mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 19:32:20 +01:00
724 lines
22 KiB
Plaintext
724 lines
22 KiB
Plaintext
HYDROGEN
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S 3
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1 0.235696E+05 0.627991E-03
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2 0.942782E+03 0.282362E-01
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3 0.754226E+02 0.500000E+00
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S 2
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1 0.113499E+02 0.103318E+00
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2 0.259926E+01 0.500000E+00
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S 1
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1 0.735130E+00 1.0000000
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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 0.22334E-01 1.0000000
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P 1
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1 0.9600000000E+01 1.0000000
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P 1
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1 0.1600000000E+01 1.0000000
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P 1
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1 0.4500000000E+00 1.0000000
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P 1
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1 0.67001E-01 1.0000000
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D 1
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1 0.7500000000E+01 1.0000000
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D 1
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1 0.1250000000E+01 1.0000000
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D 1
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1 0.89334E-01 1.0000000
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HELIUM
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S 3
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1 0.693030E+05 0.629960E-03
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2 0.277212E+04 0.283281E-01
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3 0.221770E+03 0.500000E+00
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S 2
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1 0.333745E+02 0.108931E+00
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2 0.761142E+01 0.500000E+00
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S 1
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1 0.210890E+01 1.0000000
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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 0.51230E-01 1.0000000
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P 1
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1 0.1440000000E+02 1.0000000
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P 1
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1 0.2400000000E+01 1.0000000
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P 1
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1 0.6800000000E+00 1.0000000
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P 1
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1 0.15370E+00 1.0000000
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D 1
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1 0.1080000000E+02 1.0000000
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D 1
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1 0.1800000000E+01 1.0000000
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D 1
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1 0.20490E+00 1.0000000
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BORON
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S 5
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1 0.163139E+07 0.152555E-04
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2 0.652555E+05 0.686049E-03
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3 0.522044E+04 0.121508E-01
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4 0.783187E+03 0.984993E-01
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5 0.178312E+03 0.500000E+00
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S 2
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1 0.504687E+02 0.180467E+00
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2 0.162854E+02 0.500000E+00
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S 1
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1 0.568847E+01 1.0000000
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S 1
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1 0.204949E+01 1.0000000
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S 1
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1 0.514726E+00 1.0000000
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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 0.25970E-01 1.0000000
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P 3
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1 0.141765E+03 0.387487E-02
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2 0.218100E+02 0.678799E-01
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3 0.489298E+01 0.500000E+00
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P 1
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1 0.139763E+01 1.0000000
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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 0.16670E-01 1.0000000
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D 1
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1 0.1050000000E+02 1.0000000
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D 1
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1 0.1050000000E+01 1.0000000
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D 1
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1 0.3500000000E+00 1.0000000
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D 1
|
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1 0.50010E-01 1.0000000
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F 1
