mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 11:23:38 +01:00
914 lines
33 KiB
Plaintext
914 lines
33 KiB
Plaintext
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BORON
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S 8
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1 5473.0000000 0.0005550
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2 820.9000000 0.0042910
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3 186.8000000 0.0219490
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4 52.8300000 0.0844410
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5 17.0800000 0.2385570
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S 8
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1 5473.0000000 -0.0001120
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2 820.9000000 -0.0008680
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3 186.8000000 -0.0044840
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7 2.2080000 -0.1658240
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S 1
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1 0.5879000 1.0000000
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S 1
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1 0.0861000 1.0000000
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S 1
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1 2.4540000 1.0000000
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S 1
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1 6.4300000 1.0000000
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S 1
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1 0.0291400 1.0000000
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P 3
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1 12.0500000 0.0131180
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P 1
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1 0.2385000 1.0000000
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P 1
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1 0.0769800 1.0000000
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P 1
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1 3.4980000 1.0000000
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P 1
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1 14.3720000 1.0000000
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P 1
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1 0.0209600 1.0000000
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D 1
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1 0.6610000 1.0000000
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D 1
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1 0.1990000 1.0000000
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D 1
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1 3.0290000 1.0000000
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D 1
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1 0.0604000 1.0000000
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F 1
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1 0.4900000 1.0000000
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F 1
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1 0.1630000 1.0000000
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CARBON
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S 8
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1 8236.0000000 0.0005310
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2 1235.0000000 0.0041080
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3 280.8000000 0.0210870
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4 79.2700000 0.0818530
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5 25.5900000 0.2348170
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6 8.9970000 0.4344010
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7 3.3190000 0.3461290
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8 0.3643000 -0.0089830
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S 8
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1 8236.0000000 -0.0001130
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2 1235.0000000 -0.0008780
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3 280.8000000 -0.0045400
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4 79.2700000 -0.0181330
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5 25.5900000 -0.0557600
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6 8.9970000 -0.1268950
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7 3.3190000 -0.1703520
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8 0.3643000 0.5986840
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S 1
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1 0.9059000 1.0000000
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S 1
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1 0.1285000 1.0000000
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S 1
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1 3.4740000 1.0000000
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S 1
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1 8.8280000 1.0000000
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S 1
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1 0.0440200 1.0000000
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P 3
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1 18.7100000 0.0140310
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2 4.1330000 0.0868660
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3 1.2000000 0.2902160
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P 1
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1 0.3827000 1.0000000
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P 1
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1 0.1209000 1.0000000
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P 1
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1 5.4420000 1.0000000
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P 1
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1 21.5520000 1.0000000
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P 1
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1 0.0356900 1.0000000
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D 1
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1 1.0970000 1.0000000
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D 1
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1 0.3180000 1.0000000
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D 1
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1 4.9500000 1.0000000
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D 1
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1 0.1000000 1.0000000
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F 1
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1 0.7610000 1.0000000
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F 1
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1 0.2680000 1.0000000
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NITROGEN
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S 8
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1 11420.0000000 0.0005230
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2 1712.0000000 0.0040450
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3 389.3000000 0.0207750
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4 110.0000000 0.0807270
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5 35.5700000 0.2330740
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6 12.5400000 0.4335010
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7 4.6440000 0.3474720
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8 0.5118000 -0.0085080
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S 8
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1 11420.0000000 -0.0001150
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2 1712.0000000 -0.0008950
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3 389.3000000 -0.0046240
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4 110.0000000 -0.0185280
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5 35.5700000 -0.0573390
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6 12.5400000 -0.1320760
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7 4.6440000 -0.1725100
