11072 lines
311 KiB
Plaintext
11072 lines
311 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 -1.1187586610 -0.6459156168
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C 2 6 0.0000000000 0.0000000000 1.2918312336
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C 3 6 0.0000000000 1.1187586610 -0.6459156168
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N 4 7 0.0000000000 -1.1886629861 0.6862748897
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N 5 7 0.0000000000 1.1886629861 0.6862748897
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N 6 7 0.0000000000 0.0000000000 -1.3725497894
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H 7 1 0.0000000000 2.0547778488 -1.1863265459
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H 8 1 0.0000000000 -2.0547778488 -1.1863265459
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H 9 1 0.0000000000 0.0000000000 2.3726530819
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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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0.9046000000E+04 0.7000000000E-03
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0.1357000000E+04 0.5389000000E-02
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0.3093000000E+03 0.2740600000E-01
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0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
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0.1021000000E+02 0.4485400000E+00
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0.3838000000E+01 0.2782380000E+00
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0.7466000000E+00 0.1544000000E-01
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0.2248000000E+00 -0.2864000000E-02
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s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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0.1357000000E+04 -0.1208000000E-02
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0.3093000000E+03 -0.5992000000E-02
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0.8773000000E+02 -0.2454400000E-01
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0.2856000000E+02 -0.6745900000E-01
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0.1021000000E+02 -0.1580780000E+00
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0.3838000000E+01 -0.1218310000E+00
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0.7466000000E+00 0.5490030000E+00
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0.2248000000E+00 0.5788150000E+00
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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d 1 1.00
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0.8170000000E+00 0.1000000000E+01
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5 0
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s 9 1.00
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0.9046000000E+04 0.7000000000E-03
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|
0.1357000000E+04 0.5389000000E-02
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|
0.3093000000E+03 0.2740600000E-01
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|
0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
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0.1021000000E+02 0.4485400000E+00
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0.3838000000E+01 0.2782380000E+00
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0.7466000000E+00 0.1544000000E-01
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0.2248000000E+00 -0.2864000000E-02
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|
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s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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0.1357000000E+04 -0.1208000000E-02
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0.3093000000E+03 -0.5992000000E-02
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|
0.8773000000E+02 -0.2454400000E-01
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0.2856000000E+02 -0.6745900000E-01
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0.1021000000E+02 -0.1580780000E+00
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0.3838000000E+01 -0.1218310000E+00
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0.7466000000E+00 0.5490030000E+00
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0.2248000000E+00 0.5788150000E+00
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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d 1 1.00
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0.8170000000E+00 0.1000000000E+01
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6 0
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s 9 1.00
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0.9046000000E+04 0.7000000000E-03
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0.1357000000E+04 0.5389000000E-02
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0.3093000000E+03 0.2740600000E-01
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0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
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0.1021000000E+02 0.4485400000E+00
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0.3838000000E+01 0.2782380000E+00
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0.7466000000E+00 0.1544000000E-01
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0.2248000000E+00 -0.2864000000E-02
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|
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s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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0.1357000000E+04 -0.1208000000E-02
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0.3093000000E+03 -0.5992000000E-02
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0.8773000000E+02 -0.2454400000E-01
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0.2856000000E+02 -0.6745900000E-01
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|
0.1021000000E+02 -0.1580780000E+00
|
|
0.3838000000E+01 -0.1218310000E+00
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0.7466000000E+00 0.5490030000E+00
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0.2248000000E+00 0.5788150000E+00
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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d 1 1.00
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0.8170000000E+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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|
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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= -15.7039530479484
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Spin= Alpha
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Occup= 2.00000000000001
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1 -0.4886374301E-03
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2 0.8436844926E-03
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3 -0.3016656923E-02
