mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:50 +01:00
575 lines
17 KiB
Plaintext
575 lines
17 KiB
Plaintext
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: d-aug-cc-pVQZ
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! Description: VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
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! Role: orbital
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! Version: 0 (Data from the original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 6
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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4 0.7977000 0.2568750
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5 0.2581000 0.4973680
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6 0.0898900 0.2961330
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S 1
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1 0.7977000 1.0000000
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S 1
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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S 1
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1 0.00621 1.000000
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P 1
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1 2.2920000 1.0000000
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P 1
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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P 1
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1 0.0246 1.000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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D 1
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1 0.0545 1.000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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F 1
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1 0.0928 1.000000
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HELIUM
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S 7
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1 528.5000000 0.0009400
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2 79.3100000 0.0072140
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3 18.0500000 0.0359750
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4 5.0850000 0.1277820
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5 1.6090000 0.3084700
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6 0.5363000 0.4530520
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7 0.1833000 0.2388840
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S 1
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1 1.6090000 1.0000000
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S 1
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1 0.5363000 1.0000000
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S 1
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1 0.1833000 1.0000000
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S 1
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1 0.0481900 1.0000000
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S 1
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1 0.0127 1.000000
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P 1
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1 5.9940000 1.0000000
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P 1
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1 1.7450000 1.0000000
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P 1
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1 0.5600000 1.0000000
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P 1
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1 0.1626000 1.0000000
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P 1
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1 0.0472 1.000000
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D 1
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1 4.2990000 1.0000000
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D 1
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1 1.2230000 1.0000000
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D 1
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1 0.3510000 1.0000000
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D 1
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1 0.101 1.000000
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F 1
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1 2.6800000 1.0000000
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F 1
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1 0.6906000 1.0000000
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F 1
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1 0.178 1.000000
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BORON
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S 12
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1 23870.0000000 0.0000880
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2 3575.0000000 0.0006870
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3 812.8000000 0.0036000
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4 229.7000000 0.0149490
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5 74.6900000 0.0514350
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6 26.8100000 0.1433020
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7 10.3200000 0.3009350
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8 4.1780000 0.4035260
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9 1.7270000 0.2253400
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10 0.4704000 0.0154070
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11 0.1896000 -0.0039550
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12 0.0739400 0.0011240
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S 12
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1 23870.0000000 -0.0000180
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2 3575.0000000 -0.0001390
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3 812.8000000 -0.0007250
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4 229.7000000 -0.0030630
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5 74.6900000 -0.0105810
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6 26.8100000 -0.0313650
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7 10.3200000 -0.0710120
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8 4.1780000 -0.1321030
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9 1.7270000 -0.1230720
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10 0.4704000 0.2618190
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11 0.1896000 0.5866620
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12 0.0739400 0.2904940
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S 1
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1 0.4704000 1.0000000
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S 1
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1 0.1896000 1.0000000
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S 1
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1 0.0739400 1.0000000
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S 1
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1 0.0272100 1.0000000
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S 1
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1 0.0100 1.000000
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P 6
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1 22.2600000 0.0050950
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2 5.0580000 0.0332060
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3 1.4870000 0.1323140
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4 0.5071000 0.3318180
