mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 19:32:20 +01:00
876 lines
25 KiB
Plaintext
876 lines
25 KiB
Plaintext
HYDROGEN
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S 2
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1 5.447178000 0.15628500
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2 0.824547000 0.90469100
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S 1
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1 0.183192000 1.0000000
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S 1
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1 0.059570700 1.0000000
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P 2
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1 5.307440100 0.93519500
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2 0.847700400 1.00000000
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P 2
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1 0.199559700 1.00000000
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2 0.067615100 0.95070200
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HELIUM
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S 2
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1 13.626700000 0.17523000
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2 1.999350000 0.89348300
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S 1
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1 0.382993000 1.0000000
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S 1
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1 0.065332100 1.0000000
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P 2
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1 13.735414200 0.99172000
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2 1.9974015000 1.00000000
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P 2
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1 0.3882717000 0.94140500
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2 0.0639290000 1.00000000
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LITHIUM
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P 1
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1 0.006572900 1.0000000
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S 3
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1 0.6177000 -0.1628700
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2 0.1434000 0.1264300
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3 0.0504800 0.7617900
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P 3
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1 0.6177000 0.1058810
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2 0.1434000 0.4438340
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3 0.0504800 0.5214000
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S 1
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1 0.0192300 0.2180000
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P 1
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1 0.0192300 0.3429000
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D 2
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1 0.134626600 1.00000000
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2 0.054686000 0.15986100
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D 2
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1 0.018035500 1.00000000
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2 0.007688200 0.96383900
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BERYLLIUM
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P 1
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1 0.100498500 1.0000000
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S 3
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1 1.4470000 -0.1564700
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2 0.3522000 0.1091900
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3 0.1219000 0.6753800
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P 3
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1 1.4470000 0.0892400
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2 0.3522000 0.3099900
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3 0.1219000 0.5184200
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S 1
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1 0.0439500 0.3298700
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P 1
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1 0.0439500 0.2791100
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D 2
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1 0.321727700 0.41435500
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2 0.103393000 1.00000000
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D 2
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1 0.053121400 0.06302500
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2 0.012485900 1.00000000
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BORON
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P 1
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1 0.107314400 1.0000000
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S 3
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1 2.7100000 -0.1498700
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2 0.6552000 0.0844200
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3 0.2248000 0.6975100
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P 3
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1 2.7100000 0.0947400
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2 0.6552000 0.3080700
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3 0.2248000 0.4687600
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S 1
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1 0.0758400 0.3284200
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P 1
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1 0.0758400 0.3502500
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D 2
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1 0.566253000 1.00000000
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2 0.254401600 0.68092700
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D 2
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1 0.075115000 0.80509000
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2 0.022793600 1.00000000
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CARBON
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P 1
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1 0.037013900 1.0000000
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S 3
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1 4.2860000 -0.1472200
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2 1.0460000 0.0812500
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3 0.3447000 0.7136000
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P 3
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1 4.2860000 0.1025700
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2 1.0460000 0.3298700