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4 -0.1076359742E-09
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5 0.1664715893E-02
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6 -0.1638638396E-02
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7 -0.2726687297E-09
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8 -0.2109124910E-02
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9 0.5840061806E-03
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10 -0.3059235460E-03
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11 0.2033749290E-03
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12 0.1025484343E-03
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13 -0.4024772610E-10
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14 -0.1542493100E-10
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15 -0.1107107894E-02
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16 -0.2194212546E-03
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17 -0.3762168155E-03
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18 -0.4822175920E-05
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19 0.5745958838E-10
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20 -0.6454801634E-04
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21 0.8649164861E-04
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22 0.6277078846E-10
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23 0.2712230246E-04
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24 -0.4042317683E-03
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25 0.2176690707E-05
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26 0.1480277694E-03
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27 -0.1502087719E-03
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28 0.2383939570E-09
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29 0.3960443707E-10
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30 0.3061309524E-05
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31 -0.4588733278E-03
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32 0.4040552082E-03
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33 -0.2909050952E-02
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34 -0.1209647260E-10
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35 -0.1410860896E-02
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36 -0.1325885247E-02
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37 -0.1987166039E-09
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38 0.2059758765E-02
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39 0.4705177775E-03
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40 -0.2991082315E-03
|
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41 0.2039208585E-03
|
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42 0.9518713852E-04
|
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43 0.3102355384E-10
|
|
44 -0.9516854459E-11
|
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45 0.1086453845E-02
|
|
46 -0.1898169628E-03
|
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47 -0.2626874370E-05
|
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48 0.9041441874E-03
|
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49 -0.6653329790E-10
|
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50 -0.1685379117E-04
|
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51 -0.1104353664E-03
|
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52 0.1597340836E-09
|
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53 0.4622852128E-03
|
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54 -0.1455675257E-03
|
|
55 0.6873038781E-04
|
|
56 -0.1939972413E-04
|
|
57 -0.4933055518E-04
|
|
58 0.6475141667E-10
|
|
59 -0.2531381942E-10
|
|
60 -0.2281317532E-03
|
|
61 0.1303669826E-03
|
|
62 -0.4086904632E-04
|
|
63 0.9242193484E-03
|
|
64 -0.1070377547E-09
|
|
65 0.8481750345E-04
|
|
66 -0.1786685415E-03
|
|
67 0.4139260606E-10
|
|
68 -0.4783017035E-03
|
|
69 -0.1446541731E-03
|
|
70 0.6938901363E-04
|
|
71 -0.2176245303E-04
|
|
72 -0.4762642271E-04
|
|
73 0.6890087513E-10
|
|
74 0.5005111596E-10
|
|
75 0.2277615911E-03
|
|
76 -0.1001375192E+01
|
|
77 0.7196420463E-02
|
|
78 0.9192937470E-02
|
|
79 -0.3055849755E-09
|
|
80 -0.3506414799E-03
|
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81 -0.8418463927E-02
|
|
82 0.4508013933E-09
|
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83 0.6846069246E-04
|
|
84 0.3274051492E-02
|
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85 0.3245745616E-03
|
|
86 -0.1384770512E-03
|
|
87 -0.1860975007E-03
|
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88 0.3499986586E-11
|
|
89 0.8185843709E-10
|
|
90 -0.2138310034E-04
|
|
91 -0.5194698152E-03
|
|
92 -0.2664079629E-03
|
|
93 0.5968075026E-10
|
|
94 -0.2555353314E-03
|
|
95 -0.1060874455E-03
|
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96 -0.4146451717E-03
|
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97 -0.3143383143E-03
|
|
98 0.6144684579E-10
|
|
99 0.2676914870E-03
|
|
100 -0.1028512488E-03
|
|
101 0.3368279825E-03
|
|
102 0.1015881724E-03
|
|
103 -0.1624179336E-09
|
|
104 -0.7425391225E-06
|
|
105 -0.6570054750E-04
|
|
Sym= 1
|
|
Ene= -15.6904707842964
|
|
Spin= Alpha
|
|
Occup= 2.00000000000001
|
|
1 -0.1698008767E-03
|
|
2 0.4054559514E-03
|
|
3 -0.2899641025E-02
|
|
4 0.2580345125E-09
|
|
5 -0.5241755981E-03
|
|
6 0.1911991611E-02
|
|
7 -0.1978205783E-09
|
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8 -0.5867017527E-03
|
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9 -0.1987533397E-02
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10 -0.3022887079E-03
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11 -0.6992886257E-03
|
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12 0.1001579501E-02
|
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13 -0.9972001956E-10
|
|
14 -0.1326818960E-09
|
|
15 -0.5147000065E-03
|
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16 -0.2645263102E-03
|
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17 0.4656980448E-03
|
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18 -0.2907369372E-02
|
|
19 0.1184832046E-10
|
|
20 -0.2003838394E-02
|
|
21 -0.5356993749E-03
|
|
22 0.5394992187E-10
|
|
23 0.1459484843E-02
|
|
24 0.1501276391E-02
|
|
25 -0.3031696197E-03
|
|
26 0.9648160986E-03
|
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27 -0.6616445509E-03
|
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28 0.2718887252E-09
|
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29 0.9107726847E-10
|
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30 0.5952429782E-03
|
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31 -0.2252650175E-03
|
|
32 -0.3566806363E-03
|
|
33 -0.3920109821E-05
|
|
34 -0.4654815215E-10
|
|
35 0.6302817025E-04
|
|
36 -0.3611585003E-04
|
|
37 -0.9591901142E-11
|
|
38 -0.3462831495E-03
|
|
39 0.1989177087E-03
|
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