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5 0.1812000 0.4720630
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6 0.0646300 0.2579790
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P 1
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1 0.5071000 1.0000000
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P 1
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1 0.1812000 1.0000000
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P 1
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1 0.0646300 1.0000000
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P 1
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1 0.0187800 1.0000000
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P 1
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1 0.00546 1.000000
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D 1
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1 1.1100000 1.0000000
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D 1
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1 0.4020000 1.0000000
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D 1
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1 0.1450000 1.0000000
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D 1
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1 0.0466000 1.0000000
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D 1
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1 0.0150 1.000000
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F 1
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1 0.8820000 1.0000000
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F 1
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1 0.3110000 1.0000000
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F 1
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1 0.1130000 1.0000000
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F 1
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1 0.0411 1.000000
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G 1
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1 0.6730000 1.0000000
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G 1
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1 0.2730000 1.0000000
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G 1
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1 0.111 1.000000
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CARBON
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S 12
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1 33980.0000000 0.0000910
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2 5089.0000000 0.0007040
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3 1157.0000000 0.0036930
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4 326.6000000 0.0153600
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5 106.1000000 0.0529290
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6 38.1100000 0.1470430
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7 14.7500000 0.3056310
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8 6.0350000 0.3993450
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9 2.5300000 0.2170510
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10 0.7355000 0.0158940
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11 0.2905000 -0.0030840
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12 0.1111000 0.0009780
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S 12
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1 33980.0000000 -0.0000190
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2 5089.0000000 -0.0001510
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3 1157.0000000 -0.0007850
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4 326.6000000 -0.0033240
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5 106.1000000 -0.0115120
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6 38.1100000 -0.0341600
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7 14.7500000 -0.0771730
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8 6.0350000 -0.1414930
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9 2.5300000 -0.1180190
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10 0.7355000 0.2738060
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11 0.2905000 0.5865100
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12 0.1111000 0.2854300
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S 1
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1 0.7355000 1.0000000
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S 1
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1 0.2905000 1.0000000
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S 1
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1 0.1111000 1.0000000
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S 1
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1 0.0414500 1.0000000
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S 1
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1 0.0155 1.000000
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P 6
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1 34.5100000 0.0053780
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2 7.9150000 0.0361320
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3 2.3680000 0.1424930
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4 0.8132000 0.3421500
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5 0.2890000 0.4638640
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6 0.1007000 0.2500280
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P 1
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1 0.8132000 1.0000000
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P 1
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1 0.2890000 1.0000000
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P 1
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1 0.1007000 1.0000000
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P 1
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1 0.0321800 1.0000000
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P 1
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1 0.0103 1.000000
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D 1
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1 1.8480000 1.0000000
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D 1
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1 0.6490000 1.0000000
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D 1
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1 0.2280000 1.0000000
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D 1
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1 0.0766000 1.0000000
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D 1
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1 0.0257 1.000000
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F 1
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1 1.4190000 1.0000000
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F 1
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1 0.4850000 1.0000000
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F 1
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1 0.1870000 1.0000000
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F 1
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1 0.0721 1.000000
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G 1
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1 1.0110000 1.0000000
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G 1
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1 0.4240000 1.0000000
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G 1