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8 0.5118000 0.5999440
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S 1
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1 1.2930000 1.0000000
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S 1
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1 0.1787000 1.0000000
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S 1
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1 4.7330000 1.0000000
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S 1
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1 11.8070000 1.0000000
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S 1
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1 0.0576000 1.0000000
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P 3
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1 26.6300000 0.0146700
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2 5.9480000 0.0917640
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3 1.7420000 0.2986830
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P 1
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1 0.5550000 1.0000000
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P 1
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1 0.1725000 1.0000000
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P 1
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1 7.7430000 1.0000000
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P 1
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1 29.8180000 1.0000000
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P 1
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1 0.0491000 1.0000000
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D 1
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1 1.6540000 1.0000000
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D 1
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1 0.4690000 1.0000000
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D 1
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1 7.3520000 1.0000000
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D 1
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1 0.1510000 1.0000000
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F 1
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1 1.0930000 1.0000000
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F 1
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1 0.3640000 1.0000000
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OXYGEN
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S 8
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1 15330.0000000 0.0005080
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2 2299.0000000 0.0039290
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3 522.4000000 0.0202430
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4 147.3000000 0.0791810
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5 47.5500000 0.2306870
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6 16.7600000 0.4331180
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7 6.2070000 0.3502600
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8 0.6882000 -0.0081540
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S 8
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1 15330.0000000 -0.0001150
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2 2299.0000000 -0.0008950
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3 522.4000000 -0.0046360
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4 147.3000000 -0.0187240
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5 47.5500000 -0.0584630
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6 16.7600000 -0.1364630
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7 6.2070000 -0.1757400
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8 0.6882000 0.6034180
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S 1
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1 1.7520000 1.0000000
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S 1
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1 0.2384000 1.0000000
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S 1
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1 6.2450000 1.0000000
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S 1
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1 15.3810000 1.0000000
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S 1
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1 0.0737600 1.0000000
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P 3
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1 34.4600000 0.0159280
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2 7.7490000 0.0997400
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3 2.2800000 0.3104920
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P 1
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1 0.7156000 1.0000000
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P 1
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1 0.2140000 1.0000000
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P 1
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1 10.2160000 1.0000000
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P 1
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1 38.4840000 1.0000000
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P 1
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1 0.0597400 1.0000000
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D 1
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1 2.3140000 1.0000000
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D 1
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1 0.6450000 1.0000000
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D 1
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1 10.2380000 1.0000000
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D 1
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1 0.2140000 1.0000000
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F 1
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1 1.4280000 1.0000000
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F 1
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1 0.5000000 1.0000000
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FLUORINE
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S 8
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1 19500.0000000 0.0005070
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2 2923.0000000 0.0039230
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3 664.5000000 0.0202000
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4 187.5000000 0.0790100
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5 60.6200000 0.2304390
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6 21.4200000 0.4328720
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7 7.9500000 0.3499640
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8 0.8815000 -0.0078920
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S 8
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1 19500.0000000 -0.0001170
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2 2923.0000000 -0.0009120
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3 664.5000000 -0.0047170
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4 187.5000000 -0.0190860
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5 60.6200000 -0.0596550
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6 21.4200000 -0.1400100
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7 7.9500000 -0.1767820
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8 0.8815000 0.6050430
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S 1
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1 2.2570000 1.0000000
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S 1
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1 0.3041000 1.0000000
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S 1
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1 7.9400000 1.0000000
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S 1
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1 19.3640000 1.0000000
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S 1
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1 0.0915800 1.0000000