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1 0.4350000000E+01 1.0000000
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F 1
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1 0.8700000000E+00 1.0000000
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F 1
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1 0.66680E-01 1.0000000
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CARBON
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S 5
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1 0.245534E+07 0.152218E-04
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2 0.982137E+05 0.684468E-03
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3 0.785710E+04 0.121252E-01
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4 0.117865E+04 0.983137E-01
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5 0.268325E+03 0.500000E+00
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S 2
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1 0.759483E+02 0.177961E+00
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2 0.245586E+02 0.500000E+00
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S 1
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1 0.862118E+01 1.0000000
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S 1
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1 0.312784E+01 1.0000000
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S 1
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1 0.822020E+00 1.0000000
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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 0.37217E-01 1.0000000
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P 3
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1 0.219536E+03 0.377000E-02
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2 0.337748E+02 0.671860E-01
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3 0.767659E+01 0.500000E+00
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P 1
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1 0.223567E+01 1.0000000
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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 0.26449E-01 1.0000000
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D 1
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1 0.1400000000E+02 1.0000000
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D 1
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1 0.1400000000E+01 1.0000000
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D 1
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1 0.4500000000E+00 1.0000000
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D 1
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1 0.79348E-01 1.0000000
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F 1
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1 0.4750000000E+01 1.0000000
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F 1
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1 0.9500000000E+00 1.0000000
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F 1
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1 0.10580E+00 1.0000000
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NITROGEN
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S 5
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1 0.346918E+07 0.151964E-04
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2 0.138767E+06 0.683255E-03
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3 0.111014E+05 0.121053E-01
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4 0.166525E+04 0.981709E-01
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5 0.379083E+03 0.500000E+00
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S 2
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1 0.107300E+03 0.176015E+00
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2 0.347472E+02 0.500000E+00
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S 1
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1 0.122494E+02 1.0000000
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S 1
|
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1 0.447434E+01 1.0000000
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S 1
|
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1 0.124037E+01 1.0000000
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|
S 1
|
|
1 0.487426E+00 1.0000000
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S 1
|
|
1 0.164842E+00 1.0000000
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S 1
|
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1 0.52165E-01 1.0000000
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P 3
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1 0.311572E+03 0.372338E-02
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2 0.479342E+02 0.670592E-01
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3 0.109994E+02 0.500000E+00
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P 1
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1 0.324724E+01 1.0000000
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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 0.36023E-01 1.0000000
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D 1
|
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1 0.1800000000E+02 1.0000000
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D 1
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1 0.1800000000E+01 1.0000000
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D 1
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1 0.5500000000E+00 1.0000000
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D 1
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1 0.10807E+00 1.0000000
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F 1
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1 0.5100000000E+01 1.0000000
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F 1
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1 0.1020000000E+01 1.0000000
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F 1
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1 0.14409E+00 1.0000000
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OXYGEN