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3 0.3447000 0.4821200
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S 1
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1 0.1128000 0.3152100
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P 1
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1 0.1128000 0.3159300
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D 2
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1 1.049364500 0.32905200
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2 0.340812700 1.00000000
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D 2
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1 0.114267800 0.84185400
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2 0.037479800 1.00000000
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NITROGEN
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P 1
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1 0.051469700 1.0000000
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S 3
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1 6.4030000 -0.1395500
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2 1.5800000 0.0549200
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3 0.5094000 0.7167800
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P 3
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1 6.4030000 0.1033600
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2 1.5800000 0.3320500
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3 0.5094000 0.4870800
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S 1
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1 0.1623000 0.3321000
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P 1
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1 0.1623000 0.3131200
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D 2
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1 1.422559100 0.30146300
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2 0.551195700 1.00000000
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D 2
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1 0.184464400 1.00000000
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2 0.060274600 0.52613800
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OXYGEN
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P 1
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1 0.012743300 1.0000000
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S 3
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1 8.5190000 -0.1455100
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2 2.0730000 0.0828600
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3 0.6471000 0.7432500
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P 3
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1 8.5190000 0.1100700
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2 2.0730000 0.3496900
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3 0.6471000 0.4809300
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S 1
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1 0.2000000 0.2847200
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P 1
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1 0.2000000 0.3072700
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D 2
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1 2.115572400 0.32857700
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2 0.695872500 1.00000000
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D 2
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1 0.155385900 1.00000000
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2 0.014332900 0.54737200
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FLUORINE
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P 1
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1 0.082786100 1.0000000
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S 3
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1 11.1200000 -0.1445100
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2 2.6870000 0.0897100
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3 0.8210000 0.7565900
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P 3
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1 11.1200000 0.1130000
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2 2.6870000 0.3584100
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3 0.8210000 0.4800200
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S 1
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1 0.2475000 0.2657000
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P 1
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1 0.2475000 0.3038100
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D 2
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1 2.784311500 0.40835200
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2 0.826880500 1.00000000
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D 2
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1 0.266542300 1.00000000
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2 0.058871700 0.71993500
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NEON
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P 1
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1 0.086528000 1.0000000
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S 3
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1 14.0700000 -0.1446300
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2 3.3890000 0.0933100
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3 1.0210000 0.7629700
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P 3
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1 14.0700000 0.1151400
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2 3.3890000 0.3647900
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3 1.0210000 0.4805200
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S 1
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1 0.3031000 0.2566100
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P 1
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1 0.3031000 0.2989600
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D 2
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1 3.409221800 1.00000000
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2 1.110779300 0.94303500
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D 2
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1 0.359443800 1.00000000
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2 0.107497500 0.73975100
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SODIUM
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P 1
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1 0.005309400 1.0000000
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S 3
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1 0.4299000 -0.2087400
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2 0.0889700 0.3120600
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3 0.0355000 0.7030000
