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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|
|
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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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
|
|
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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|
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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= -15.7144292041948
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Spin= Alpha
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Occup= 2.00000000000001
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1 -0.2696085160E-03
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2 -0.2813766459E-03
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3 -0.2265930864E-02
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4 -0.2888169624E-15
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5 0.5084043876E-04
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6 0.2363775805E-05
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7 -0.1798857289E-15
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8 -0.1857472338E-02
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9 0.2247170496E-03
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10 -0.2085635477E-03
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11 0.2320547180E-03
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12 -0.2349143697E-04
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13 -0.2830485379E-15
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14 0.1229661439E-15
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15 -0.6306303757E-03
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16 -0.2422238731E-03
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17 -0.3980742054E-03
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18 -0.3272973191E-04
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19 -0.1091245005E-15
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20 -0.6418798151E-08
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21 0.3267796326E-04
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22 0.1882923730E-15
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23 0.3205913703E-06
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24 -0.5229563378E-03
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25 -0.2458263209E-06
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26 0.9394660976E-04
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27 -0.9370501297E-04
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28 -0.5123236365E-16
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29 0.4764914952E-16
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30 0.1701152756E-06
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31 -0.2462269095E-03
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32 -0.2813085896E-03
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33 -0.2264731108E-02
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34 0.5203865604E-15
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35 -0.5079637209E-04
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36 0.2319317916E-05
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37 -0.6167608876E-15
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38 0.1856622973E-02
|
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39 0.2256229859E-03
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40 -0.2086373687E-03
|
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41 0.2323016201E-03
|
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42 -0.2366452026E-04
|
|
43 -0.1905444860E-16
|
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44 0.1010726095E-15
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45 0.6305507735E-03
|
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46 -0.1857416594E-03
|
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47 -0.5283367961E-04
|
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48 0.4373638105E-03
|
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49 0.2963036679E-15
|
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50 0.2282091339E-04
|
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51 -0.1578255855E-03
|
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52 -0.3043436043E-15
|
|
53 0.5439610855E-03
|
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54 0.1152665769E-03
|
|
55 0.5057256935E-04
|
|
56 -0.1692199703E-04
|
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57 -0.3365041887E-04
|
|
58 -0.8008098661E-16
|
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59 0.1110235282E-15
|
|
60 -0.1805925792E-03
|
|
61 0.1338622088E-03
|
|
62 -0.5068587648E-04
|
|
63 0.4340076189E-03
|
|
64 -0.2653729247E-15
|
|
65 -0.2381534757E-04
|
|
66 -0.1582000860E-03
|
|
67 0.7415729811E-16
|
|
68 -0.5427201379E-03
|
|
69 0.1157914804E-03
|
|
70 0.5053318040E-04
|
|
71 -0.1690327400E-04
|
|
72 -0.3362973653E-04
|
|
73 -0.6612454398E-15
|
|
74 0.2595656351E-15
|
|
75 0.1805213257E-03
|
|
76 -0.1001273709E+01
|
|
77 -0.6333512133E-02
|
|
78 0.9624843669E-02
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|
79 -0.2937090312E-15
|
|
80 -0.1025928654E-06
|
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81 -0.3324193961E-02
|
|
82 0.9362297527E-15
|
|
83 0.7750159088E-07
|
|
84 0.4210133367E-02
|
|
85 0.2986871329E-03
|
|
86 -0.2877794855E-03
|
|
87 -0.1090764840E-04
|
|
88 -0.3496967780E-15
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|
89 0.1932566892E-15
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|
90 -0.1199236932E-06
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|
91 0.2732738787E-03
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|
92 -0.4813590744E-03
|
|
93 0.2082289444E-15
|
|
94 -0.2051720986E-03
|
|
95 -0.1175639702E-03
|
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96 0.2733519484E-03
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|
97 -0.4817813838E-03
|
|
98 0.6500719466E-16
|
|
99 0.2051926253E-03
|
|
100 -0.1173618349E-03
|
|
101 0.2692675401E-03
|
|
102 0.1804516279E-03
|
|
103 0.7954516725E-17
|
|
104 -0.5614086312E-07
|
|
105 -0.5062019099E-04
|
|
Sym= 1
|
|
Ene= -15.6993852231105
|
|
Spin= Alpha
|
|
Occup= 2.00000000000001
|
|
1 0.2642839438E-04
|
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2 -0.2771140312E-03
|
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3 -0.2263208423E-02
|
|
4 -0.7357262450E-15
|
|
5 0.2689271564E-04
|
|
6 0.4235902849E-04
|
|
7 0.5392815373E-15
|
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8 -0.7327833944E-03
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9 -0.1720634403E-02
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10 -0.2095410856E-03
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11 -0.4319994302E-03
|
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12 0.6415425115E-03
|
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13 -0.2994867489E-15
|
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14 -0.3135733838E-15
|
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15 -0.1871878990E-03
|
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16 -0.5987983883E-04
|
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17 -0.2778146953E-03
|
|
18 -0.2262310440E-02
|
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19 0.4565643568E-15
|
|
20 -0.2356673760E-04
|
|
21 -0.4423196192E-04
|
|
22 -0.5034852110E-15
|
|
23 0.1123691166E-02
|
|
24 0.1494407061E-02
|
|
25 -0.2094208332E-03
|
|
26 0.5132101742E-03
|
|
27 -0.3037873979E-03
|
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28 -0.1994342172E-15
|
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29 -0.2947738826E-15
|
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30 0.4432352065E-03
|
|
31 -0.2497269912E-03
|
|
32 -0.3957636301E-03
|
|
33 -0.2858772844E-04
|
|
34 -0.5721317740E-15
|
|
35 0.2930122235E-04
|
|
36 -0.1683267513E-04
|
|
37 -0.7008642754E-16
|
|
38 -0.4539162763E-03
|
|
39 0.2622875170E-03
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