mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
956 lines
33 KiB
Plaintext
956 lines
33 KiB
Plaintext
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HYDROGEN
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S 4
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1 0.754226E+02 0.406941E-02
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2 0.113499E+02 0.322324E-01
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3 0.259926E+01 0.150651E+00
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4 0.735130E+00 0.500000E+00
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S 1
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1 0.231669E+00 1.0000000
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S 1
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1 0.741474E-01 1.0000000
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S 1
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1 0.223340E-01 1.0000000
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P 2
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1 0.960000E+01 0.181540E-01
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2 0.160000E+01 0.500000E+00
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P 1
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1 0.450000E+00 1.0000000
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P 1
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1 0.670010E-01 1.0000000
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D 1
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1 0.125000E+01 1.0000000
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D 1
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1 0.893340E-01 1.0000000
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HELIUM
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S 4
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1 0.221770E+03 0.495966E-02
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2 0.333745E+02 0.376144E-01
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3 0.761142E+01 0.173411E+00
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4 0.210890E+01 0.500000E+00
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S 1
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1 0.628777E+00 1.0000000
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S 1
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1 0.184688E+00 1.0000000
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S 1
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1 0.512300E-01 1.0000000
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P 2
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1 0.144000E+02 0.333690E-01
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2 0.240000E+01 0.500000E+00
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P 1
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1 0.680000E+00 1.0000000
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P 1
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1 0.153700E+00 1.0000000
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D 1
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1 0.180000E+01 1.0000000
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D 1
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1 0.204900E+00 1.0000000
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LITHIUM
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S 7
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1 0.150248E+04 0.901357E-03
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2 0.225509E+03 0.691064E-02
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3 0.513747E+02 0.353577E-01
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4 0.145466E+02 0.128246E+00
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5 0.466451E+01 0.341816E+00
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6 0.160082E+01 0.500000E+00
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7 0.552624E+00 0.317712E+00
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S 7
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1 0.225509E+03 0.541931E-04
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2 0.513747E+02 -0.237791E-03
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3 0.145466E+02 0.521624E-03
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4 0.466451E+01 -0.148187E-01
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5 0.160082E+01 -0.231905E-01
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6 0.552624E+00 -0.160225E+00
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7 0.103657E+00 0.500000E+00
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S 1
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1 0.474424E-01 1.0000000
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S 1
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1 0.197901E-01 1.0000000
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S 1
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1 0.762000E-02 1.0000000
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P 3
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1 0.344500E+02 0.469969E-02
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2 0.530000E+01 0.561545E-01
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3 0.115000E+01 0.500000E+00
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P 1
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1 0.290000E+00 1.0000000
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P 1