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1 0.178 1.000000
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NITROGEN
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S 12
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1 45840.0000000 0.0000920
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2 6868.0000000 0.0007170
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3 1563.0000000 0.0037490
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4 442.4000000 0.0155320
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5 144.3000000 0.0531460
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6 52.1800000 0.1467870
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7 20.3400000 0.3046630
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8 8.3810000 0.3976840
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9 3.5290000 0.2176410
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10 1.0540000 0.0169630
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11 0.4118000 -0.0027450
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12 0.1552000 0.0009530
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S 12
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1 45840.0000000 -0.0000200
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2 6868.0000000 -0.0001590
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3 1563.0000000 -0.0008240
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4 442.4000000 -0.0034780
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5 144.3000000 -0.0119660
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6 52.1800000 -0.0353880
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7 20.3400000 -0.0800770
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8 8.3810000 -0.1467220
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9 3.5290000 -0.1163600
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10 1.0540000 0.2799190
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11 0.4118000 0.5854810
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12 0.1552000 0.2840280
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S 1
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1 1.0540000 1.0000000
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S 1
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1 0.4118000 1.0000000
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S 1
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1 0.1552000 1.0000000
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S 1
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1 0.0546400 1.0000000
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S 1
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1 0.0192 1.000000
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P 6
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1 49.3300000 0.0055330
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2 11.3700000 0.0379620
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3 3.4350000 0.1490280
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4 1.1820000 0.3489220
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5 0.4173000 0.4589720
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6 0.1428000 0.2449230
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P 1
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1 1.1820000 1.0000000
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P 1
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1 0.4173000 1.0000000
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P 1
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1 0.1428000 1.0000000
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P 1
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1 0.0440200 1.0000000
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P 1
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1 0.0136 1.000000
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D 1
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1 2.8370000 1.0000000
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D 1
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1 0.9680000 1.0000000
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D 1
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1 0.3350000 1.0000000
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D 1
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1 0.1110000 1.0000000
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D 1
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1 0.0368 1.000000
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F 1
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1 2.0270000 1.0000000
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F 1
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1 0.6850000 1.0000000
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F 1
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1 0.2450000 1.0000000
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F 1
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1 0.0876 1.000000
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G 1
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1 1.4270000 1.0000000
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G 1
|
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1 0.5590000 1.0000000
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G 1
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1 0.219 1.000000
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|
OXYGEN
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S 12
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|
1 61420.0000000 0.0000900
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2 9199.0000000 0.0006980
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3 2091.0000000 0.0036640
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4 590.9000000 0.0152180
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5 192.3000000 0.0524230
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6 69.3200000 0.1459210
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7 26.9700000 0.3052580
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8 11.1000000 0.3985080
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9 4.6820000 0.2169800
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10 1.4280000 0.0175940
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11 0.5547000 -0.0025020
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12 0.2067000 0.0009540
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S 12
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1 61420.0000000 -0.0000200
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2 9199.0000000 -0.0001590
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3 2091.0000000 -0.0008290
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4 590.9000000 -0.0035080
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5 192.3000000 -0.0121560
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6 69.3200000 -0.0362610
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7 26.9700000 -0.0829920
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8 11.1000000 -0.1520900
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9 4.6820000 -0.1153310
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10 1.4280000 0.2889790
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11 0.5547000 0.5861280
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12 0.2067000 0.2776240
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S 1
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1 1.4280000 1.0000000
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S 1
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1 0.5547000 1.0000000