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P 3
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1 43.8800000 0.0166650
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2 9.9260000 0.1044720
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3 2.9300000 0.3172600
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P 1
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1 0.9132000 1.0000000
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P 1
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1 0.2672000 1.0000000
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P 1
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1 13.0690000 1.0000000
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P 1
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1 48.3250000 1.0000000
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P 1
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1 0.0736100 1.0000000
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D 1
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1 3.1070000 1.0000000
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D 1
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1 0.8550000 1.0000000
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D 1
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1 13.6440000 1.0000000
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D 1
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1 0.2920000 1.0000000
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F 1
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1 1.9170000 1.0000000
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F 1
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1 0.7240000 1.0000000
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NEON
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S 8
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1 24350.0000000 0.0005020
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2 3650.0000000 0.0038810
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3 829.6000000 0.0199970
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4 234.0000000 0.0784180
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5 75.6100000 0.2296760
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6 26.7300000 0.4327220
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7 9.9270000 0.3506420
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8 1.1020000 -0.0076450
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S 8
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1 24350.0000000 -0.0001180
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2 3650.0000000 -0.0009150
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3 829.6000000 -0.0047370
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4 234.0000000 -0.0192330
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5 75.6100000 -0.0603690
|
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6 26.7300000 -0.1425080
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7 9.9270000 -0.1777100
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8 1.1020000 0.6058360
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S 1
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1 2.8360000 1.0000000
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S 1
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1 0.3782000 1.0000000
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S 1
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1 9.8830000 1.0000000
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S 1
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1 23.8290000 1.0000000
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S 1
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1 0.1133000 1.0000000
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P 3
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1 54.7000000 0.0171510
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2 12.4300000 0.1076560
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3 3.6790000 0.3216810
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P 1
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1 1.1430000 1.0000000
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P 1
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1 0.3300000 1.0000000
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P 1
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1 16.2750000 1.0000000
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P 1
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1 59.2420000 1.0000000
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P 1
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1 0.0917500 1.0000000
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D 1
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1 4.0140000 1.0000000
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D 1
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1 1.0960000 1.0000000
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D 1
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1 17.5280000 1.0000000
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D 1
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1 0.3860000 1.0000000
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F 1
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1 2.5440000 1.0000000
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F 1
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1 1.0840000 1.0000000
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ALUMINUM
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S 13
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1 205500.0000000 0.678836E-04
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2 30780.0000000 0.527149E-03
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3 7006.0000000 0.276203E-02
|
||
|
|
4 1985.0000000 0.114728E-01
|
||
|
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5 649.1000000 0.398188E-01
|
||
|
|
6 235.0000000 0.115040E+00
|
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|
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7 91.6200000 0.260887E+00
|
||
|
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8 37.6700000 0.396386E+00
|
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9 15.9100000 0.284597E+00
|
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|
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10 5.8500000 0.444583E-01
|
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11 2.5420000 -0.489838E-02
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12 1.0570000 0.261253E-02
|
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13 0.1455000 0.722068E-03
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S 13
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1 205500.0000000 -0.176377E-04
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2 30780.0000000 -0.137195E-03
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3 7006.0000000 -0.718910E-03
|
||
|
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4 1985.0000000 -0.301146E-02
|
||
|
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5 649.1000000 -0.106014E-01
|
||
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6 235.0000000 -0.321345E-01
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||
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7 91.6200000 -0.803156E-01
|
||
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8 37.6700000 -0.156794E+00
|
||
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9 15.9100000 -0.168376E+00
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||
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10 5.8500000 0.126879E+00
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11 2.5420000 0.561494E+00
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12 1.0570000 0.436613E+00
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13 0.1455000 -0.114563E-01
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S 13
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1 205500.0000000 0.407315E-05
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2 30780.0000000 0.316566E-04
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3 7006.0000000 0.166116E-03
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||