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1 0.900000E-01 1.0000000
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P 1
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1 0.228600E-01 1.0000000
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D 1
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1 0.260000E+00 1.0000000
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D 1
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1 0.304800E-01 1.0000000
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BERYLLIUM
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S 7
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1 0.306728E+04 0.752690E-03
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2 0.460236E+03 0.574493E-02
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3 0.104801E+03 0.298212E-01
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4 0.296575E+02 0.109807E+00
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5 0.953653E+01 0.308887E+00
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6 0.331058E+01 0.500000E+00
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7 0.118043E+01 0.338212E+00
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S 7
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1 0.460236E+03 0.279935E-04
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2 0.104801E+03 -0.211426E-03
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3 0.296575E+02 -0.664327E-03
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4 0.953653E+01 -0.186001E-01
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5 0.331058E+01 -0.548039E-01
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6 0.118043E+01 -0.205404E+00
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7 0.268707E+00 0.500000E+00
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S 1
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1 0.117739E+00 1.0000000
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S 1
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1 0.446849E-01 1.0000000
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S 1
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1 0.157600E-01 1.0000000
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P 3
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1 0.535600E+02 0.476797E-02
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2 0.824000E+01 0.792703E-01
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3 0.179000E+01 0.500000E+00
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P 1
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1 0.450000E+00 1.0000000
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P 1
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1 0.140000E+00 1.0000000
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P 1
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1 0.472800E-01 1.0000000
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D 1
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1 0.390000E+00 1.0000000
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D 1
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1 0.630400E-01 1.0000000
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BORON
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S 7
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1 0.522044E+04 0.674977E-03
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2 0.783187E+03 0.516589E-02
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3 0.178312E+03 0.268123E-01
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4 0.504687E+02 0.100588E+00
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5 0.162854E+02 0.287163E+00
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6 0.568847E+01 0.500000E+00
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7 0.204949E+01 0.356843E+00
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S 7
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1 0.783187E+03 0.242725E-04
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2 0.178312E+03 -0.210222E-03
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3 0.504687E+02 -0.825682E-03
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4 0.162854E+02 -0.201183E-01
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5 0.568847E+01 -0.644182E-01
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6 0.204949E+01 -0.230294E+00
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7 0.514726E+00 0.500000E+00
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S 1
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1 0.215561E+00 1.0000000
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S 1
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1 0.774565E-01 1.0000000
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S 1
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1 0.259700E-01 1.0000000
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P 4
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1 0.141765E+03 0.101585E-02
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2 0.218100E+02 0.214222E-01
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3 0.489298E+01 0.143108E+00
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4 0.139763E+01 0.500000E+00
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P 1
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1 0.477473E+00 1.0000000
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P 1
