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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|
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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
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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= -15.7616591089195
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Spin= Alpha
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Occup= 2.00000000000000
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1 -0.4427461482E-10
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2 -0.1927361065E-09
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3 0.5274215634E-09
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4 -0.1353461833E-14
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5 0.1323681150E-03
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6 0.1201902809E-09
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7 0.1726208918E-14
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8 -0.1625798009E-02
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9 -0.5304194713E-10
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10 0.2267573238E-11
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11 0.6637566744E-11
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12 -0.8905189543E-11
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13 -0.4320873147E-15
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14 0.1054991815E-15
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15 -0.4426562613E-03
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16 -0.4094325251E-10
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17 -0.1785552072E-09
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18 0.5283990010E-09
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19 -0.5534209811E-15
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20 0.1323681150E-03
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21 -0.1146649778E-09
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22 0.3199945560E-15
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23 -0.1625798009E-02
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24 0.2210804411E-10
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25 -0.8584725932E-14
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26 0.1105792019E-10
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27 -0.1104938502E-10
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28 -0.7728274883E-15
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29 0.5911424725E-15
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30 0.4426562613E-03
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31 -0.5005115694E+00
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32 -0.2562296826E-02
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33 0.3153165091E-02
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34 -0.1114243817E-15
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35 0.1634296611E-02
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36 0.8899059179E-03
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37 -0.6510811743E-16
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38 -0.1680389994E-02
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39 -0.3289296365E-03
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40 -0.2746550912E-05
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41 -0.2220112715E-03
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42 0.2247578225E-03
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43 -0.8189630188E-15
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44 -0.2891233154E-17
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45 -0.1112647320E-04
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46 0.5005115694E+00
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47 0.2562296636E-02
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48 -0.3153164969E-02
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49 -0.5616336076E-15
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50 0.1634296657E-02
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51 -0.8899059170E-03
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52 0.9655586994E-16
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53 -0.1680389996E-02
|
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54 0.3289296291E-03
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55 0.2746582280E-05
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56 0.2220112513E-03
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57 -0.2247578335E-03
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58 0.3084388219E-15
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|
59 -0.4135338944E-16
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|
60 -0.1112649303E-04
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61 -0.5005115694E+00
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62 -0.2562296825E-02
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63 0.3153165108E-02
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64 -0.3528870771E-15
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65 0.1634296607E-02
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66 -0.8899059201E-03
|
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67 0.6171258935E-15
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|
68 -0.1680389975E-02
|
|
69 0.3289296671E-03
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|
70 -0.2746552032E-05
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|
71 -0.2220112713E-03
|
|
72 0.2247578233E-03
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|
73 0.2778597118E-15
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|
74 -0.3375162833E-15
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|
75 0.1112647332E-04
|
|
76 0.5005115694E+00
|
|
77 0.2562296637E-02
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|
78 -0.3153164952E-02
|
|
79 -0.4823214769E-15
|
|
80 0.1634296662E-02
|
|
81 0.8899059149E-03
|
|
82 0.2632141060E-15
|
|
83 -0.1680390014E-02
|
|
84 -0.3289295986E-03
|
|
85 0.2746581160E-05
|
|
86 0.2220112516E-03
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|
87 -0.2247578327E-03
|
|
88 -0.7515336923E-15
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89 0.4295831198E-15
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90 0.1112649290E-04
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91 -0.1984439876E-09
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92 0.1330871408E-09
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93 -0.9842181163E-15
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94 0.2624333695E-03
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95 -0.3031840461E-10
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96 -0.2162767264E-09
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97 0.1290095361E-09
|
|
98 0.5221952843E-15
|
|
99 0.2624333695E-03
|
|
100 0.3100379520E-10
|
|
Sym= 1
|
|
Ene= -15.7608429542826
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.1680093074E-04
|
|
2 -0.2050580472E-03
|
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3 0.3579656236E-02
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4 0.7547034797E-16
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5 -0.2595803388E-09
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6 0.1992444952E-03
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7 0.3719955772E-15
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8 0.2585393191E-09
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9 -0.2529712249E-02
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10 -0.2498452614E-04
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11 -0.3999151053E-03
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12 0.4248996639E-03
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13 -0.3330962633E-15
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14 0.1245374791E-16
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|
15 -0.1557432900E-10
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16 0.1680093074E-04
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17 -0.2050580472E-03
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18 0.3579656236E-02
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19 -0.7349441021E-16
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20 -0.3577745440E-09
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21 -0.1992444952E-03
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22 0.3104131248E-15
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23 0.2456934304E-09
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|
24 0.2529712249E-02
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|
25 -0.2498452614E-04
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|
26 -0.3999151053E-03
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27 0.4248996639E-03
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|
28 -0.5160948676E-16
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29 -0.2182078282E-15
|
|
30 0.5091127746E-10
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|
31 0.5005926791E+00
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|
32 0.2804569174E-02
|
|
33 -0.4088204313E-02
|
|
34 0.6000892097E-15
|
|
35 -0.1445162395E-02
|
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36 -0.1016529263E-02
|
|
37 -0.6559597223E-15
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38 0.2195848326E-02
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|
39 0.1013456368E-02
|
|
40 -0.9617306736E-05
|
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41 0.7569958858E-04
|
|
42 -0.6608443124E-04
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43 -0.3764254098E-15
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44 0.3731293883E-15
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45 -0.7961093987E-04
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46 0.5005926791E+00
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47 0.2804569363E-02
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48 -0.4088204585E-02
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49 -0.3620410173E-15
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50 0.1445162390E-02
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51 -0.1016529297E-02
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52 0.1092531100E-15
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53 -0.2195848448E-02
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54 0.1013456380E-02
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55 -0.9617343456E-05
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56 0.7569960785E-04
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|
Occup= 2.053293478437680E-004
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Sym= 1
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Ene= 1.49172131504975
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Spin= Alpha
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Occup= 2.049925883061540E-004
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Sym= 1
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Ene= 3.14292140335334
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Spin= Alpha
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Occup= 1.521306163035040E-004
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Sym= 1
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Spin= Alpha
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Occup= 1.313687874814080E-004
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