14459 lines
407 KiB
Plaintext
14459 lines
407 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 1.3925032909 0.0000000000
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C 2 6 -1.2059432273 0.6962516504 0.0000000000
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C 3 6 -1.2059432273 -0.6962516504 0.0000000000
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C 4 6 0.0000000000 -1.3925032909 0.0000000000
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C 5 6 1.2059432273 -0.6962516504 0.0000000000
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C 6 6 1.2059432273 0.6962516504 0.0000000000
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H 7 1 -2.1417169251 1.2365208396 0.0000000000
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H 8 1 -2.1417169251 -1.2365208396 0.0000000000
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H 9 1 0.0000000000 -2.4730416891 0.0000000000
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H 10 1 2.1417169251 -1.2365208396 0.0000000000
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H 11 1 2.1417169251 1.2365208396 0.0000000000
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H 12 1 0.0000000000 2.4730416891 0.0000000000
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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 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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6 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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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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10 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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11 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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12 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= -11.3286413209046
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Spin= Alpha
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Occup= 2.00000000000000
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1 -0.4084257491E+00
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2 -0.2918196500E-02
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3 0.2255994770E-02
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4 0.3421742473E-06
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5 -0.1332743554E-03
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6 0.7821210188E-15
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7 0.5409553096E-05
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8 0.3007947788E-03
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9 -0.2733766330E-15
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10 0.4351786066E-04
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11 -0.1073944192E-03
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12 0.6387198795E-04
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13 -0.1769988386E-06
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14 -0.3490212509E-15
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15 0.1058383328E-14
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16 -0.4086162226E+00
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17 -0.2919970255E-02
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18 0.2259420415E-02
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19 0.1156336054E-03
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20 -0.6627092298E-04
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21 -0.8186556037E-15
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22 -0.2573548656E-03
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23 0.1548021214E-03
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24 0.1308306641E-14
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25 -0.6955163190E-04
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26 0.5645003758E-05
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27 0.6390646774E-04
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28 0.7535788822E-04
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29 0.2515003184E-15
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30 -0.3458764449E-15
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31 -0.4086541815E+00
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32 -0.2920453324E-02
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33 0.2259171046E-02
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34 0.1153273211E-03
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35 0.6700294477E-04
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36 -0.2868721425E-15
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37 -0.2622278873E-03
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38 -0.1455092085E-03
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39 -0.7435829081E-15
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40 -0.6984104485E-04
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41 0.5761618888E-05
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42 0.6407958700E-04
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43 -0.7543083943E-04
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44 0.6504442316E-16
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45 -0.2710513149E-15
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46 -0.4084257491E+00
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47 -0.2918196500E-02
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48 0.2255994770E-02
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49 -0.3421742109E-06
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50 0.1332743554E-03
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51 -0.2715764791E-15
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52 -0.5409553150E-05
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53 -0.3007947788E-03
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54 0.1032658694E-14
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55 0.4351786066E-04
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56 -0.1073944192E-03
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57 0.6387198795E-04
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58 -0.1769988357E-06
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59 0.1975661781E-15
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60 -0.5966764558E-15
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61 -0.4086162226E+00
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62 -0.2919970255E-02
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63 0.2259420415E-02
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64 -0.1156336055E-03
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65 0.6627092295E-04
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66 0.5619699198E-15
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67 0.2573548656E-03
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68 -0.1548021214E-03
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69 -0.7537600787E-15
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70 -0.6955163190E-04
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71 0.5645003755E-05
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72 0.6390646774E-04
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73 0.7535788823E-04
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74 -0.3288714218E-15
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75 0.1100435073E-15
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76 -0.4086541815E+00
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77 -0.2920453324E-02
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78 0.2259171046E-02
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79 -0.1153273211E-03
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80 -0.6700294474E-04
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81 -0.3343510904E-15
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82 0.2622278873E-03
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83 0.1455092085E-03
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84 0.2306336910E-15
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85 -0.6984104485E-04
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86 0.5761618885E-05
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87 0.6407958700E-04
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88 -0.7543083943E-04
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89 -0.3510905866E-15
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90 0.1396934134E-15
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91 0.2333585059E-03
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92 -0.8223756376E-03
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93 0.1156991626E-03
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94 -0.6695721447E-04
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95 -0.1398796804E-15
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96 0.2336476746E-03
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97 -0.8218159841E-03
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98 0.1159832882E-03
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99 0.6677954994E-04
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100 0.2299176654E-15
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101 0.2334917129E-03
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102 -0.8220857187E-03
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103 0.9030079509E-07
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104 0.1336174017E-03
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105 -0.9147453946E-15
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106 0.2333585059E-03
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107 -0.8223756376E-03
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108 -0.1156991626E-03
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109 0.6695721448E-04
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110 0.2939113191E-15
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Sym= 1
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Ene= 2.35409887637692
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