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1 0.164193E+00 1.0000000
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P 1
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1 0.540038E-01 1.0000000
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P 1
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1 0.166700E-01 1.0000000
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D 1
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1 0.105000E+01 1.0000000
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D 1
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1 0.350000E+00 1.0000000
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D 1
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1 0.500100E-01 1.0000000
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F 1
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1 0.870000E+00 1.0000000
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F 1
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1 0.666800E-01 1.0000000
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CARBON
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S 7
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1 0.785710E+04 0.642223E-03
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2 0.117865E+04 0.493018E-02
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3 0.268325E+03 0.255246E-01
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4 0.759483E+02 0.969662E-01
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5 0.245586E+02 0.278279E+00
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6 0.862118E+01 0.500000E+00
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7 0.312784E+01 0.369563E+00
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S 7
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1 0.117865E+04 0.220880E-04
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2 0.268325E+03 -0.202720E-03
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3 0.759483E+02 -0.889512E-03
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4 0.245586E+02 -0.199457E-01
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5 0.862118E+01 -0.690043E-01
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6 0.312784E+01 -0.230090E+00
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7 0.822020E+00 0.500000E+00
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S 1
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1 0.330170E+00 1.0000000
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S 1
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1 0.114628E+00 1.0000000
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S 1
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1 0.372170E-01 1.0000000
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P 4
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1 0.219536E+03 0.971271E-03
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2 0.337748E+02 0.202494E-01
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3 0.767659E+01 0.138773E+00
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4 0.223567E+01 0.500000E+00
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P 1
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1 0.764466E+00 1.0000000
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P 1
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1 0.262325E+00 1.0000000
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P 1
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1 0.846377E-01 1.0000000
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P 1
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1 0.264490E-01 1.0000000
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D 1
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1 0.140000E+01 1.0000000
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D 1
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1 0.450000E+00 1.0000000
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D 1
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1 0.793480E-01 1.0000000
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F 1
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1 0.950000E+00 1.0000000
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F 1
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1 0.105800E+00 1.0000000
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NITROGEN
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S 7
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1 0.111014E+05 0.618632E-03
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2 0.166525E+04 0.475787E-02
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3 0.379083E+03 0.246049E-01
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4 0.107300E+03 0.942768E-01
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5 0.347472E+02 0.272580E+00
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6 0.122494E+02 0.500000E+00
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7 0.447434E+01 0.387367E+00
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S 7
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1 0.166525E+04 0.224875E-04
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2 0.379083E+03 -0.213811E-03
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3 0.107300E+03 -0.102034E-02
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4 0.347472E+02 -0.213431E-01
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5 0.122494E+02 -0.791865E-01
