12151 lines
342 KiB
Plaintext
12151 lines
342 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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N 1 7 -1.4108929722 0.0000000000 0.0000000000
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N 2 7 1.4108929722 0.0000000000 0.0000000000
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C 3 6 -0.6959255704 1.1281460217 0.0000000000
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C 4 6 -0.6959255704 -1.1281460217 0.0000000000
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C 5 6 0.6959255704 1.1281460217 0.0000000000
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C 6 6 0.6959255704 -1.1281460217 0.0000000000
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H 7 1 -1.2448060102 2.0571840290 0.0000000000
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H 8 1 -1.2448060102 -2.0571840290 0.0000000000
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H 9 1 1.2448060102 2.0571840290 0.0000000000
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H 10 1 1.2448060102 -2.0571840290 0.0000000000
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[GTO]
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1 0
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s 9 1.00
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0.9046000000E+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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2 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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3 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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4 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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|
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5 0
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s 9 1.00
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|
0.6665000000E+04 0.6920000000E-03
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|
0.1000000000E+04 0.5329000000E-02
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|
0.2280000000E+03 0.2707700000E-01
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|
0.6471000000E+02 0.1017180000E+00
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|
0.2106000000E+02 0.2747400000E+00
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|
0.7495000000E+01 0.4485640000E+00
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|
0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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|
|
s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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|
0.2106000000E+02 -0.6395500000E-01
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|
0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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|
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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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|
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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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|
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6 0
|
|
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
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
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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|
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
|
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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7 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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8 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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9 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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10 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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[MO]
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Sym= 1
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Ene= -15.6976151965753
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Spin= Alpha
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Occup= 1.99999999999998
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1 0.2125254094E-03
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2 0.8016291490E-03
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3 -0.2389650106E-02
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4 0.9328918110E-04
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5 0.6306033970E-08
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6 0.5460251998E-15
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7 -0.6159714866E-03
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8 -0.1214893090E-06
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9 0.1777205669E-14
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10 -0.8469381584E-07
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11 0.2238318187E-04
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12 -0.2229848805E-04
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13 -0.1374805039E-07
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14 0.7425183223E-15
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15 0.2277156844E-15
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16 -0.1001184797E+01
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17 -0.6323865904E-02
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18 0.1058353596E-01
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19 0.3234391125E-02
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20 -0.6149090081E-07
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21 -0.4798652367E-16
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22 -0.4563350251E-02
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23 0.4201161210E-06
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24 -0.1110414818E-14
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25 -0.4456163078E-04
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26 -0.2913013098E-03
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27 0.3358629406E-03
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28 -0.3333237523E-07
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29 0.1204522512E-15
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30 -0.3974922063E-15
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31 -0.6932547018E-04
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32 0.2403711846E-03
|
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33 0.1631380065E-02
|
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34 0.1674931589E-03
|
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35 -0.1112049643E-03
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36 -0.1066656538E-14
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37 0.5680492088E-03
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38 -0.1310236273E-02
|
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39 0.3373912613E-15
|
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40 0.5675188097E-04
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|
41 -0.9100404865E-04
|
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42 0.3425216767E-04
|
|
43 -0.1720920418E-03
|
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44 0.4632388319E-15
|
|
45 0.9182655373E-15
|
|
46 -0.6942007025E-04
|
|
47 0.2401453419E-03
|
|
48 0.1632497164E-02
|
|
49 0.1674919428E-03
|
|
50 0.1112258656E-03
|
|
51 0.9163623123E-15
|
|
52 0.5687001380E-03
|
|
53 0.1310087859E-02
|
|
54 -0.1625201493E-14
|
|
55 0.5669093932E-04
|
|
56 -0.9104082499E-04
|
|
57 0.3434988566E-04
|
|
58 0.1720839619E-03
|
|
59 0.1228413896E-14
|
|
60 0.9301541493E-16
|
|
61 -0.1122895884E-03
|
|
62 -0.1548164993E-03
|
|
63 -0.3654071044E-02
|
|
64 -0.8437046266E-05
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|
65 -0.2917080139E-04
|
|
66 -0.3248860966E-15
|
|
67 0.4480511701E-03
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|
68 0.2513984756E-02
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|
69 0.1272266174E-14
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|
70 -0.9286790420E-04
|
|
71 0.2327601017E-03
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|
72 -0.1398921975E-03
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|
73 -0.5830973572E-03
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|
74 0.3773502602E-15
|
|
75 0.6234519729E-15
|
|
76 0.1541132687E-03
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|
77 -0.1524405217E-03
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|
78 -0.3656581192E-02
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|
79 -0.8349710467E-05
|
|
80 0.2933494103E-04
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|
81 -0.1530952241E-14
|
|
82 0.4490127375E-03
|
|
83 -0.2514094363E-02
|
|
84 0.1124489403E-14
|
|
85 -0.9275968311E-04
|
|
86 0.2328274054E-03
|
|
87 -0.1400677223E-03
|
|
88 0.5831149558E-03
|
|
89 0.8369518094E-15
|
|
90 0.2878661439E-15
|
|
91 0.1396012003E-03
|
|
92 0.2907356537E-03
|
|
93 0.7474818691E-05
|
|
94 0.6754472622E-04
|
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95 -0.4777711646E-15
|
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96 0.1395979655E-03
|
|
97 0.2908228908E-03
|
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98 0.7487548510E-05
|
|
99 -0.6750244818E-04
|
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100 0.3845138362E-15
|
|
101 0.1780962199E-03
|
|
102 -0.6723007423E-03
|
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103 0.8867117580E-04
|
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104 -0.2046245031E-03
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105 -0.1037781329E-14
|
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106 0.1778353967E-03
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107 -0.6720629081E-03
|
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108 0.8868102507E-04
|
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109 0.2044948926E-03
|
|
110 -0.4400971462E-15
|
|
Sym= 1
|
|
Ene= -15.7055785638924
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.1001518305E+01
|
|
2 0.6325723049E-02
|
|
3 -0.1058643356E-01
|
|
4 0.3235444822E-02
|
|
5 -0.5001618549E-08
|
|
6 0.8153422207E-16
|
|
7 -0.4564576775E-02
|
|
8 0.1059463180E-06
|
|
9 -0.1980329403E-15
|
|
10 0.4459544537E-04
|
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11 0.2914638044E-03
|
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12 -0.3360592497E-03
|
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13 0.1216786524E-07
|
|
14 -0.7570859677E-15
|
|
15 -0.7676096821E-16
|
|
16 -0.2131346042E-03
|
|
17 -0.8021264093E-03
|
|
18 0.2391007418E-02
|
|
19 0.9334549241E-04
|
|
20 0.5621525959E-07
|
|
21 -0.1128116884E-14
|
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