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P 3
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1 0.4299000 0.0450610
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2 0.0889700 1.5413530
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3 0.0355000 0.5419600
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S 1
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1 0.0145500 0.1164800
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P 1
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1 0.0145500 0.3548400
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D 2
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1 0.081516100 1.00000000
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2 0.032064400 -0.39005600
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D 2
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1 0.015489600 0.91077600
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2 0.005381800 1.00000000
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MAGNESIUM
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P 1
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1 0.010641000 1.0000000
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S 3
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1 0.6606000 -0.2445100
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2 0.1845000 0.2532300
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3 0.0698300 0.6972000
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P 3
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1 0.6606000 -0.0442100
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2 0.1845000 0.2732300
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3 0.0698300 0.5762600
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S 1
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1 0.0274000 0.2165500
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P 1
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1 0.0274000 0.2815200
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D 2
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1 0.228596200 1.00000000
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2 0.069560900 0.66539500
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D 2
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1 0.028772300 1.00000000
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2 0.012049400 0.94157700
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ALUMINUM
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P 1
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1 0.016716500 1.0000000
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S 3
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1 0.9011000 -0.3037700
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2 0.4495000 0.1338200
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3 0.1405000 0.7603700
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P 3
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1 0.9011000 -0.0792900
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2 0.4495000 0.1654000
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3 0.1405000 0.5301500
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S 1
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1 0.0487400 0.3223200
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P 1
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1 0.0487400 0.4772400
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D 2
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1 0.494151800 0.22957200
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2 0.183379500 1.00000000
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D 2
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1 0.043866200 0.14254200
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2 0.015670200 1.00000000
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SILICON
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P 1
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1 0.022439300 1.0000000
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S 3
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1 1.1670000 -0.3240300
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2 0.5268000 0.1843800
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3 0.1807000 0.7773700
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P 3
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1 1.1670000 -0.0845000
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2 0.5268000 0.2378600
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3 0.1807000 0.5653200
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S 1
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1 0.0648000 0.2676700
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P 1
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1 0.0648000 0.3743300
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D 2
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1 0.533801400 0.95694400
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2 0.181500400 1.00000000
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D 2
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1 0.067574800 1.00000000
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2 0.023105900 0.94900900
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PHOSPHORUS
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P 1
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1 0.028406200 1.0000000
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S 3
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1 1.4590000 -0.3409100
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2 0.6549000 0.2153500
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3 0.2256000 0.7957800
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P 3
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1 1.4590000 -0.0937800
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2 0.6549000 0.2920500
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3 0.2256000 0.5868800
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S 1
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1 0.0811500 0.2309200
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P 1
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1 0.0811500 0.3063100
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D 2
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1 0.705870300 0.87082600
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2 0.244258600 1.00000000
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D 2
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1 0.086235900 1.00000000
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2 0.030834200 0.43398500
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SULFUR
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P 1
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1 0.028605500 1.0000000
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S 3
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1 1.8170000 -0.3401500