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6 0.447434E+01 -0.251876E+00
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7 0.124037E+01 0.500000E+00
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S 1
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1 0.487426E+00 1.0000000
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S 1
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1 0.164842E+00 1.0000000
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S 1
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1 0.521650E-01 1.0000000
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P 4
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1 0.311572E+03 0.950298E-03
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2 0.479342E+02 0.195715E-01
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3 0.109994E+02 0.135528E+00
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4 0.324724E+01 0.500000E+00
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P 1
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1 0.111138E+01 1.0000000
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P 1
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1 0.379881E+00 1.0000000
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P 1
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1 0.120678E+00 1.0000000
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P 1
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1 0.360230E-01 1.0000000
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D 1
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1 0.180000E+01 1.0000000
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D 1
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1 0.550000E+00 1.0000000
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D 1
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1 0.108070E+00 1.0000000
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F 1
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1 0.102000E+01 1.0000000
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F 1
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1 0.144090E+00 1.0000000
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OXYGEN
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S 7
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1 0.147824E+05 0.607282E-03
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2 0.221733E+04 0.467273E-02
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3 0.504741E+03 0.241672E-01
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4 0.142873E+03 0.929122E-01
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5 0.463005E+02 0.270386E+00
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6 0.163373E+02 0.500000E+00
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7 0.598281E+01 0.392630E+00
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S 7
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1 0.221733E+04 0.904080E-05
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2 0.504741E+03 -0.170992E-03
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3 0.142873E+03 -0.136132E-02
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4 0.463005E+02 -0.192022E-01
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5 0.163373E+02 -0.817923E-01
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6 0.598281E+01 -0.233115E+00
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7 0.167180E+01 0.500000E+00
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S 1
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1 0.646621E+00 1.0000000
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S 1
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1 0.216687E+00 1.0000000
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S 1
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1 0.681410E-01 1.0000000
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P 4
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1 0.392755E+03 0.983308E-03
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2 0.604239E+02 0.199046E-01
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3 0.139351E+02 0.137896E+00
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4 0.415313E+01 0.500000E+00
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P 1
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1 0.141579E+01 1.0000000
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P 1
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1 0.475491E+00 1.0000000
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P 1
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1 0.145292E+00 1.0000000
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P 1
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1 0.418710E-01 1.0000000
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D 1
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1 0.220000E+01 1.0000000
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D 1
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1 0.650000E+00 1.0000000
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D 1
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1 0.125610E+00 1.0000000
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F 1
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1 0.110000E+01 1.0000000
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F 1
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1 0.167480E+00 1.0000000
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FLUORINE
