10043 lines
282 KiB
Plaintext
10043 lines
282 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 0.0000000000 1.2605434113
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C 2 6 0.0000000000 0.0000000000 -1.2605434113
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N 3 7 0.0000000000 1.1942114665 0.6613300679
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N 4 7 0.0000000000 -1.1942114665 0.6613300679
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N 5 7 0.0000000000 1.1942114665 -0.6613300679
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N 6 7 0.0000000000 -1.1942114665 -0.6613300679
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H 7 1 0.0000000000 0.0000000000 2.3381744394
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H 8 1 0.0000000000 0.0000000000 -2.3381744394
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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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0.9046000000E+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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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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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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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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[MO]
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Sym= 1
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Ene= -15.7502254955281
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.2725918721E-17
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2 -0.2388135984E-15
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3 0.6345584084E-15
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4 0.1143377530E-16
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5 0.2608656968E-04
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6 0.5777343026E-15
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7 -0.7931200733E-18
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8 0.1798940164E-02
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9 -0.3394717841E-15
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10 -0.3223705574E-15
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11 -0.1056292781E-15
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12 0.4279999031E-15
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13 0.8359174242E-18
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14 0.2091684047E-16
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15 0.2143481207E-03
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16 0.2850569833E-16
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17 0.1616756159E-15
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18 0.7037377768E-15
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19 0.4576040900E-16
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20 0.2608656968E-04
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21 0.1152798941E-15
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22 -0.8583885033E-17
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23 0.1798940164E-02
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24 0.6172039753E-15
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25 0.1094353680E-15
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26 0.1264094605E-15
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27 -0.2358447609E-15
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28 0.3533831406E-18
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29 0.1997981035E-16
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30 -0.2143481207E-03
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31 0.5005099806E+00
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32 0.2624630394E-02
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33 -0.3384845355E-02
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34 -0.1943404116E-16
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35 -0.8976764304E-03
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36 -0.7995743335E-03
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37 0.5743200337E-17
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38 0.1203998187E-02
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39 0.1971613823E-03
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40 0.1628678478E-03
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41 0.3609942354E-04
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42 -0.1989672713E-03
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43 -0.3186138323E-16
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44 0.1031031830E-15
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45 0.3059340393E-04
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46 -0.5005099806E+00
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47 -0.2624630394E-02
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48 0.3384845355E-02
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49 -0.1693154528E-16
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50 -0.8976764304E-03
|
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51 0.7995743335E-03
|
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52 0.5019553091E-17
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53 0.1203998187E-02
|
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54 -0.1971613823E-03
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55 -0.1628678478E-03
|
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56 -0.3609942354E-04
|
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57 0.1989672713E-03
|
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58 0.3396325647E-16
|
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59 0.1046787131E-15
|
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60 0.3059340393E-04
|
|
61 0.5005099806E+00
|
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62 0.2624630394E-02
|
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63 -0.3384845355E-02
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64 0.2026708853E-17
|
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65 -0.8976764304E-03
|
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66 0.7995743335E-03
|
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67 -0.7463206909E-17
|
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68 0.1203998187E-02
|
|
69 -0.1971613823E-03
|
|
70 0.1628678478E-03
|
|
71 0.3609942354E-04
|
|
72 -0.1989672713E-03
|
|
73 0.3109305770E-16
|
|
74 0.9962603600E-16
|
|
75 -0.3059340393E-04
|
|
76 -0.5005099806E+00
|
|
77 -0.2624630394E-02
|
|
78 0.3384845355E-02
|
|
79 0.2068377987E-17
|
|
80 -0.8976764304E-03
|
|
81 -0.7995743335E-03
|
|
82 -0.5654672234E-17
|
|
83 0.1203998187E-02
|
|
84 0.1971613823E-03
|
|
85 -0.1628678478E-03
|
|
86 -0.3609942354E-04
|
|
87 0.1989672713E-03
|
|
88 -0.2997588232E-16
|
|
89 0.9719600289E-16
|
|
90 -0.3059340393E-04
|
|
91 -0.1086362603E-14
|
|
92 0.7028264942E-15
|
|
93 -0.5927988538E-17
|
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94 -0.2191618395E-03
|
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95 0.2512330834E-15
|
|
96 0.5984469074E-15
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|
97 -0.2873993707E-15
|
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98 0.6570626676E-17
|
|
99 -0.2191618395E-03
|
|
100 0.6839483450E-16
|
|
Sym= 1
|
|
Ene= -15.7498309137247
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.6867434933E-05
|
|
2 0.1226222561E-03
|
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3 -0.3751537506E-02
|
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4 0.1661892202E-14
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5 -0.2011072003E-14
|
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6 -0.6721877947E-04
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7 -0.1154900163E-14
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8 -0.9481773309E-15
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9 0.2461529053E-02
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10 0.1494719055E-03
|
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11 0.2330131215E-03
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|
12 -0.3824850397E-03
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13 -0.9471034547E-15
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|
14 -0.1431704329E-16
|
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15 0.2940958910E-15
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|
16 -0.6867434931E-05
|
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17 0.1226222561E-03
|
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18 -0.3751537506E-02
|
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19 0.2702113048E-16
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20 -0.2309085057E-15
|
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21 0.6721877947E-04
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22 -0.8669250705E-15
|
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23 0.9959204002E-15
|
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24 -0.2461529053E-02
|
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25 0.1494719055E-03
|
|
26 0.2330131215E-03
|
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27 -0.3824850397E-03
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28 -0.6770277166E-15
|
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29 0.2223060456E-18
|
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30 0.5727021018E-15
|
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31 -0.5006134582E+00
|
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32 -0.2952813400E-02
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33 0.4345352198E-02
|
|
34 -0.1896424799E-14
|
|
35 0.7608574206E-03
|
|
36 0.9620118237E-03
|
|
37 0.2791860762E-14
|
|
38 -0.1779265286E-02
|
|
39 -0.9052839385E-03
|
|
40 -0.1671665957E-03
|
|
41 0.8800321265E-04
|
|
42 0.7916553180E-04
|
|
43 -0.2689245438E-16
|
|
44 -0.3049061802E-15
|
|
45 0.4716709246E-04
|
|
46 -0.5006134582E+00
|
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47 -0.2952813400E-02
|
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48 0.4345352198E-02
|
|
49 0.3179093655E-15
|
|
50 -0.7608574206E-03
|
|
51 0.9620118237E-03
|
|
52 -0.1560328946E-14
|
|
53 0.1779265286E-02
|
|
54 -0.9052839385E-03
|
|
55 -0.1671665957E-03
|
|
56 0.8800321265E-04
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|
57 0.7916553180E-04
|
|
58 0.4304137577E-15
|
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