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= -90.2425961870079
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.2989143708E-04
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2 0.8794270677E-04
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3 -0.4028282562E-03
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4 -0.9875698585E-09
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5 -0.1074506293E-04
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6 0.9500322941E-05
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7 0.1389128398E-08
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8 0.2019148073E-03
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9 -0.1765886586E-03
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10 -0.4395987341E-04
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11 0.3261883823E-04
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12 0.1134095798E-04
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13 -0.1788797761E-09
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14 -0.2692922288E-09
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15 -0.4662252355E-04
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16 0.2974094511E-04
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17 0.8795526840E-04
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18 -0.4028756265E-03
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19 -0.9875698640E-09
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20 0.1075049210E-04
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21 0.9507195208E-05
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22 0.1389128447E-08
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23 -0.2019455165E-03
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24 -0.1765866969E-03
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25 -0.4395717809E-04
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26 0.3261723149E-04
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27 0.1133986941E-04
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28 0.1788797623E-09
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29 -0.2692921925E-09
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30 0.4662559486E-04
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31 0.2358550313E-04
|
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32 0.8547079768E-04
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33 -0.1253086098E-03
|
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34 -0.4374447371E-09
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35 -0.2236874871E-05
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36 0.1933370258E-04
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37 -0.1933528628E-09
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38 -0.3054832669E-04
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39 -0.5042967453E-04
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40 0.1728810484E-04
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41 -0.7632854438E-05
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|
42 -0.9655411922E-05
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|
43 -0.1336677486E-09
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44 -0.1937989276E-09
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45 0.3280353608E-05
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46 0.2366002110E-04
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|
47 0.8546534466E-04
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|
48 -0.1252429922E-03
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|
49 -0.4374447141E-09
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50 0.2236241634E-05
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|
51 0.1933522820E-04
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|
52 -0.1933529573E-09
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|
53 0.3057558351E-04
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|
54 -0.5040148926E-04
|
|
55 0.1728600069E-04
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|
56 -0.7632971406E-05
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57 -0.9653190639E-05
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58 0.1336677037E-09
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|
59 -0.1937989833E-09
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|
60 -0.3279668410E-05
|
|
61 0.9888648331E+00
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|
62 -0.1488426193E+00
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63 -0.8874662504E-03
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64 0.1441853678E-02
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65 -0.1322916423E-04
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66 -0.1240396163E-04
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67 -0.2789356339E-03
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68 0.2695123883E-07
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69 -0.1825408883E-07
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70 0.4260201279E-03
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71 -0.1250261237E-07
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72 0.1408713940E-07
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|
73 -0.7428600850E-03
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74 -0.9702936163E-05
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75 -0.8679726677E-07
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76 0.9789733430E-05
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77 -0.2538086456E-16
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78 0.4193569796E-08
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79 0.1044157190E-07
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80 0.1377317021E-04
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|
81 -0.7150615294E-04
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82 -0.8441284903E-10
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83 0.9225221853E-05
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84 0.1930241150E-04
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85 0.1377446533E-04
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|
86 -0.7151258200E-04
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|
87 -0.8441284900E-10
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|
88 -0.9222356659E-05
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89 0.1930370636E-04
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90 0.1536521675E-04
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91 -0.2599852403E-04
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92 0.2467442672E-10
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93 0.1086919664E-05
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94 0.2494155917E-05
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95 0.1536605540E-04
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96 -0.2598826817E-04
|
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97 0.2467439918E-10
|
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98 -0.1088223606E-05
|
|
99 0.2493349906E-05
|
|
Sym= 1
|
|
Ene= -11.3565214543094
|
|
Spin= Alpha
|
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Occup= 2.00000000000000
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1 0.1001417929E+01
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2 0.8247501971E-02
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3 -0.1048947117E-01
|
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4 0.6363605437E-10
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5 -0.1838877176E-03
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6 0.6145359486E-03
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7 -0.8951261737E-10
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8 0.1721320482E-02
|
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9 0.3685233525E-03
|
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10 -0.4843514634E-03
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11 0.5152568220E-03
|
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12 -0.3091198988E-04
|
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13 0.1152609935E-10
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14 0.1735176474E-10
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15 0.5515238545E-03
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16 -0.1251372439E-04
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17 -0.5185143813E-04
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18 -0.1696375668E-04
|
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19 0.6363515154E-10
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20 -0.4889348589E-04
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21 -0.8221887726E-04
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22 -0.8951154697E-10
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23 0.1267996427E-04
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24 -0.2874162092E-03
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25 -0.3571519534E-04
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26 0.6804845207E-04
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27 -0.3233988807E-04
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28 -0.1152532133E-10
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29 0.1735239512E-10
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30 -0.2189217724E-04
|
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31 -0.4210847877E-03
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