|
|
4 1985.0000000 0.694992E-03
|
||
|
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5 649.1000000 0.245511E-02
|
||
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6 235.0000000 0.744598E-02
|
||
|
|
7 91.6200000 0.188253E-01
|
||
|
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8 37.6700000 0.372772E-01
|
||
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9 15.9100000 0.419496E-01
|
||
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10 5.8500000 -0.354375E-01
|
||
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11 2.5420000 -0.175132E+00
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12 1.0570000 -0.276203E+00
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13 0.1455000 0.652809E+00
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S 1
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1 0.2931000 1.0000000
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S 1
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|
1 0.0565000 1.0000000
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1 0.9950000 1.0000000
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S 1
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1 6.5620000 1.0000000
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S 1
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1 0.0221000 1.0000000
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P 7
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1 444.4000000 0.162786E-02
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2 105.1000000 0.130687E-01
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3 33.4700000 0.612341E-01
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4 12.3300000 0.187870E+00
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5 4.8690000 0.360452E+00
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6 1.9610000 0.408454E+00
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P 7
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5 4.8690000 -0.641074E-01
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6 1.9610000 -0.972239E-01
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P 1
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1 0.7834000 1.0000000
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P 1
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1 0.0555700 1.0000000
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P 1
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1 1.8110000 1.0000000
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P 1
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1 4.8710000 1.0000000
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P 1
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1 0.0146000 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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SILICON
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S 13
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||
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||
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||
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||
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S 13
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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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|
||
|
|
13 0.2070000 -0.106996E-01
|
||
|
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S 13
|
||
|
|
1 254900.0000000 0.426257E-05
|
||
|
|
2 38190.0000000 0.331062E-04
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||
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3 8690.0000000 0.174015E-03
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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S 1
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|
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||
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S 1
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|
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||
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S 1
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|
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||
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S 1
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|
|
1 8.2520000 1.0000000
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||
|
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S 1
|
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|
|
1 0.0330000 1.0000000
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||
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P 7
|
||
|
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1 481.5000000 0.192045E-02
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||
|
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2 113.9000000 0.153552E-01
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||
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|
3 36.2300000 0.713991E-01
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||
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||
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||
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||
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||
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P 7
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||
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||
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||
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||
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||
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||
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P 1
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|
1 0.8561000 1.0000000
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||
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P 1
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|
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||
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P 1
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|
1 2.3110000 1.0000000
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||
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P 1
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|
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||
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P 1
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||
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|
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||
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D 1
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|
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||
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D 1
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|
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||
|
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D 1
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|
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||
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D 1
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|
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||
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D 1
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|
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F 1
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F 1
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|
|
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||
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|
|
||
|
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PHOSPHORUS
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S 13
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||
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|
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||
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||
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||
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||
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||
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||
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||