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S 7
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1 0.191270E+05 0.595016E-03
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2 0.286889E+04 0.457972E-02
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3 0.653038E+03 0.236979E-01
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4 0.184852E+03 0.913931E-01
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5 0.599488E+02 0.267821E+00
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6 0.211900E+02 0.500000E+00
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7 0.778456E+01 0.403853E+00
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S 6
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1 0.653038E+03 -0.152102E-03
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2 0.184852E+03 -0.168434E-02
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3 0.599488E+02 -0.189190E-01
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4 0.211900E+02 -0.892036E-01
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5 0.778456E+01 -0.238934E+00
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6 0.223052E+01 0.500000E+00
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S 1
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1 0.854087E+00 1.0000000
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S 1
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1 0.283365E+00 1.0000000
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S 1
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1 0.882760E-01 1.0000000
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P 4
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1 0.504656E+03 0.985024E-03
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2 0.776394E+02 0.197639E-01
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3 0.179653E+02 0.138615E+00
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4 0.540046E+01 0.500000E+00
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P 1
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||
|
|
1 0.184226E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.615322E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.184888E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.523760E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.280000E+01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.800000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.157130E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.120000E+01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.209510E+00 1.0000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 7
|
||
|
|
1 0.238796E+05 0.590019E-03
|
||
|
|
2 0.358170E+04 0.454220E-02
|
||
|
|
3 0.815274E+03 0.235077E-01
|
||
|
|
4 0.230775E+03 0.908294E-01
|
||
|
|
5 0.748837E+02 0.267163E+00
|
||
|
|
6 0.265176E+02 0.500000E+00
|
||
|
|
7 0.976916E+01 0.409662E+00
|
||
|
|
S 7
|
||
|
|
1 0.358170E+04 -0.744150E-05
|
||
|
|
2 0.815274E+03 -0.132273E-03
|
||
|
|
3 0.230775E+03 -0.194768E-02
|
||
|
|
4 0.748837E+02 -0.182530E-01
|
||
|
|
5 0.265176E+02 -0.937715E-01
|
||
|
|
6 0.976916E+01 -0.234896E+00
|
||
|
|
7 0.283050E+01 0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.107398E+01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.354000E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.109500E+00 1.0000000
|
||
|
|
P 4
|
||
|
|
1 0.631190E+03 0.984246E-03
|
||
|
|
2 0.971062E+02 0.195960E-01
|
||
|
|
3 0.225433E+02 0.138509E+00
|
||
|
|
4 0.681727E+01 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.232630E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.774247E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.230256E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.646200E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.300000E+01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.850000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.193900E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.130000E+01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.258500E+00 1.0000000
|
||
|
|
|
||
|
|
SODIUM
|
||
|
|
S 9
|
||
|
|
1 0.644739E+05 0.230178E-03
|
||
|
|
2 0.966748E+04 0.179207E-02
|
||
|
|
3 0.220077E+04 0.927443E-02
|
||
|
|
4 0.623256E+03 0.381707E-01
|
||
|
|
5 0.203120E+03 0.123693E+00
|
||
|
|
6 0.729438E+02 0.314243E+00
|
||
|
|
7 0.280255E+02 0.500000E+00
|
||
|
|
8 0.110550E+02 0.358015E+00
|
||
|
|
9 0.354896E+01 0.480044E-01
|
||
|
|
S 9
|
||
|
|
1 0.966748E+04 -0.309780E-05
|
||
|
|
2 0.220077E+04 0.176885E-04
|
||
|
|
3 0.623256E+03 0.281267E-04
|
||
|
|
4 0.203120E+03 0.166608E-02
|
||
|
|
5 0.729438E+02 0.894300E-02
|
||
|
|
6 0.280255E+02 0.457422E-01
|
||
|
|
7 0.110550E+02 0.815451E-01
|
||
|
|
8 0.354896E+01 -0.171736E+00
|
||
|
|
9 0.140816E+01 -0.500000E+00
|
||
|
|
S 9
|
||
|
|
1 0.220077E+04 0.685030E-05
|
||
|
|
2 0.623256E+03 0.861772E-04
|
||
|
|
3 0.203120E+03 0.953744E-03
|
||
|
|
4 0.729438E+02 0.702381E-02
|
||
|
|
5 0.280255E+02 0.288650E-01
|
||
|
|
6 0.110550E+02 0.648471E-01
|
||
|
|
7 0.354896E+01 -0.153152E+00
|
||
|
|
8 0.140816E+01 -0.436417E+00
|
||
|
|
9 0.511479E+00 -0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.695344E-01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.251195E-01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.846300E-02 1.0000000
|
||
|
|
P 5
|
||
|
|
1 0.149843E+04 0.279891E-03
|
||
|
|
2 0.230527E+03 0.523172E-02
|
||
|
|
3 0.542009E+02 0.446012E-01
|
||
|
|
4 0.174015E+02 0.174601E+00