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S 5
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1 0.461950E+07 0.151827E-04
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2 0.184780E+06 0.682592E-03
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3 0.147824E+05 0.120949E-01
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4 0.221733E+04 0.980947E-01
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5 0.504741E+03 0.500000E+00
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S 2
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1 0.142873E+03 0.174754E+00
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2 0.463005E+02 0.500000E+00
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S 1
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1 0.163373E+02 1.0000000
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S 1
|
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1 0.598281E+01 1.0000000
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S 1
|
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1 0.167180E+01 1.0000000
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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 0.68141E-01 1.0000000
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P 3
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1 0.392755E+03 0.375116E-02
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2 0.604239E+02 0.676130E-01
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3 0.139351E+02 0.500000E+00
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P 1
|
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1 0.415313E+01 1.0000000
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P 1
|
|
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 0.41871E-01 1.0000000
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D 1
|
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1 0.2200000000E+02 1.0000000
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D 1
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1 0.2200000000E+01 1.0000000
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D 1
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1 0.6500000000E+00 1.0000000
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D 1
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1 0.12561E+00 1.0000000
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F 1
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1 0.5500000000E+01 1.0000000
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F 1
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1 0.1100000000E+01 1.0000000
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F 1
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1 0.16748E+00 1.0000000
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FLUORINE
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S 5
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1 0.597718E+07 0.151683E-04
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2 0.239087E+06 0.681937E-03
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3 0.191270E+05 0.120840E-01
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4 0.286889E+04 0.980215E-01
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5 0.653038E+03 0.500000E+00
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S 2
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1 0.184852E+03 0.173609E+00
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2 0.599488E+02 0.500000E+00
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S 1
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1 0.211900E+02 1.0000000
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S 1
|
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1 0.778456E+01 1.0000000
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|
S 1
|
|
1 0.223052E+01 1.0000000
|
|
S 1
|
|
1 0.854087E+00 1.0000000
|
|
S 1
|
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1 0.283365E+00 1.0000000
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S 1
|
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1 0.88276E-01 1.0000000
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P 3
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1 0.504656E+03 0.371376E-02
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2 0.776394E+02 0.674008E-01
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3 0.179653E+02 0.500000E+00
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P 1
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1 0.540046E+01 1.0000000
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P 1
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1 0.184226E+01 1.0000000
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P 1
|
|
1 0.615322E+00 1.0000000
|
|
P 1
|
|
1 0.184888E+00 1.0000000
|
|
P 1
|
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1 0.52376E-01 1.0000000
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D 1
|
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1 0.2800000000E+02 1.0000000
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D 1
|
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1 0.2800000000E+01 1.0000000
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D 1
|
|
1 0.8000000000E+00 1.0000000
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D 1
|
|
1 0.15713E+00 1.0000000
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F 1
|
|
1 0.6000000000E+01 1.0000000
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F 1
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1 0.1200000000E+01 1.0000000
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F 1
|
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1 0.20951E+00 1.0000000
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|
|
NEON
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S 5
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1 0.746237E+07 0.151599E-04
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2 0.298495E+06 0.681560E-03
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3 0.238796E+05 0.120781E-01
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4 0.358170E+04 0.979761E-01