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S 1
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1 0.2067000 1.0000000
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S 1
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1 0.0695900 1.0000000
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S 1
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1 0.0234 1.000000
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P 6
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|
1 63.4200000 0.0060440
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2 14.6600000 0.0417990
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3 4.4590000 0.1611430
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4 1.5310000 0.3567310
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5 0.5302000 0.4483090
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6 0.1750000 0.2449400
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P 1
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1 1.5310000 1.0000000
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P 1
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1 0.5302000 1.0000000
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P 1
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1 0.1750000 1.0000000
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P 1
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1 0.0534800 1.0000000
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P 1
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1 0.0163 1.000000
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D 1
|
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1 3.7750000 1.0000000
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D 1
|
|
1 1.3000000 1.0000000
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D 1
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|
1 0.4440000 1.0000000
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D 1
|
|
1 0.1540000 1.0000000
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D 1
|
|
1 0.0534 1.000000
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F 1
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1 2.6660000 1.0000000
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F 1
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1 0.8590000 1.0000000
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F 1
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1 0.3240000 1.0000000
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F 1
|
|
1 0.122 1.000000
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G 1
|
|
1 1.8460000 1.0000000
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G 1
|
|
1 0.7140000 1.0000000
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G 1
|
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1 0.276 1.000000
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FLUORINE
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S 12
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|
1 74530.0000000 0.0000950
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2 11170.0000000 0.0007380
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3 2543.0000000 0.0038580
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4 721.0000000 0.0159260
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5 235.9000000 0.0542890
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6 85.6000000 0.1495130
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7 33.5500000 0.3082520
|
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8 13.9300000 0.3948530
|
|
9 5.9150000 0.2110310
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10 1.8430000 0.0171510
|
|
11 0.7124000 -0.0020150
|
|
12 0.2637000 0.0008690
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|
S 12
|
|
1 74530.0000000 -0.0000220
|
|
2 11170.0000000 -0.0001720
|
|
3 2543.0000000 -0.0008910
|
|
4 721.0000000 -0.0037480
|
|
5 235.9000000 -0.0128620
|
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6 85.6000000 -0.0380610
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7 33.5500000 -0.0862390
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8 13.9300000 -0.1558650
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9 5.9150000 -0.1109140
|
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10 1.8430000 0.2987610
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|
11 0.7124000 0.5850130
|
|
12 0.2637000 0.2711590
|
|
S 1
|
|
1 1.8430000 1.0000000
|
|
S 1
|
|
1 0.7124000 1.0000000
|
|
S 1
|
|
1 0.2637000 1.0000000
|
|
S 1
|
|
1 0.0859400 1.0000000
|
|
S 1
|
|
1 0.0280 1.000000
|
|
P 6
|
|
1 80.3900000 0.0063470
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|
2 18.6300000 0.0442040
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|
3 5.6940000 0.1685140
|
|
4 1.9530000 0.3615630
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|
5 0.6702000 0.4421780
|
|
6 0.2166000 0.2434350
|
|
P 1
|
|
1 1.9530000 1.0000000
|
|
P 1
|
|
1 0.6702000 1.0000000
|
|
P 1
|
|
1 0.2166000 1.0000000
|
|
P 1
|
|
1 0.0656800 1.0000000
|
|
P 1
|
|
1 0.0199 1.000000
|
|
D 1
|
|
1 5.0140000 1.0000000
|
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D 1
|
|
1 1.7250000 1.0000000
|
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D 1
|
|
1 0.5860000 1.0000000
|
|
D 1
|
|
1 0.2070000 1.0000000
|
|
D 1
|
|
1 0.0731 1.000000
|
|
F 1
|
|
1 3.5620000 1.0000000
|
|
F 1
|
|
1 1.1480000 1.0000000
|
|
F 1
|
|
1 0.4600000 1.0000000
|
|
F 1
|
|
1 0.184 1.000000
|
|
G 1
|
|
1 2.3760000 1.0000000
|
|
G 1
|
|
1 0.9240000 1.0000000
|
|
G 1
|
|
1 0.359 1.000000
|
|
|
|
NEON
|
|
S 12
|
|
1 99920.0000000 0.0000860
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|
2 14960.0000000 0.0006690
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|
3 3399.0000000 0.0035180
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|
4 958.9000000 0.0146670
|
|
5 311.2000000 0.0509620
|
|
6 111.7000000 0.1437440
|
|
7 43.3200000 0.3045620
|
|
8 17.8000000 0.4001050
|
|
9 7.5030000 0.2186440
|
|
10 2.3370000 0.0186640
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|
11 0.9001000 -0.0021670
|
|
12 0.3301000 0.0009510
|
|
S 12
|
|
1 99920.0000000 -0.0000200
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|
2 14960.0000000 -0.0001580
|
|
3 3399.0000000 -0.0008240
|
|
4 958.9000000 -0.0035000
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5 311.2000000 -0.0122330
|
|
6 111.7000000 -0.0370170
|
|
7 43.3200000 -0.0861130
|
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8 17.8000000 -0.1583810
|
|
9 7.5030000 -0.1142880
|
|
10 2.3370000 0.2981910
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11 0.9001000 0.5857840
|
|
12 0.3301000 0.2724670
|
|
S 1
|
|
1 2.3370000 1.0000000
|
|
S 1
|
|
1 0.9001000 1.0000000
|
|
S 1
|
|
1 0.3301000 1.0000000
|
|
S 1
|
|
1 0.1054000 1.0000000
|
|
S 1
|
|
1 0.0337 1.000000
|
|
P 6
|
|
1 99.6800000 0.0065660
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|
2 23.1500000 0.0459790
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|
3 7.1080000 0.1734190
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|
4 2.4410000 0.3645710
|
|
5 0.8339000 0.4381850
|
|
6 0.2662000 0.2416800
|
|
P 1
|
|
1 2.4410000 1.0000000
|
|
P 1
|
|
1 0.8339000 1.0000000
|
|
P 1
|
|
1 0.2662000 1.0000000
|
|
P 1
|
|
1 0.0817800 1.0000000
|
|
P 1
|
|
1 0.0251 1.000000
|
|
D 1
|
|
1 6.4710000 1.0000000
|
|
D 1
|
|
1 2.2130000 1.0000000
|
|
D 1
|
|
1 0.7470000 1.0000000
|
|
D 1
|
|
1 0.2730000 1.0000000
|
|
D 1
|
|
1 0.0998 1.000000
|
|
F 1
|
|
1 4.6570000 1.0000000
|
|
F 1
|
|
1 1.5240000 1.0000000
|
|
F 1
|
|
1 0.6890000 1.0000000
|
|
F 1
|
|
1 0.311 1.000000
|
|
G 1
|
|
1 2.9830000 1.0000000
|
|
G 1
|
|
1 1.2240000 1.0000000
|
|
G 1
|
|
1 0.502 1.000000
|
|
$END |