9972 lines
280 KiB
Plaintext
9972 lines
280 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 1.2347956494 -0.0521685238
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C 2 6 0.0000000000 -1.2347956494 -0.0521685238
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C 3 6 0.0000000000 0.7110645615 -1.3139350752
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C 4 6 0.0000000000 -0.7110645615 -1.3139350752
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S 5 16 0.0000000000 0.0000000000 1.1496412333
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H 6 1 0.0000000000 2.2703186544 0.2358929071
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H 7 1 0.0000000000 -2.2703186544 0.2358929071
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H 8 1 0.0000000000 1.3163815953 -2.2054435097
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H 9 1 0.0000000000 -1.3163815953 -2.2054435097
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[GTO]
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1 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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2 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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3 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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4 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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5 0
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s 12 1.00
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0.1108000000E+06 0.2476350000E-03
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0.1661000000E+05 0.1920260000E-02
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0.3781000000E+04 0.9961920000E-02
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0.1071000000E+04 0.4029750000E-01
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0.3498000000E+03 0.1286040000E+00
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0.1263000000E+03 0.3034800000E+00
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0.4926000000E+02 0.4214320000E+00
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0.2016000000E+02 0.2307810000E+00
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0.5720000000E+01 0.1789710000E-01
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0.2182000000E+01 -0.2975160000E-02
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0.4327000000E+00 0.8495220000E-03
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0.1570000000E+00 -0.3679360000E-03
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s 12 1.00
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0.1108000000E+06 -0.6870390000E-04
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0.1661000000E+05 -0.5276810000E-03
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0.3781000000E+04 -0.2796710000E-02
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0.1071000000E+04 -0.1126510000E-01
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0.3498000000E+03 -0.3888340000E-01
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0.1263000000E+03 -0.9950250000E-01
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0.4926000000E+02 -0.1997400000E+00
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0.2016000000E+02 -0.1233600000E+00
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0.5720000000E+01 0.5131940000E+00
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0.2182000000E+01 0.6071200000E+00
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0.4327000000E+00 0.3967530000E-01
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0.1570000000E+00 -0.9468640000E-02
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s 12 1.00
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0.1108000000E+06 0.1990770000E-04
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0.1661000000E+05 0.1534830000E-03
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0.3781000000E+04 0.8095030000E-03
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0.1071000000E+04 0.3289740000E-02
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0.3498000000E+03 0.1129670000E-01
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0.1263000000E+03 0.2963850000E-01
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0.4926000000E+02 0.5998510000E-01
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0.2016000000E+02 0.4132480000E-01
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0.5720000000E+01 -0.2074740000E+00
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0.2182000000E+01 -0.3928890000E+00
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0.4327000000E+00 0.6328400000E+00
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0.1570000000E+00 0.5569240000E+00
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s 1 1.00
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0.1570000000E+00 0.1000000000E+01
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p 8 1.00
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0.3997000000E+03 0.4475410000E-02
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0.9419000000E+02 0.3417080000E-01
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0.2975000000E+02 0.1442500000E+00
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0.1077000000E+02 0.3539280000E+00
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0.4119000000E+01 0.4590850000E+00
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0.1625000000E+01 0.2063830000E+00
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0.4726000000E+00 0.1021410000E-01
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0.1407000000E+00 -0.6031220000E-04
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p 8 1.00
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0.3997000000E+03 -0.1162510000E-02
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0.9419000000E+02 -0.8656640000E-02
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0.2975000000E+02 -0.3908860000E-01
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0.1077000000E+02 -0.9346250000E-01
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0.4119000000E+01 -0.1479940000E+00
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0.1625000000E+01 0.3019040000E-01
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0.4726000000E+00 0.5615730000E+00
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0.1407000000E+00 0.5347760000E+00
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p 1 1.00
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0.1407000000E+00 0.1000000000E+01
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d 1 1.00
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0.4790000000E+00 0.1000000000E+01
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6 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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7 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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8 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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9 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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[MO]
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Sym= 1
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Ene= -92.0738163854455
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Spin= Alpha
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Occup= 2.00000000000000
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1 -0.1819411063E-04
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2 -0.7774197497E-04
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3 0.3315984776E-03
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4 0.1456046955E-16
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5 0.2073644437E-04
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6 -0.1323909053E-04