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5 0.815274E+03 0.500000E+00
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S 2
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1 0.230775E+03 0.172996E+00
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2 0.748837E+02 0.500000E+00
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S 1
|
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1 0.265176E+02 1.0000000
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S 1
|
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1 0.976916E+01 1.0000000
|
|
S 1
|
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1 0.283050E+01 1.0000000
|
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S 1
|
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1 0.107398E+01 1.0000000
|
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S 1
|
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1 0.354000E+00 1.0000000
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S 1
|
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1 0.10950E+00 1.0000000
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P 3
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1 0.631190E+03 0.369060E-02
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2 0.971062E+02 0.672916E-01
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3 0.225433E+02 0.500000E+00
|
|
P 1
|
|
1 0.681727E+01 1.0000000
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|
P 1
|
|
1 0.232630E+01 1.0000000
|
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P 1
|
|
1 0.774247E+00 1.0000000
|
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P 1
|
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1 0.230256E+00 1.0000000
|
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P 1
|
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1 0.64620E-01 1.0000000
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D 1
|
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1 0.3000000000E+02 1.0000000
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D 1
|
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1 0.3000000000E+01 1.0000000
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D 1
|
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1 0.8500000000E+00 1.0000000
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D 1
|
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1 0.19390E+00 1.0000000
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F 1
|
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1 0.6500000000E+01 1.0000000
|
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F 1
|
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1 0.1300000000E+01 1.0000000
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F 1
|
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1 0.25850E+00 1.0000000
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|
ALUMINUM
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S 7
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1 0.311689E+08 0.109049E-05
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2 0.124676E+07 0.490885E-04
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3 0.997406E+05 0.871170E-03
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4 0.149488E+05 0.709292E-02
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5 0.340254E+04 0.367479E-01
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6 0.963526E+03 0.150654E+00
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7 0.314045E+03 0.500000E+00
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S 3
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1 0.112883E+03 0.189739E+00
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2 0.434736E+02 0.404442E+00
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3 0.172917E+02 0.500000E+00
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S 1
|
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1 0.616220E+01 1.0000000
|
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S 1
|
|
1 0.252257E+01 1.0000000
|
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S 1
|
|
1 0.968742E+00 1.0000000
|
|
S 1
|
|
1 0.192507E+00 1.0000000
|
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S 1
|
|
1 0.678131E-01 1.0000000
|
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S 1
|
|
1 0.22310E-01 1.0000000
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P 4
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1 0.376812E+04 0.594925E-03
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2 0.579711E+03 0.118376E-01
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3 0.137542E+03 0.100718E+00
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4 0.440670E+02 0.500000E+00
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P 3
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1 0.161481E+02 0.165928E+00
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2 0.648883E+01 0.373503E+00
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3 0.266323E+01 0.500000E+00
|
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P 1
|
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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 0.12430E-01 1.0000000
|
|
D 1
|
|
1 0.6615000000E+02 1.0000000
|
|
D 1
|
|
1 0.1470000000E+01 1.0000000
|
|
D 1
|
|
1 0.3300000000E+00 1.0000000
|
|
D 1
|
|
1 0.37290E-01 1.0000000
|
|
F 1
|
|
1 0.2160000000E+02 1.0000000
|
|
F 1
|
|
1 0.4800000000E+00 1.0000000
|
|
F 1
|
|
1 0.49720E-01 1.0000000
|
|
|
|
SILICON
|
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S 7
|
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1 0.375113E+08 0.108444E-05
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2 0.150045E+07 0.488166E-04
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3 0.120036E+06 0.866356E-03
|
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4 0.179906E+05 0.705414E-02
|
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5 0.409483E+04 0.365629E-01
|
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6 0.115961E+04 0.150065E+00
|
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7 0.378002E+03 0.500000E+00