|
||
|
|
5 0.631522E+01 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.240844E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.902490E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.314501E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.121000E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.390000E-01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.130000E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.240000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.338500E-01 1.0000000
|
||
|
|
|
||
|
|
MAGNESIUM
|
||
|
|
S 9
|
||
|
|
1 0.810166E+05 0.217832E-03
|
||
|
|
2 0.121433E+05 0.169620E-02
|
||
|
|
3 0.276375E+04 0.879091E-02
|
||
|
|
4 0.782577E+03 0.362272E-01
|
||
|
|
5 0.255029E+03 0.118319E+00
|
||
|
|
6 0.916225E+02 0.304244E+00
|
||
|
|
7 0.352449E+02 0.500000E+00
|
||
|
|
8 0.139598E+02 0.379867E+00
|
||
|
|
9 0.474215E+01 0.588890E-01
|
||
|
|
S 9
|
||
|
|
1 0.121433E+05 -0.217030E-05
|
||
|
|
2 0.276375E+04 0.155207E-04
|
||
|
|
3 0.782577E+03 0.591224E-04
|
||
|
|
4 0.255029E+03 0.161497E-02
|
||
|
|
5 0.916225E+02 0.962052E-02
|
||
|
|
6 0.352449E+02 0.474339E-01
|
||
|
|
7 0.139598E+02 0.939937E-01
|
||
|
|
8 0.474215E+01 -0.141704E+00
|
||
|
|
9 0.192836E+01 -0.500000E+00
|
||
|
|
S 9
|
||
|
|
1 0.276375E+04 0.664740E-05
|
||
|
|
2 0.782577E+03 0.839931E-04
|
||
|
|
3 0.255029E+03 0.936362E-03
|
||
|
|
4 0.916225E+02 0.695952E-02
|
||
|
|
5 0.352449E+02 0.297588E-01
|
||
|
|
6 0.139598E+02 0.701892E-01
|
||
|
|
7 0.474215E+01 -0.121068E+00
|
||
|
|
8 0.192836E+01 -0.471298E+00
|
||
|
|
9 0.724242E+00 -0.500000E+00
|
||
|
|
S 1
|
||
|
|
1 0.123530E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.430322E-01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.140100E-01 1.0000000
|
||
|
|
P 5
|
||
|
|
1 0.200883E+04 0.257503E-03
|
||
|
|
2 0.309051E+03 0.482067E-02
|
||
|
|
3 0.728942E+02 0.415711E-01
|
||
|
|
4 0.234937E+02 0.170318E+00
|
||
|
|
5 0.856186E+01 0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.330675E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.126937E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.461062E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.177000E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.570000E-01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.190000E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.300000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.560500E-01 1.0000000
|
||
|
|
|
||
|
|
ALUMINUM
|
||
|
|
S 9
|
||
|
|
1 0.997406E+05 0.208021E-03
|
||
|
|
2 0.149488E+05 0.161928E-02
|
||
|
|
3 0.340254E+04 0.840014E-02
|
||
|
|
4 0.963526E+03 0.346440E-01
|
||
|
|
5 0.314045E+03 0.113877E+00
|
||
|
|
6 0.112883E+03 0.295876E+00
|
||
|
|
7 0.434736E+02 0.500000E+00
|
||
|
|
8 0.172917E+02 0.399983E+00
|
||
|
|
9 0.616220E+01 0.697180E-01
|
||
|
|
S 9
|
||
|
|
1 0.149488E+05 -0.181490E-05
|
||
|
|
2 0.340254E+04 0.141366E-04
|
||
|
|
3 0.963526E+03 0.645715E-04
|
||
|
|
4 0.314045E+03 0.152778E-02
|
||
|
|
5 0.112883E+03 0.941284E-02
|
||
|
|
6 0.434736E+02 0.470079E-01
|
||
|
|
7 0.172917E+02 0.983329E-01
|
||
|
|
8 0.616220E+01 -0.106044E+00
|
||
|
|
9 0.252257E+01 -0.500000E+00
|
||
|
|
S 9
|
||
|
|
1 0.340254E+04 0.712620E-05
|
||
|
|
2 0.963526E+03 0.901101E-04
|
||
|
|
3 0.314045E+03 0.101070E-02
|
||
|
|
4 0.112883E+03 0.755483E-02
|
||
|
|
5 0.434736E+02 0.333111E-01
|
||
|
|
6 0.172917E+02 0.809502E-01
|
||
|
|
7 0.616220E+01 -0.101393E+00
|
||
|
|
8 0.252257E+01 -0.500000E+00
|
||
|
|
9 0.968742E+00 -0.447602E+00
|
||
|
|
S 1
|
||
|
|
1 0.192507E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.678131E-01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.223100E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.376812E+04 -0.195405E-04
|
||
|
|
2 0.579711E+03 0.317316E-03
|
||
|
|
3 0.137542E+03 -0.188309E-02
|
||
|
|
4 0.440670E+02 0.208458E-01
|
||
|
|
5 0.161481E+02 0.106091E-01
|
||
|
|
6 0.648883E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.579711E+03 -0.555188E-03
|
||
|
|
2 0.137542E+03 -0.114134E-02
|
||
|
|
3 0.440670E+02 -0.299171E-01
|
||
|
|
4 0.161481E+02 -0.500559E-01
|
||
|
|
5 0.648883E+01 -0.500000E+00
|
||
|
|
6 0.266323E+01 -0.123451E+00
|
||
|
|
P 1
|
||
|
|
1 0.107925E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.397715E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.134753E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.421854E-01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.124300E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.147000E+01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.330000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.372900E-01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.480000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.497200E-01 1.0000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 9
|
||
|
|
1 0.120036E+06 0.201079E-03
|
||
|
|
2 0.179906E+05 0.156484E-02
|
||
|
|
3 0.409483E+04 0.812463E-02
|
||
|
|
4 0.115961E+04 0.335240E-01
|
||
|
|
5 0.378002E+03 0.110731E+00
|
||
|
|
6 0.135934E+03 0.289892E+00
|
||
|
|
7 0.524107E+02 0.500000E+00
|
||
|
|
8 0.209268E+02 0.415712E+00
|
||
|
|
9 0.771301E+01 0.792337E-01
|
||
|
|
S 9
|
||
|
|
1 0.179906E+05 -0.156040E-05
|
||
|
|
2 0.409483E+04 0.132890E-04
|
||
|
|
3 0.115961E+04 0.699323E-04
|
||
|
|
4 0.378002E+03 0.148302E-02
|
||
|
|
5 0.135934E+03 0.938236E-02
|
||
|
|
6 0.524107E+02 0.472549E-01
|
||
|
|
7 0.209268E+02 0.102703E+00
|
||
|
|
8 0.771301E+01 -0.842933E-01