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||
|
|
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||
|
|
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||
|
|
S 13
|
||
|
|
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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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|
||
|
|
13 0.2782000 -0.925695E-02
|
||
|
|
S 13
|
||
|
|
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|
||
|
|
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||
|
|
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
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||
|
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S 1
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|
|
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||
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S 1
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|
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||
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S 1
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|
1 1.7300000 1.0000000
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||
|
|
S 1
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||
|
|
1 10.0690000 1.0000000
|
||
|
|
S 1
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||
|
|
1 0.0409000 1.0000000
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||
|
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P 7
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||
|
|
1 504.9000000 0.233728E-02
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||
|
|
2 119.4000000 0.185410E-01
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||
|
|
3 37.9600000 0.849693E-01
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||
|
|
4 13.9500000 0.244615E+00
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||
|
|
5 5.4570000 0.422766E+00
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||
|
|
6 2.1770000 0.368439E+00
|
||
|
|
7 0.2877000 -0.379005E-02
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||
|
|
P 7
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||
|
|
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||
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||
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||
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||
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5 5.4570000 -0.108924E+00
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||
|
|
6 2.1770000 -0.105599E+00
|
||
|
|
7 0.2877000 0.576981E+00
|
||
|
|
P 1
|
||
|
|
1 0.8010000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0971400 1.0000000
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||
|
|
P 1
|
||
|
|
1 2.4010000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 6.0900000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0307000 1.0000000
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||
|
|
D 1
|
||
|
|
1 0.2160000 1.0000000
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||
|
|
D 1
|
||
|
|
1 0.6520000 1.0000000
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||
|
|
D 1
|
||
|
|
1 2.3280000 1.0000000
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||
|
|
D 1
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||
|
|
1 9.0970000 1.0000000
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||
|
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D 1
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||
|
|
1 0.0775000 1.0000000
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||
|
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F 1
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||
|
|
1 0.4520000 1.0000000
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||
|
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F 1
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|
1 2.1220000 1.0000000
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||
|
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F 1
|
||
|
|
1 0.1650000 1.0000000
|
||
|
|
|
||
|
|
SULFUR
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||
|
|
S 13
|
||
|
|
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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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9 29.8400000 0.329108E+00
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||
|
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10 12.7200000 0.847038E-01
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||
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||
|
|
12 2.2190000 0.164827E-02
|
||
|
|
13 0.3490000 0.301306E-03
|
||
|
|
S 13
|
||
|
|
1 374100.0000000 -0.149837E-04
|
||
|
|
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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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|
||
|
|
9 29.8400000 -0.195150E+00
|
||
|
|
10 12.7200000 0.819193E-02
|
||
|
|
11 5.2440000 0.516601E+00
|
||
|
|
12 2.2190000 0.542178E+00
|
||
|
|
13 0.3490000 -0.918072E-02
|
||
|
|
S 13
|
||
|
|
1 374100.0000000 0.435066E-05
|
||
|
|
2 56050.0000000 0.337140E-04
|
||
|
|
3 12760.0000000 0.177674E-03
|
||
|
|
4 3615.0000000 0.741116E-03
|
||
|
|
5 1183.0000000 0.264591E-02
|
||
|
|
6 428.8000000 0.807487E-02
|
||
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|
7 167.8000000 0.212276E-01
|
||
|
|
8 69.4700000 0.438323E-01
|
||
|
|
9 29.8400000 0.612716E-01
|
||
|
|
10 12.7200000 -0.361510E-02
|
||
|
|
11 5.2440000 -0.204510E+00
|
||
|
|
12 2.2190000 -0.381871E+00
|
||
|
|
13 0.3490000 0.714147E+00
|
||
|
|
S 1
|
||
|
|
1 0.7767000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1322000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.1200000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 11.9200000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0497000 1.0000000
|
||
|
|
P 7
|
||
|
|
1 574.4000000 0.242264E-02
|
||
|
|
2 135.8000000 0.192796E-01
|
||
|
|
3 43.1900000 0.885401E-01
|
||
|
|
4 15.8700000 0.254654E+00
|
||
|
|
5 6.2080000 0.433984E+00
|
||
|
|
6 2.4830000 0.354953E+00
|
||
|
|
7 0.3229000 -0.502977E-02
|
||
|
|
P 7
|
||
|
|
1 574.4000000 -0.620102E-03
|
||
|
|
2 135.8000000 -0.493882E-02
|
||
|
|
3 43.1900000 -0.232647E-01
|
||
|
|
4 15.8700000 -0.685195E-01
|
||
|
|
5 6.2080000 -0.123896E+00
|
||
|
|
6 2.4830000 -0.969499E-01
|
||
|
|
7 0.3229000 0.569394E+00
|
||
|
|
P 1
|
||
|
|
1 0.8688000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1098000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 2.6590000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 6.6470000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0351000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2690000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8190000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 2.8640000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 11.0790000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1010000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5570000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 2.5280000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2180000 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 13
|
||
|
|
1 456100.0000000 0.492970E-04
|
||
|
|
2 68330.0000000 0.383029E-03
|
||
|
|
3 15550.0000000 0.200854E-02
|
||
|
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4 4405.0000000 0.838558E-02
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||
|
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5 1439.0000000 0.294703E-01
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||
|
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6 520.4000000 0.878325E-01
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||
|
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7 203.1000000 0.211473E+00
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||
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8 83.9600000 0.365364E+00
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||
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9 36.2000000 0.340884E+00
|
||
|
|
10 15.8300000 0.102133E+00
|
||
|
|
11 6.3340000 0.311675E-02
|
||
|
|
12 2.6940000 0.105751E-02
|
||
|
|
13 0.4313000 0.156136E-03
|
||
|
|
S 13
|
||
|
|
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