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2 0.8379000 0.1960100
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3 0.2854000 0.8266600
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P 3
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1 1.8170000 -0.1009600
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2 0.8379000 0.3124400
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3 0.2854000 0.5790600
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S 1
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1 0.0993900 0.2165200
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P 1
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1 0.0993900 0.3074800
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D 2
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1 0.295111400 0.19758400
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2 0.109205600 1.00000000
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D 2
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1 0.064178600 0.24336500
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2 0.040679200 1.00000000
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CHLORINE
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P 1
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1 0.038649300 1.0000000
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S 3
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1 2.2250000 -0.3309800
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2 1.1730000 0.1152800
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3 0.3851000 0.8471700
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P 3
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1 2.2250000 -0.1260400
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2 1.1730000 0.2995200
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3 0.3851000 0.5835700
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S 1
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1 0.1301000 0.2653400
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P 1
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1 0.1301000 0.3409700
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D 2
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1 1.336807000 1.00000000
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2 0.486343000 -0.81755900
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D 2
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1 0.194472200 1.00000000
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2 0.063696800 0.87181400
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ARGON
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P 1
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1 0.050456100 1.0000000
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S 3
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1 2.7060000 -0.3128600
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2 1.2780000 0.1182100
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3 0.4354000 0.8678600
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P 3
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1 2.7060000 -0.1092700
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2 1.2780000 0.3260100
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3 0.4354000 0.5795200
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S 1
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1 0.1476000 0.2226400
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P 1
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1 0.1476000 0.3034900
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D 2
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1 1.274128500 1.00000000
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2 0.437998000 0.94303500
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D 2
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1 0.175037600 1.00000000
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2 0.062644700 0.73975100
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POTASSIUM
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P 1
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1 0.004642200 1.0000000
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S 3
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1 0.2201000 -0.2860270
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2 0.0482500 0.4820500
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3 0.0224200 0.6758410
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P 3
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1 0.2201000 0.0010730
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2 0.0482500 -0.1804180
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3 0.0224200 0.7044260
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S 1
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1 0.0102000 1.0000000
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P 1
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1 0.0102000 1.0000000
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D 2
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1 0.039892400 -0.15133700
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2 0.025354700 1.00000000
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D 2
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1 0.011532500 -0.12439100
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2 0.005306700 1.00000000
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CALCIUM
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P 1
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1 0.008688551 1.0000000
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S 3
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1 0.2604000 -0.6764660
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2 0.1439000 0.5256930
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3 0.0485900 0.9602160
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P 3
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1 0.2604000 -0.2703740
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2 0.1439000 0.4078070
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3 0.0485900 0.8281290
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S 1
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1 0.0216700 1.0000000
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P 1
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1 0.0216700 1.0000000
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D 2
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1 0.168766796 1.00000000
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2 0.150307637 0.86564203
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D 2
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1 0.019510710 1.00000000
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2 0.008850175 1.45862102
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GERMANIUM
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P 1