|
||
|
|
9 0.316043E+01 -0.500000E+00
|
||
|
|
S 9
|
||
|
|
1 0.409483E+04 0.705100E-05
|
||
|
|
2 0.115961E+04 0.892464E-04
|
||
|
|
3 0.378002E+03 0.100618E-02
|
||
|
|
4 0.135934E+03 0.754783E-02
|
||
|
|
5 0.524107E+02 0.341019E-01
|
||
|
|
6 0.209268E+02 0.846792E-01
|
||
|
|
7 0.771301E+01 -0.820800E-01
|
||
|
|
8 0.316043E+01 -0.500000E+00
|
||
|
|
9 0.123483E+01 -0.404420E+00
|
||
|
|
S 1
|
||
|
|
1 0.267752E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.940670E-01 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.308780E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.440132E+04 -0.779286E-04
|
||
|
|
2 0.677127E+03 -0.855123E-03
|
||
|
|
3 0.160671E+03 -0.112309E-01
|
||
|
|
4 0.515846E+02 -0.224553E-01
|
||
|
|
5 0.189478E+02 -0.693974E-01
|
||
|
|
6 0.761629E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.677127E+03 -0.317915E-03
|
||
|
|
2 0.160671E+03 -0.100461E-02
|
||
|
|
3 0.515846E+02 -0.215075E-01
|
||
|
|
4 0.189478E+02 -0.711949E-01
|
||
|
|
5 0.761629E+01 -0.500000E+00
|
||
|
|
6 0.313171E+01 -0.314224E+00
|
||
|
|
P 1
|
||
|
|
1 0.127035E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.433319E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.160882E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.548828E-01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.175270E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.168000E+01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.380000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.525800E-01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.540000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.701070E-01 1.0000000
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 9
|
||
|
|
1 0.145684E+06 0.191444E-03
|
||
|
|
2 0.218357E+05 0.148940E-02
|
||
|
|
3 0.496987E+04 0.774149E-02
|
||
|
|
4 0.140734E+04 0.319786E-01
|
||
|
|
5 0.458776E+03 0.106314E+00
|
||
|
|
6 0.165076E+03 0.281316E+00
|
||
|
|
7 0.637443E+02 0.500000E+00
|
||
|
|
8 0.255982E+02 0.439493E+00
|
||
|
|
9 0.993071E+01 0.963156E-01
|
||
|
|
S 9
|
||
|
|
1 0.218357E+05 0.111870E-05
|
||
|
|
2 0.496987E+04 -0.116112E-04
|
||
|
|
3 0.140734E+04 -0.769199E-04
|
||
|
|
4 0.458776E+03 -0.137039E-02
|
||
|
|
5 0.165076E+03 -0.910981E-02
|
||
|
|
6 0.637443E+02 -0.458545E-01
|
||
|
|
7 0.255982E+02 -0.107244E+00
|
||
|
|
8 0.993071E+01 0.535411E-01
|
||
|
|
9 0.396858E+01 0.500000E+00
|
||
|
|
S 9
|
||
|
|
1 0.496987E+04 -0.701610E-05
|
||
|
|
2 0.140734E+04 -0.891459E-04
|
||
|
|
3 0.458776E+03 -0.100858E-02
|
||
|
|
4 0.165076E+03 -0.763517E-02
|
||
|
|
5 0.637443E+02 -0.354022E-01
|
||
|
|
6 0.255982E+02 -0.914472E-01
|
||
|
|
7 0.993071E+01 0.544950E-01
|
||
|
|
8 0.396858E+01 0.500000E+00
|
||
|
|
9 0.155647E+01 0.329157E+00
|
||
|
|
S 1
|
||
|
|
1 0.354039E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.123939E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.405480E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.537048E+04 -0.111868E-03
|
||
|
|
2 0.826228E+03 -0.154193E-02
|
||
|
|
3 0.196023E+03 -0.168501E-01
|
||
|
|
4 0.629511E+02 -0.496087E-01
|
||
|
|
5 0.232219E+02 -0.129538E+00
|
||
|
|
6 0.938850E+01 0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.826228E+03 -0.241791E-03
|
||
|
|
2 0.196023E+03 -0.927218E-03
|
||
|
|
3 0.629511E+02 -0.185004E-01
|
||
|
|
4 0.232219E+02 -0.743580E-01
|
||
|
|
5 0.938850E+01 -0.500000E+00
|
||
|
|
6 0.389968E+01 -0.392576E+00
|
||
|
|
P 1
|
||
|
|
1 0.160483E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.560532E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.211746E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.734856E-01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.238480E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.189000E+01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.430000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.715430E-01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.600000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.953900E-01 1.0000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 9
|
||
|
|
1 0.172031E+06 0.185619E-03
|
||
|
|
2 0.257828E+05 0.144386E-02
|
||
|
|
3 0.586816E+04 0.751032E-02
|
||
|
|
4 0.166173E+04 0.310398E-01
|
||
|
|
5 0.541749E+03 0.103632E+00
|
||
|
|
6 0.195015E+03 0.276107E+00
|
||
|
|
7 0.753959E+02 0.500000E+00
|
||
|
|
8 0.304065E+02 0.455450E+00
|
||
|
|
9 0.121210E+02 0.109368E+00
|
||
|
|
S 8
|
||
|
|
1 0.586816E+04 -0.106481E-04
|
||
|
|
2 0.166173E+04 -0.826710E-04
|
||
|
|
3 0.541749E+03 -0.131404E-02
|
||
|
|
4 0.195015E+03 -0.903122E-02
|
||
|
|
5 0.753959E+02 -0.454547E-01
|
||
|
|
6 0.304065E+02 -0.110873E+00
|
||
|
|
7 0.121210E+02 0.376122E-01
|
||
|
|
8 0.477769E+01 0.500000E+00
|
||
|
|
S 9
|
||
|
|
1 0.586816E+04 -0.706280E-05
|
||
|
|
2 0.166173E+04 -0.898458E-04
|
||
|
|
3 0.541749E+03 -0.102052E-02
|
||
|
|
4 0.195015E+03 -0.775326E-02
|
||
|
|
5 0.753959E+02 -0.366534E-01
|
||
|
|
6 0.304065E+02 -0.965131E-01
|
||
|
|
7 0.121210E+02 0.394512E-01
|
||
|
|
8 0.477769E+01 0.500000E+00
|
||
|
|
9 0.189064E+01 0.273580E+00
|
||
|
|
S 1
|
||
|
|
1 0.446857E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.156208E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.510370E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.629281E+04 0.182965E-03
|
||
|
|
2 0.968124E+03 0.290294E-02
|
||
|
|
3 0.229696E+03 0.285030E-01
|
||
|
|
4 0.738332E+02 0.100709E+00
|
||
|
|
5 0.273117E+02 0.252699E+00
|
||
|
|
