7 2832.0000000 -0.314183E-02
|
||
|
8 1175.0000000 -0.866363E-02
|
||
|
9 512.6000000 -0.219353E-01
|
||
|
10 233.0000000 -0.502584E-01
|
||
|
11 109.5000000 -0.995414E-01
|
||
|
S 1
|
||
|
1 52.8600000 1.0000000
|
||
|
S 1
|
||
|
1 25.8400000 1.0000000
|
||
|
S 1
|
||
|
1 12.1700000 1.0000000
|
||
|
S 1
|
||
|
1 6.0300000 1.0000000
|
||
|
S 1
|
||
|
1 3.0120000 1.0000000
|
||
|
S 1
|
||
|
1 1.5110000 1.0000000
|
||
|
S 1
|
||
|
1 0.6604000 1.0000000
|
||
|
S 1
|
||
|
1 0.2926000 1.0000000
|
||
|
S 1
|
||
|
1 0.1254000 1.0000000
|
||
|
P 3
|
||
|
1 2548.0000000 0.235702E-03
|
||
|
2 603.7000000 0.205158E-02
|
||
|
3 195.6000000 0.111543E-01
|
||
|
P 1
|
||
|
1 74.1500000 1.0000000
|
||
|
P 1
|
||
|
1 30.9400000 1.0000000
|
||
|
P 1
|
||
|
1 13.6900000 1.0000000
|
||
|
P 1
|
||
|
1 6.2290000 1.0000000
|
||
|
P 1
|
||
|
1 2.8780000 1.0000000
|
||
|
P 1
|
||
|
1 1.2820000 1.0000000
|
||
|
P 1
|
||
|
1 0.5641000 1.0000000
|
||
|
P 1
|
||
|
1 0.2348000 1.0000000
|
||
|
P 1
|
||
|
1 0.0931200 1.0000000
|
||
|
D 1
|
||
|
1 0.2500000 1.0000000
|
||
|
D 1
|
||
|
1 0.6180000 1.0000000
|
||
|
D 1
|
||
|
1 1.5290000 1.0000000
|
||
|
D 1
|
||
|
1 3.7810000 1.0000000
|
||
|
D 1
|
||
|
1 5.7310000 1.0000000
|
||
|
D 1
|
||
|
1 12.1520000 1.0000000
|
||
|
D 1
|
||
|
1 25.7700000 1.0000000
|
||
|
D 1
|
||
|
1 54.6490000 1.0000000
|
||
|
F 1
|
||
|
1 0.3200000 1.0000000
|
||
|
F 1
|
||
|
1 0.6560000 1.0000000
|
||
|
F 1
|
||
|
1 1.3450000 1.0000000
|
||
|
F 1
|
||
|
1 3.6390000 1.0000000
|
||
|
F 1
|
||
|
1 9.4950000 1.0000000
|
||
|
F 1
|
||
|
1 24.7740000 1.0000000
|
||
|
G 1
|
||
|
1 0.5560000 1.0000000
|
||
|
G 1
|
||
|
1 1.3020000 1.0000000
|
||
|
G 1
|
||
|
1 3.7560000 1.0000000
|
||
|
G 1
|
||
|
1 20.3680000 1.0000000
|
||
|
H 1
|
||
|
1 1.0530000 1.0000000
|
||
|
H 1
|
||
|
1 3.8360000 1.0000000
|
||
|
|
||
|
ARGON
|
||
|
S 11
|
||
|
1 7401000.0000000 0.00000175
|
||
|
2 1108000.0000000 0.00001361
|
||
|
3 252100.0000000 0.00007163
|
||
|
4 71380.0000000 0.00030303
|
||
|
5 23260.0000000 0.00110608
|
||
|
6 8390.0000000 0.00360671
|
||
|
7 3271.0000000 0.01071321
|
||
|
8 1357.0000000 0.02910677
|
||
|
9 592.0000000 0.07166011
|
||
|
10 269.1000000 0.15414053
|
||
|
11 126.5000000 0.27041707
|
||
|
S 11
|
||
|
1 7401000.0000000 -0.00000050
|
||
|
2 1108000.0000000 -0.00000387
|
||
|
3 252100.0000000 -0.00002034
|
||
|
4 71380.0000000 -0.00008609
|
||
|
5 23260.0000000 -0.00031444
|
||
|
6 8390.0000000 -0.00102841
|
||
|
7 3271.0000000 -0.00307267
|
||
|
8 1357.0000000 -0.00847532
|
||
|
9 592.0000000 -0.02152008
|
||
|
10 269.1000000 -0.04944932
|
||
|
11 126.5000000 -0.09877592
|
||
|
S 1
|
||
|
1 61.0300000 1.0000000
|
||
|
S 1
|
||
|
1 29.8600000 1.0000000
|
||
|
S 1
|
||
|
1 14.1700000 1.0000000
|
||
|
S 1
|
||
|
1 7.0220000 1.0000000
|
||
|
S 1
|
||
|
1 3.5110000 1.0000000
|
||
|
S 1
|
||
|
1 1.7580000 1.0000000
|
||
|
S 1
|
||
|
1 0.7841000 1.0000000
|
||
|
S 1
|
||
|
1 0.3480000 1.0000000
|
||
|
S 1
|
||
|
1 0.1491000 1.0000000
|
||
|
P 3
|
||
|
1 2927.0000000 0.00023199
|
||
|
2 693.5000000 0.00202329
|
||
|
3 224.7000000 0.01103401
|
||
|
P 1
|
||
|
1 85.1700000 1.0000000
|
||
|
P 1
|
||
|
1 35.5300000 1.0000000
|
||
|
P 1
|
||
|
1 15.7300000 1.0000000
|
||
|
P 1
|
||
|
1 7.1650000 1.0000000
|
||
|
P 1
|
||
|
1 3.3220000 1.0000000
|
||
|
P 1
|
||
|
1 1.4780000 1.0000000
|
||
|
P 1
|
||
|
1 0.6552000 1.0000000
|
||
|
P 1
|
||
|
1 0.2751000 1.0000000
|
||
|
P 1
|
||
|
1 0.1097000 1.0000000
|
||
|
D 1
|
||
|
1 0.3090000 1.0000000
|
||
|
D 1
|
||
|
1 0.7700000 1.0000000
|
||
|
D 1
|
||
|
1 1.9170000 1.0000000
|
||
|
D 1
|
||
|
1 4.7760000 1.0000000
|
||
|
D 1
|
||
|
1 6.2510000 1.0000000
|
||
|
D 1
|
||
|
1 13.5750000 1.0000000
|
||
|
D 1
|
||
|
1 29.4820000 1.0000000
|
||
|
D 1
|
||
|
1 64.0290000 1.0000000
|
||
|
F 1
|
||
|
1 0.4080000 1.0000000
|
||
|
F 1
|
||
|
1 0.8250000 1.0000000
|
||
|
F 1
|
||
|
1 1.6680000 1.0000000
|
||
|
F 1
|
||
|
1 4.4170000 1.0000000
|
||
|
F 1
|
||
|
1 11.4600000 1.0000000
|
||
|
F 1
|
||
|
1 29.7360000 1.0000000
|
||
|
G 1
|
||
|
1 0.6650000 1.0000000
|
||
|
G 1
|
||
|
1 1.5620000 1.0000000
|
||
|
G 1
|
||
|
1 4.4270000 1.0000000
|
||
|
G 1
|
||
|
1 23.9030000 1.0000000
|
||
|
H 1
|
||
|
1 1.2640000 1.0000000
|
||
|
H 1
|
||
|
1 4.5180000 1.0000000
|
||
|
|
||
|
|