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7 -0.2601000393E-16
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8 -0.1838044163E-03
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9 0.1135599763E-03
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10 0.7009658780E-05
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11 0.1210952537E-05
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12 -0.8220623335E-05
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13 -0.2070171980E-17
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14 -0.6885158941E-17
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15 0.4491776972E-04
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16 -0.1819411063E-04
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17 -0.7774197499E-04
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18 0.3315984765E-03
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19 0.5894929406E-17
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20 -0.2073644425E-04
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21 -0.1323909043E-04
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22 -0.1584591211E-17
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23 0.1838044164E-03
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24 0.1135599773E-03
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25 0.7009658892E-05
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26 0.1210952562E-05
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27 -0.8220623473E-05
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28 -0.2036683390E-17
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29 -0.5512808949E-17
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30 -0.4491776964E-04
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31 -0.1582055608E-04
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32 -0.6005917638E-04
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33 0.4995253959E-04
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34 -0.2786007593E-16
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35 -0.2415683284E-05
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36 -0.2183551758E-04
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37 0.2306567676E-16
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38 0.4670821124E-04
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39 -0.4191262292E-05
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40 -0.6608909480E-05
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41 0.1445835602E-04
|
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42 -0.7849422559E-05
|
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43 -0.8131557149E-17
|
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44 0.1902533531E-17
|
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45 0.4140776882E-05
|
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46 -0.1582055621E-04
|
|
47 -0.6005917694E-04
|
|
48 0.4995254078E-04
|
|
49 -0.1714894285E-16
|
|
50 0.2415683411E-05
|
|
51 -0.2183551716E-04
|
|
52 0.1203752393E-16
|
|
53 -0.4670821190E-04
|
|
54 -0.4191262040E-05
|
|
55 -0.6608909424E-05
|
|
56 0.1445835591E-04
|
|
57 -0.7849422505E-05
|
|
58 0.2654184573E-18
|
|
59 -0.9112486159E-17
|
|
60 -0.4140777348E-05
|
|
61 0.1000023651E+01
|
|
62 0.1882944498E-03
|
|
63 0.3912626722E-03
|
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64 -0.8562112681E-03
|
|
65 0.2775102348E-16
|
|
66 -0.7133799577E-14
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67 -0.6640771029E-04
|
|
68 0.1084451981E-16
|
|
69 -0.4957729253E-13
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|
70 -0.2217169860E-04
|
|
71 0.7502299311E-17
|
|
72 0.3118150824E-12
|
|
73 0.3060656711E-03
|
|
74 0.3322663519E-04
|
|
75 -0.7446333915E-05
|
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76 -0.2578030127E-04
|
|
77 -0.4507600600E-17
|
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78 -0.3681961734E-17
|
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79 -0.2745869538E-13
|
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80 -0.3593326738E-04
|
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81 0.6280180651E-04
|
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82 -0.1034930398E-16
|
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83 0.1351461589E-04
|
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84 -0.1966537097E-04
|
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85 -0.3593326729E-04
|
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86 0.6280180670E-04
|
|
87 -0.4537133856E-17
|
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88 -0.1351461573E-04
|
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89 -0.1966537112E-04
|
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90 -0.1049308729E-04
|
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91 -0.4329394489E-06
|
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92 -0.2418625452E-17
|
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93 -0.5947768626E-05
|
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94 0.2008981991E-06
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95 -0.1049308685E-04
|
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96 -0.4329397110E-06
|
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97 -0.4901210972E-17
|
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98 0.5947768727E-05
|
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99 0.2008986044E-06
|
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Sym= 1
|
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Ene= -11.3564905638471
|
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.7078067254E+00
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2 0.5856403302E-02
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3 -0.7345596404E-02
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4 0.1182785911E-14
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5 -0.1636641522E-03
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6 0.4933089675E-03
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7 -0.2505067716E-14
|
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8 0.1204992945E-02
|
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9 0.4413529857E-03
|
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10 -0.3076686607E-03
|
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11 0.3085098840E-03
|
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12 -0.8412233083E-06
|
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13 0.1682934114E-15
|
|
14 -0.5348240066E-15
|
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15 0.3684091582E-03
|
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16 -0.7078067254E+00
|
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17 -0.5856403302E-02
|
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18 0.7345596406E-02
|
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19 0.1759770855E-14
|
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20 -0.1636641524E-03
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21 -0.4933089677E-03
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22 -0.3417204149E-14
|
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23 0.1204992948E-02
|
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24 -0.4413529871E-03
|
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25 0.3076686605E-03
|
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26 -0.3085098840E-03
|
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27 0.8412235199E-06
|
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28 0.1653244145E-14
|
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29 -0.3765010879E-16
|
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30 0.3684091578E-03
|
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31 0.2055161071E-01
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