6 0.110740E+02 -0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.968124E+03 -0.177108E-03
|
||
|
|
2 0.229696E+03 -0.855858E-03
|
||
|
|
3 0.738332E+02 -0.164472E-01
|
||
|
|
4 0.273117E+02 -0.781210E-01
|
||
|
|
5 0.110740E+02 -0.500000E+00
|
||
|
|
6 0.463067E+01 -0.472645E+00
|
||
|
|
P 1
|
||
|
|
1 0.192993E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.687828E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.256627E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.872507E-01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.277760E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.210000E+01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.480000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.833270E-01 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.660000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.111100E+00 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 9
|
||
|
|
1 0.201154E+06 0.180460E-03
|
||
|
|
2 0.301463E+05 0.140353E-02
|
||
|
|
3 0.686097E+04 0.730591E-02
|
||
|
|
4 0.194281E+04 0.302110E-01
|
||
|
|
5 0.633417E+03 0.101252E+00
|
||
|
|
6 0.228102E+03 0.271457E+00
|
||
|
|
7 0.882880E+02 0.500000E+00
|
||
|
|
8 0.357500E+02 0.470550E+00
|
||
|
|
9 0.145706E+02 0.123127E+00
|
||
|
|
S 8
|
||
|
|
1 0.686097E+04 0.941350E-05
|
||
|
|
2 0.194281E+04 0.939655E-04
|
||
|
|
3 0.633417E+03 0.125637E-02
|
||
|
|
4 0.228102E+03 0.909668E-02
|
||
|
|
5 0.882880E+02 0.450903E-01
|
||
|
|
6 0.357500E+02 0.115554E+00
|
||
|
|
7 0.145706E+02 -0.257069E-01
|
||
|
|
8 0.565799E+01 -0.500000E+00
|
||
|
|
S 9
|
||
|
|
1 0.686097E+04 0.741280E-05
|
||
|
|
2 0.194281E+04 0.944689E-04
|
||
|
|
3 0.633417E+03 0.107671E-02
|
||
|
|
4 0.228102E+03 0.820189E-02
|
||
|
|
5 0.882880E+02 0.394185E-01
|
||
|
|
6 0.357500E+02 0.105145E+00
|
||
|
|
7 0.145706E+02 -0.268453E-01
|
||
|
|
8 0.565799E+01 -0.500000E+00
|
||
|
|
9 0.225543E+01 -0.173770E+00
|
||
|
|
S 1
|
||
|
|
1 0.549472E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.191260E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.622410E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.734431E+04 0.260986E-03
|
||
|
|
2 0.112989E+04 0.441423E-02
|
||
|
|
3 0.268065E+03 0.414276E-01
|
||
|
|
4 0.862217E+02 0.158496E+00
|
||
|
|
5 0.319790E+02 0.394734E+00
|
||
|
|
6 0.130083E+02 -0.500000E+00
|
||
|
|
P 6
|
||
|
|
1 0.112989E+04 -0.129607E-03
|
||
|
|
2 0.268065E+03 -0.763201E-03
|
||
|
|
3 0.862217E+02 -0.143060E-01
|
||
|
|
4 0.319790E+02 -0.758995E-01
|
||
|
|
5 0.130083E+02 -0.475811E+00
|
||
|
|
6 0.547663E+01 -0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.230897E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.846008E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.316591E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.107157E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.339700E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.231000E+01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.520000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.101910E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.720000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.135880E+00 1.0000000
|
||
|
|
|
||
|
|
ARGON
|
||
|
|
S 9
|
||
|
|
1 0.232509E+06 0.176253E-03
|
||
|
|
2 0.348444E+05 0.137058E-02
|
||
|
|
3 0.793034E+04 0.713824E-02
|
||
|
|
4 0.224569E+04 0.295287E-01
|
||
|
|
5 0.732218E+03 0.992843E-01
|
||
|
|
6 0.263770E+03 0.267608E+00
|
||
|
|
7 0.102195E+03 0.500000E+00
|
||
|
|
8 0.415255E+02 0.483815E+00
|
||
|
|
9 0.172018E+02 0.136182E+00
|
||
|
|
S 8
|
||
|
|
1 0.793034E+04 0.807240E-05
|
||
|
|
2 0.224569E+04 0.109914E-03
|
||
|
|
3 0.732218E+03 0.120473E-02
|
||
|
|
4 0.263770E+03 0.931026E-02
|
||
|
|
5 0.102195E+03 0.449257E-01
|
||
|
|
6 0.415255E+02 0.121198E+00
|
||
|
|
7 0.172018E+02 -0.176850E-01
|
||
|
|
8 0.659673E+01 -0.500000E+00
|
||
|
|
S 9
|
||
|
|
1 0.793034E+04 0.885250E-05
|
||
|
|
2 0.224569E+04 0.112359E-03
|
||
|
|
3 0.732218E+03 0.128596E-02
|
||
|
|
4 0.263770E+03 0.979058E-02
|
||
|
|
5 0.102195E+03 0.476512E-01
|
||
|
|
6 0.415255E+02 0.126905E+00
|
||
|
|
7 0.172018E+02 -0.173836E-01
|
||
|
|
8 0.659673E+01 -0.500000E+00
|
||
|
|
9 0.264773E+01 0.817056E-01
|
||
|
|
S 1
|
||
|
|
1 0.661927E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.229008E+00 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.741100E-01 1.0000000
|
||
|
|
P 6
|
||
|
|
1 0.843481E+04 0.312243E-03
|
||
|
|
2 0.129766E+04 0.564509E-02
|
||
|
|
3 0.307863E+03 0.503859E-01
|
||
|
|
4 0.990961E+02 0.208129E+00
|
||
|
|
5 0.368369E+02 0.500000E+00
|
||
|
|
6 0.150266E+02 -0.364782E+00
|
||
|
|
P 6
|
||
|
|
1 0.129766E+04 -0.692065E-04
|
||
|
|
2 0.307863E+03 -0.644476E-03
|
||
|
|
3 0.990961E+02 -0.112628E-01
|
||
|
|
4 0.368369E+02 -0.720194E-01
|
||
|
|
5 0.150266E+02 -0.432779E+00
|
||
|
|
6 0.636619E+01 -0.500000E+00
|
||
|
|
P 1
|
||
|
|
1 0.271095E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.101824E+01 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.382742E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.129456E+00 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.410100E-01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.252000E+01 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.570000E+00 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.123000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.780000E+00 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.164000E+00 1.0000000
|
||
|
|
|
||
|
|
|