|
|
S 3
|
|
1 0.135934E+03 0.180518E+00
|
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2 0.524107E+02 0.388478E+00
|
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3 0.209268E+02 0.500000E+00
|
|
S 1
|
|
1 0.771301E+01 1.0000000
|
|
S 1
|
|
1 0.316043E+01 1.0000000
|
|
S 1
|
|
1 0.123483E+01 1.0000000
|
|
S 1
|
|
1 0.267752E+00 1.0000000
|
|
S 1
|
|
1 0.940670E-01 1.0000000
|
|
S 1
|
|
1 0.30878E-01 1.0000000
|
|
P 4
|
|
1 0.440132E+04 0.593719E-03
|
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2 0.677127E+03 0.118210E-01
|
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3 0.160671E+03 0.100796E+00
|
|
4 0.515846E+02 0.500000E+00
|
|
P 3
|
|
1 0.189478E+02 0.163698E+00
|
|
2 0.761629E+01 0.361632E+00
|
|
3 0.313171E+01 0.500000E+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 0.17527E-01 1.0000000
|
|
D 1
|
|
1 0.7560000000E+02 1.0000000
|
|
D 1
|
|
1 0.1680000000E+01 1.0000000
|
|
D 1
|
|
1 0.3800000000E+00 1.0000000
|
|
D 1
|
|
1 0.52580E-01 1.0000000
|
|
F 1
|
|
1 0.2430000000E+02 1.0000000
|
|
F 1
|
|
1 0.5400000000E+00 1.0000000
|
|
F 1
|
|
1 0.70107E-01 1.0000000
|
|
|
|
PHOSPHORUS
|
|
S 7
|
|
1 0.455262E+08 0.107594E-05
|
|
2 0.182105E+07 0.484285E-04
|
|
3 0.145684E+06 0.859545E-03
|
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4 0.218357E+05 0.699820E-02
|
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5 0.496987E+04 0.362992E-01
|
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6 0.140734E+04 0.149234E+00
|
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7 0.458776E+03 0.500000E+00
|
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S 3
|
|
1 0.165076E+03 0.168089E+00
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2 0.637443E+02 0.365878E+00
|
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3 0.255982E+02 0.500000E+00
|
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S 1
|
|
1 0.993071E+01 1.0000000
|
|
S 1
|
|
1 0.396858E+01 1.0000000
|
|
S 1
|
|
1 0.155647E+01 1.0000000
|
|
S 1
|
|
1 0.354039E+00 1.0000000
|
|
S 1
|
|
1 0.123939E+00 1.0000000
|
|
S 1
|
|
1 0.40548E-01 1.0000000
|
|
P 4
|
|
1 0.537048E+04 0.581667E-03
|
|
2 0.826228E+03 0.116002E-01
|
|
3 0.196023E+03 0.997002E-01
|
|
4 0.629511E+02 0.500000E+00
|
|
P 3
|
|
1 0.232219E+02 0.156000E+00
|
|
2 0.938850E+01 0.352424E+00
|
|
3 0.389968E+01 0.500000E+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 0.23848E-01 1.0000000
|
|
D 1
|
|
1 0.8505000000E+02 1.0000000
|
|
D 1
|
|
1 0.1890000000E+01 1.0000000
|
|
D 1
|
|
1 0.4300000000E+00 1.0000000
|
|
D 1
|
|
1 0.71543E-01 1.0000000
|
|
F 1
|
|
1 0.2700000000E+02 1.0000000
|
|
F 1
|
|
1 0.6000000000E+00 1.0000000
|
|
F 1
|
|
1 0.95390E-01 1.0000000
|
|
|
|
SULFUR
|
|
S 7
|
|
1 0.537596E+08 0.107107E-05
|
|
2 0.215038E+07 0.481811E-04
|
|
3 0.172031E+06 0.855239E-03
|
|
4 0.257828E+05 0.696400E-02
|
|
5 0.586816E+04 0.361355E-01
|
|
6 0.166173E+04 0.148717E+00
|
|
7 0.541749E+03 0.500000E+00
|
|
S 3
|
|
1 0.195015E+03 0.161142E+00
|
|
2 0.753959E+02 0.353733E+00
|
|
3 0.304065E+02 0.500000E+00
|
|
S 1
|
|
1 0.121210E+02 1.0000000
|
|
S 1
|
|
1 0.477769E+01 1.0000000
|
|
S 1
|
|
1 0.189064E+01 1.0000000
|
|
S 1
|
|
1 0.446857E+00 1.0000000
|
|
S 1
|
|
1 0.156208E+00 1.0000000
|
|
S 1
|
|
1 0.51037E-01 1.0000000
|
|
P 4
|
|
1 0.629281E+04 0.576248E-03
|
|
2 0.968124E+03 0.115041E-01
|
|
3 0.229696E+03 0.992498E-01
|
|
4 0.738332E+02 0.500000E+00
|
|
P 3
|
|
1 0.273117E+02 0.152769E+00
|
|
2 0.110740E+02 0.346701E+00
|
|
3 0.463067E+01 0.500000E+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 0.27776E-01 1.0000000
|
|
D 1
|
|
1 0.9450000000E+02 1.0000000
|
|
D 1
|
|
1 0.2100000000E+01 1.0000000
|
|
D 1
|
|
1 0.4800000000E+00 1.0000000
|
|
D 1
|
|
1 0.83327E-01 1.0000000
|
|
F 1
|
|
1 0.2970000000E+02 1.0000000
|
|
F 1
|
|
1 0.6600000000E+00 1.0000000
|
|
F 1
|
|
1 0.11110E+00 1.0000000
|
|
|
|
CHLORINE
|
|
S 7
|
|
1 0.628606E+08 0.106682E-05
|
|
2 0.251442E+07 0.479540E-04
|
|
3 0.201154E+06 0.851279E-03
|
|
4 0.301463E+05 0.693265E-02
|
|
5 0.686097E+04 0.359859E-01
|
|
6 0.194281E+04 0.148249E+00
|
|
7 0.633417E+03 0.500000E+00
|
|
S 3
|
|
1 0.228102E+03 0.155255E+00
|
|
2 0.882880E+02 0.343450E+00
|
|
3 0.357500E+02 0.500000E+00
|
|
S 1
|
|
1 0.145706E+02 1.0000000
|
|
S 1
|
|
1 0.565799E+01 1.0000000
|
|
S 1
|
|
1 0.225543E+01 1.0000000
|
|
S 1
|
|
1 0.549472E+00 1.0000000
|
|
S 1
|
|
1 0.191260E+00 1.0000000
|
|
S 1
|
|
1 0.62241E-01 1.0000000
|
|
P 4
|
|
1 0.734431E+04 0.570346E-03
|
|
2 0.112989E+04 0.113972E-01
|
|
3 0.268065E+03 0.987339E-01
|
|
4 0.862217E+02 0.500000E+00
|
|
P 3
|
|
1 0.319790E+02 0.149576E+00
|
|
2 0.130083E+02 0.343388E+00
|
|
3 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 0.33970E-01 1.0000000
|
|
D 1
|
|
1 0.1039500000E+03 1.0000000
|
|
D 1
|
|
1 0.2310000000E+01 1.0000000
|
|
D 1
|
|
1 0.5200000000E+00 1.0000000
|
|
D 1
|
|
1 0.10191E+00 1.0000000
|
|
F 1
|
|
1 0.3240000000E+02 1.0000000
|
|
F 1
|
|
1 0.7200000000E+00 1.0000000
|
|
F 1
|
|
1 0.13588E+00 1.0000000
|
|
|
|
ARGON
|
|
S 7
|
|
1 0.726592E+08 0.106168E-05
|
|
2 0.290637E+07 0.477748E-04
|
|
3 0.232509E+06 0.848119E-03
|
|
4 0.348444E+05 0.690711E-02
|
|
5 0.793034E+04 0.358636E-01
|
|
6 0.224569E+04 0.147854E+00
|
|
7 0.732218E+03 0.500000E+00
|
|
S 3
|
|
1 0.263770E+03 0.150570E+00
|
|
2 0.102195E+03 0.335335E+00
|
|
3 0.415255E+02 0.500000E+00
|
|
S 1
|
|
1 0.172018E+02 1.0000000
|
|
S 1
|
|
1 0.659673E+01 1.0000000
|
|
S 1
|
|
1 0.264773E+01 1.0000000
|
|
S 1
|
|
1 0.661927E+00 1.0000000
|
|
S 1
|
|
1 0.229008E+00 1.0000000
|
|
S 1
|
|
1 0.74110E-01 1.0000000
|
|
P 4
|
|
1 0.843481E+04 0.566320E-03
|
|
2 0.129766E+04 0.113249E-01
|
|
3 0.307863E+03 0.984058E-01
|
|
4 0.990961E+02 0.500000E+00
|
|
P 3
|
|
1 0.368369E+02 0.148108E+00
|
|
2 0.150266E+02 0.343026E+00
|
|
3 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 0.41010E-01 1.0000000
|
|
D 1
|
|
1 0.1134000000E+03 1.0000000
|
|
D 1
|
|
1 0.2520000000E+01 1.0000000
|
|
D 1
|
|
1 0.5700000000E+00 1.0000000
|
|
D 1
|
|
1 0.12300E+00 1.0000000
|
|
F 1
|
|
1 0.3510000000E+02 1.0000000
|
|
F 1
|
|
1 0.7800000000E+00 1.0000000
|
|
F 1
|
|
1 0.16400E+00 1.0000000
|
|
|
|
|