mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:50 +01:00
322 lines
9.7 KiB
Plaintext
322 lines
9.7 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-pVDZ
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! Description: VDZ2PD Valence Double 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 4
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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4 0.1220000 0.5012400
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S 1
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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S 1
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1 0.00725 1.000000
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P 1
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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P 1
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1 0.02730 1.000000
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HELIUM
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S 4
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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4 0.2976000 0.5130270
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S 1
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1 0.2976000 1.0000000
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S 1
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1 0.0725500 1.0000000
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S 1
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1 0.0177 1.000000
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P 1
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1 1.2750000 1.0000000
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P 1
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1 0.2473000 1.0000000
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P 1
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1 0.0480 1.000000
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BORON
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S 9
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1 4570.0000000 0.0006960
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2 685.9000000 0.0053530
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3 156.5000000 0.0271340
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4 44.4700000 0.1013800
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5 14.4800000 0.2720550
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6 5.1310000 0.4484030
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7 1.8980000 0.2901230
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8 0.3329000 0.0143220
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9 0.1043000 -0.0034860
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S 9
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1 4570.0000000 -0.0001390
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2 685.9000000 -0.0010970
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3 156.5000000 -0.0054440
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4 44.4700000 -0.0219160
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5 14.4800000 -0.0597510
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6 5.1310000 -0.1387320
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7 1.8980000 -0.1314820
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8 0.3329000 0.5395260
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9 0.1043000 0.5807740
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S 1
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1 0.1043000 1.0000000
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S 1
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1 0.0310500 1.0000000
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S 1
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1 0.00924 1.000000
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P 4
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1 6.0010000 0.0354810
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2 1.2410000 0.1980720
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3 0.3364000 0.5052300
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4 0.0953800 0.4794990
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P 1
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1 0.0953800 1.0000000
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P 1
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1 0.0237800 1.0000000
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P 1
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1 0.00593 1.000000
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D 1
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1 0.3430000 1.0000000
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D 1
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1 0.0904000 1.0000000
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D 1
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1 0.02380 1.000000
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CARBON
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S 9
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1 6665.0000000 0.0006920
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2 1000.0000000 0.0053290
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3 228.0000000 0.0270770
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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9 0.1596000 -0.0031910
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S 9
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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9 0.1596000 0.5804960
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S 1
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1 0.1596000 1.0000000
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S 1
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1 0.0469000 1.0000000
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S 1
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1 0.0138 1.000000
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P 4
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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4 0.1517000 0.4688420
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P 1
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1 0.1517000 1.0000000
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P 1
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1 0.0404100 1.0000000
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P 1
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1 0.0108 1.000000
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D 1
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1 0.5500000 1.0000000
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D 1
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1 0.1510000 1.0000000
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D 1
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1 0.0415 1.000000
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NITROGEN
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S 9
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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9 0.2248000 -0.0028640
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S 9
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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9 0.2248000 0.5788150
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S 1
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1 0.2248000 1.0000000
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S 1
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1 0.0612400 1.0000000
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S 1
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1 0.0167 1.000000
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P 4
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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4 0.2185000 0.4622140
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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P 1
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1 0.0144 1.000000
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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D 1
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1 0.0647 1.000000
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OXYGEN
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S 9
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1 11720.0000000 0.0007100
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2 1759.0000000 0.0054700
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3 400.8000000 0.0278370
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4 113.7000000 0.1048000
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5 37.0300000 0.2830620
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6 13.2700000 0.4487190
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7 5.0250000 0.2709520
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8 1.0130000 0.0154580
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9 0.3023000 -0.0025850
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S 9
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1 11720.0000000 -0.0001600
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2 1759.0000000 -0.0012630
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3 400.8000000 -0.0062670
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4 113.7000000 -0.0257160
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5 37.0300000 -0.0709240
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6 13.2700000 -0.1654110
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7 5.0250000 -0.1169550
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8 1.0130000 0.5573680
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9 0.3023000 0.5727590
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S 1
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1 0.3023000 1.0000000
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S 1
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1 0.0789600 1.0000000
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S 1
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1 0.0206 1.000000
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P 4
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1 17.7000000 0.0430180
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2 3.8540000 0.2289130
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3 1.0460000 0.5087280
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4 0.2753000 0.4605310
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P 1
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1 0.2753000 1.0000000
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P 1
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1 0.0685600 1.0000000
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P 1
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1 0.0171 1.000000
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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 0.3320000 1.0000000
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D 1
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1 0.0930 1.000000
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FLUORINE
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S 9
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1 14710.0000000 0.0007210
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2 2207.0000000 0.0055530
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3 502.8000000 0.0282670
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4 142.6000000 0.1064440
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5 46.4700000 0.2868140
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6 16.7000000 0.4486410
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7 6.3560000 0.2647610
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8 1.3160000 0.0153330
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9 0.3897000 -0.0023320
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S 9
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1 14710.0000000 -0.0001650
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2 2207.0000000 -0.0013080
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3 502.8000000 -0.0064950
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4 142.6000000 -0.0266910
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5 46.4700000 -0.0736900
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6 16.7000000 -0.1707760
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7 6.3560000 -0.1123270
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8 1.3160000 0.5628140
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9 0.3897000 0.5687780
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S 1
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1 0.3897000 1.0000000
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S 1
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1 0.0986300 1.0000000
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S 1
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1 0.0250 1.000000
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P 4
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1 22.6700000 0.0448780
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2 4.9770000 0.2357180
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3 1.3470000 0.5085210
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4 0.3471000 0.4581200
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P 1
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1 0.3471000 1.0000000
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P 1
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1 0.0850200 1.0000000
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P 1
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1 0.0208 1.000000
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D 1
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1 1.6400000 1.0000000
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D 1
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1 0.4640000 1.0000000
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D 1
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1 0.1310 1.000000
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NEON
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S 9
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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9 0.4869000 -0.0021000
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S 9
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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9 0.4869000 0.5652160
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S 1
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1 0.4869000 1.0000000
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S 1
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1 0.1230000 1.0000000
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S 1
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1 0.0311 1.000000
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P 4
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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4 0.4317000 0.4556600
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P 1
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1 0.4317000 1.0000000
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P 1
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1 0.1064000 1.0000000
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P 1
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1 0.0262 1.000000
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D 1
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1 2.2020000 1.0000000
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D 1
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1 0.6310000 1.0000000
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D 1
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1 0.1810 1.000000
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$END |