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1 0.022495800 1.0000000
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S 4
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1 1.8340000 0.4938600
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2 1.5290000 -0.8573540
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3 0.3594000 0.4108300
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4 0.1470000 0.8003780
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P 4
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1 1.8340000 0.0064140
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2 1.5290000 -0.0860520
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3 0.3594000 0.3832320
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4 0.1470000 0.6981850
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S 1
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1 0.0559800 1.0000000
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P 1
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1 0.0559800 1.0000000
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D 2
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1 0.360322000 1.00000000
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2 0.139349400 0.95795000
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D 2
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1 0.059395100 1.00000000
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2 0.023023700 0.95477100
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ARSENIC
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P 1
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1 0.028146700 1.0000000
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S 4
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1 2.7090000 0.1214790
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2 1.5780000 -0.5189180
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3 0.4358000 0.4287910
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4 0.1776000 0.8080780
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P 4
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1 2.7090000 -0.0029200
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2 1.5780000 -0.0950540
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3 0.4358000 0.4246820
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4 0.1776000 0.6712900
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S 1
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1 0.0698400 1.0000000
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P 1
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1 0.0698400 1.0000000
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D 2
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1 0.409859400 0.89931700
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2 0.117978500 1.00000000
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D 2
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1 0.086455100 0.99616200
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2 0.031876200 1.00000000
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SELENIUM
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P 1
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1 0.030351600 1.0000000
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S 4
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1 3.7110000 0.0557440
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2 1.5860000 -0.5105200
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3 0.5339000 0.4807550
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4 0.2085000 0.8102920
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P 4
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1 3.7110000 -0.0060140
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2 1.5860000 -0.1214470
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3 0.5339000 0.4526070
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4 0.2085000 0.6697510
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S 1
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1 0.0782100 1.0000000
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P 1
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1 0.0782100 1.0000000
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D 2
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1 1.709860600 0.99541800
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2 0.552825300 1.00000000
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D 2
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1 0.062508300 0.87458300
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2 0.028859600 1.00000000
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BROMINE
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P 1
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1 0.027070900 1.0000000
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S 4
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1 3.2760000 0.2005700
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2 2.0440000 -0.6492960
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3 0.6398000 0.4054010
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4 0.2561000 0.8726070
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P 4
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1 3.2760000 0.0054110
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2 2.0440000 -0.1323910
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3 0.6398000 0.4300270
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4 0.2561000 0.6860090
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S 1
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1 0.0956700 1.0000000
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P 1
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1 0.0956700 1.0000000
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D 2
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1 1.946447000 1.00000000
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2 0.225471000 -0.71482300
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D 2
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1 0.153987200 1.00000000
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2 0.058464100 0.92023200
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KRYPTON
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P 1
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1 0.039460100 1.0000000
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S 4
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1 3.0810000 0.5337890
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2 2.4130000 -1.0014650
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3 0.7386000 0.4155100
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4 0.2941000 0.8801030
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P 4
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1 3.0810000 0.0359060
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2 2.4130000 -0.1696950
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3 0.7386000 0.4350800
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4 0.2941000 0.6857600
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S 1
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1 0.1095000 1.0000000
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P 1
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|
1 0.1095000 1.0000000
|
|
D 2
|
|
1 0.762357200 0.88485800
|
|
2 0.284745200 1.00000000
|
|
D 2
|
|
1 0.123748600 1.00000000
|
|
2 0.044409400 0.81782600
|
|
|
|
RUBIDIUM
|
|
P 1
|
|
1 0.003522100 1.0000000
|
|
S 3
|
|
1 0.1543000 -0.7533900
|
|
2 0.0989200 0.4062700
|
|
3 0.0322700 1.1124870
|
|
P 3
|
|
1 0.1543000 1.3110720
|
|
2 0.0989200 -1.1513440
|
|
3 0.0322700 1.0141680
|
|
S 1
|
|
1 0.0149000 1.0000000
|
|
P 1
|
|
1 0.0149000 1.0000000
|
|
D 2
|
|
1 0.105072400 0.70323300
|
|
2 0.037481900 1.00000000
|
|
D 2
|
|
1 0.008940400 0.88875700
|
|
2 0.003522200 1.00000000
|
|
|
|
STRONTIUM
|
|
P 1
|
|
1 0.012354400 1.0000000
|
|
S 3
|
|
1 0.1836000 -1.0751390
|
|
2 0.1252000 0.9470370
|
|
3 0.0396800 0.9342260
|
|
P 3
|
|
1 0.1836000 -0.9555490
|
|
2 0.1252000 0.8564470
|
|
3 0.0396800 0.8715580
|
|
S 1
|
|
1 0.0184000 1.0000000
|
|
P 1
|
|
1 0.0184000 1.0000000
|
|
D 2
|
|
1 0.289688400 1.00000000
|
|
2 0.087840400 -0.39066900
|
|
D 2
|
|
1 0.008778300 0.40078900
|
|
2 0.002574200 1.00000000
|
|
|
|
TIN
|
|
P 1
|
|
1 0.019696200 1.0000000
|
|
S 4
|
|
1 2.6040000 0.0310420
|
|
2 0.7532000 -0.6118590
|
|
3 0.3191000 0.5481630
|
|
4 0.1239000 0.8491500
|
|
P 4
|
|
1 2.6040000 -0.0050530
|
|
2 0.7532000 -0.1801000
|
|
3 0.3191000 0.3700680
|
|
4 0.1239000 0.7813340
|
|
S 1
|
|
1 0.0479800 1.0000000
|
|
P 1
|
|
1 0.0479800 1.0000000
|
|
D 2
|
|
1 0.324102700 0.98733800
|
|
2 0.128962500 1.00000000
|
|
D 2
|
|
1 0.044189400 0.96898300
|
|
2 0.019367200 1.00000000
|
|
|
|
ANTIMONY
|
|
P 1
|
|
1 0.023441400 1.0000000
|
|
S 4
|
|
1 0.9922000 0.6900760
|
|
2 0.8089000 -1.5804950
|
|
3 0.4312000 0.8152480
|
|
4 0.1498000 0.8949940
|
|
P 4
|
|
1 0.9922000 0.1802290
|
|
2 0.8089000 -0.4870930
|
|
3 0.4312000 0.4739360
|
|
4 0.1498000 0.8044140
|
|
S 1
|
|
1 0.0580300 1.0000000
|
|
P 1
|
|
1 0.0580300 1.0000000
|
|
D 2
|
|
1 0.651685200 1.00000000
|
|
2 0.164739000 0.83350300
|
|
D 2
|
|
1 0.082661700 1.00000000
|
|
2 0.026924300 0.45788700
|
|
|
|
TELLURIUM
|
|
P 1
|
|
1 0.029530900 1.0000000
|
|
S 4
|
|
1 2.3640000 0.0871790
|
|
2 0.9769000 -0.7768260
|
|
3 0.4647000 0.5632500
|
|
4 0.1771000 0.9260530
|
|
P 4
|
|
1 2.3640000 -0.0039820
|
|
2 0.9769000 -0.2369000
|
|
3 0.4647000 0.4014670
|
|
4 0.1771000 0.7931790
|
|
S 1
|
|
1 0.0673700 1.0000000
|
|
P 1
|
|
1 0.0673700 1.0000000
|
|
D 2
|
|
1 0.497790100 0.95590600
|
|
2 0.200978300 1.00000000
|
|
D 2
|
|
1 0.039810000 0.89107700
|
|
2 0.027831500 1.00000000
|
|
|
|
IODINE
|
|
P 1
|
|
1 0.024411800 1.0000000
|
|
S 4
|
|
1 2.6250000 0.0736600
|
|
2 1.0140000 -0.8368700
|
|
3 0.5009000 0.6562470
|
|
4 0.2023000 0.9007440
|
|
P 4
|
|
1 2.6250000 -0.0088800
|
|
2 1.0140000 -0.2573510
|
|
3 0.5009000 0.4553680
|
|
4 0.2023000 0.7601070
|
|
S 1
|
|
1 0.0780000 1.0000000
|
|
P 1
|
|
1 0.0780000 1.0000000
|
|
D 2
|
|
1 1.001678300 0.86340000
|
|
2 0.156314700 -1.00000000
|
|
D 2
|
|
1 0.134429700 0.74863200
|
|
2 0.053265500 1.00000000
|
|
|
|
XENON
|
|
P 1
|
|
1 0.032459400 1.0000000
|
|
S 4
|
|
1 1.7390000 0.3490910
|
|
2 1.1690000 -1.1975120
|
|
3 0.5765000 0.7584090
|
|
4 0.2218000 0.8886990
|
|
P 4
|
|
1 1.7390000 -0.0054290
|
|
2 1.1690000 -0.2773420
|
|
3 0.5765000 0.4671890
|
|
4 0.2218000 0.7634560
|
|
S 1
|
|
1 0.0848600 1.0000000
|
|
P 1
|
|
1 0.0848600 1.0000000
|
|
D 2
|
|
1 0.579939900 1.00000000
|
|
2 0.211721400 0.94303500
|
|
D 2
|
|
1 0.100634800 1.00000000
|
|
2 0.038610200 0.73975100
|
|
|
|
CESIUM
|
|
P 1
|
|
1 0.002987700 1.0000000
|
|
S 3
|
|
1 0.1157000 -0.5199940
|
|
2 0.0531700 0.4933610
|
|
3 0.0189700 0.8723120
|
|
P 3
|
|
1 0.1157000 0.6857050
|
|
2 0.0531700 0.6881000
|
|
3 0.0189700 0.8964860
|
|
S 1
|
|
1 0.0077400 1.0000000
|
|
P 1
|
|
1 0.0077400 1.0000000
|
|
D 2
|
|
1 0.055923800 0.31636400
|
|
2 0.017645600 1.00000000
|
|
D 2
|
|
1 0.007175400 0.79497700
|
|
2 0.003240700 1.00000000
|
|
|
|
BARIUM
|
|
P 1
|
|
1 0.040933500 1.0000000
|
|
S 3
|
|
1 0.1266000 -1.5602870
|
|
2 0.0943300 1.4825380
|
|
3 0.0302000 0.8789170
|
|
P 3
|
|
1 0.1266000 -0.6866370
|
|
2 0.0943300 0.8073460
|
|
3 0.0302000 0.8224360
|
|
S 1
|
|
1 0.0153100 1.0000000
|
|
P 1
|
|
1 0.0153100 1.0000000
|
|
D 2
|
|
1 0.293780000 0.99008700
|
|
2 0.126759900 1.00000000
|
|
D 2
|
|
1 0.014113100 1.00000000
|
|
2 0.008804400 0.96746500
|
|
|
|
LEAD
|
|
P 1
|
|
1 0.015897300 1.0000000
|
|
S 4
|
|
1 1.5340000 0.2256520
|
|
2 0.9923000 -0.6589980
|
|
3 0.2241000 0.7662140
|
|
4 0.0966400 0.5009340
|
|
P 4
|
|
1 1.5340000 0.0282570
|
|
2 0.9923000 -0.1406590
|
|
3 0.2241000 0.4281320
|
|
4 0.0966400 0.6634220
|
|
S 1
|
|
1 0.0390000 1.0000000
|
|
P 1
|
|
1 0.0390000 1.0000000
|
|
D 2
|
|
1 0.257870400 0.96430900
|
|
2 0.117080000 1.00000000
|
|
D 2
|
|
1 0.022164500 0.88877200
|
|
2 0.015926100 1.00000000
|
|
|
|
BISMUTH
|
|
P 1
|
|
1 0.018973100 1.0000000
|
|
S 4
|
|
1 1.7460000 0.1623270
|
|
2 0.9925000 -0.6538540
|
|
3 0.2642000 0.8013500
|
|
4 0.1135000 0.5168610
|
|
P 4
|
|
1 1.7460000 0.0160870
|
|
2 0.9925000 -0.1582840
|
|
3 0.2642000 0.4609320
|
|
4 0.1135000 0.6497700
|
|
S 1
|
|
1 0.0464200 1.0000000
|
|
P 1
|
|
1 0.0464200 1.0000000
|
|
D 2
|
|
1 0.243901700 0.17663200
|
|
2 0.108616900 1.00000000
|
|
D 2
|
|
1 0.050647400 1.00000000
|
|
2 0.021129200 0.03059600
|
|
|
|
POLONIUM
|
|
P 1
|
|
1 0.034300200 1.0000000
|
|
S 4
|
|
1 1.8970000 0.1326900
|
|
2 1.0000000 -0.6815460
|
|
3 0.3107000 0.8401790
|
|
4 0.1273000 0.5369420
|
|
P 4
|
|
1 1.8970000 0.0067960
|
|
2 1.0000000 -0.1761420
|
|
3 0.3107000 0.4900920
|
|
4 0.1273000 0.6457590
|
|
S 1
|
|
1 0.0510000 1.0000000
|
|
P 1
|
|
1 0.0510000 1.0000000
|
|
D 2
|
|
1 0.285921800 0.95590600
|
|
2 0.169091900 0.99852500
|
|
D 2
|
|
1 0.115158800 0.97241900
|
|
2 0.016606500 1.00000000
|
|
|
|
ASTATINE
|
|
P 1
|
|
1 0.022411400 1.0000000
|
|
S 4
|
|
1 2.6760000 0.0689730
|
|
2 0.9805000 -0.7186680
|
|
3 0.3598000 0.9171230
|
|
4 0.1483000 0.5467490
|
|
P 4
|
|
1 2.6760000 -0.0026520
|
|
2 0.9805000 -0.1949710
|
|
3 0.3598000 0.5061720
|
|
4 0.1483000 0.6531710
|
|
S 1
|
|
1 0.0588700 1.0000000
|
|
P 1
|
|
1 0.0588700 1.0000000
|
|
D 2
|
|
1 0.342111800 0.86340000
|
|
2 0.122560700 1.00000000
|
|
D 2
|
|
1 0.069715500 1.00000000
|
|
2 0.027860100 0.85931700
|
|
|
|
RADON
|
|
P 1
|
|
1 0.025004800 1.0000000
|
|
S 4
|
|
1 2.4890000 0.0828200
|
|
2 1.0130000 -0.8032000
|
|
3 0.4072000 0.9830730
|
|
4 0.1646000 0.5530510
|
|
P 4
|
|
1 2.4890000 0.0047270
|
|
2 1.0130000 -0.2311800
|
|
3 0.4072000 0.5413540
|
|
4 0.1646000 0.6477450
|
|
S 1
|
|
1 0.0650000 1.0000000
|
|
P 1
|
|
1 0.0650000 1.0000000
|
|
D 2
|
|
1 1.198945500 1.00000000
|
|
2 0.344111900 0.65817900
|
|
D 2
|
|
1 0.119848800 1.00000000
|
|
2 0.047685800 0.74112900
|
|
|
|
|