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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|
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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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|
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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
|
|
0.2280000000E+03 0.2707700000E-01
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|
0.6471000000E+02 0.1017180000E+00
|
|
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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|
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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
|
|
0.6665000000E+04 0.6920000000E-03
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|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
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
|
|
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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|
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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|
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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= -15.6878484509516
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Spin= Alpha
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Occup= 1.99999999999998
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1 0.2196882504E-03
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2 0.9413783288E-03
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3 -0.2097578886E-02
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4 0.1196088367E-03
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5 0.1274924488E-04
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6 0.1195805086E-08
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7 -0.6905341166E-03
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8 -0.2536631289E-05
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9 0.1016985247E-09
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10 -0.2131690192E-04
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11 0.4350647351E-04
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12 -0.2218958119E-04
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13 0.5350692939E-06
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14 0.8156648332E-11
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15 -0.8596788259E-11
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16 -0.1001262411E+01
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17 0.7536730565E-02
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18 0.9992222982E-02
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19 0.8901841178E-02
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20 -0.5379934647E-04
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21 -0.1258275531E-09
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22 -0.3607184274E-02
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23 0.2950575583E-05
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24 -0.6611488011E-09
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25 -0.2058008658E-03
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26 -0.1370170598E-03
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27 0.3428179160E-03
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28 0.2833029436E-05
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29 0.3051776421E-10
|
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30 0.2542906902E-10
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31 -0.6437114307E-04
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32 0.3562635070E-03
|
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33 0.2180882073E-02
|
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34 0.2206266683E-03
|
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35 -0.7654452610E-04
|
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36 0.4677827556E-09
|
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37 0.8766502383E-03
|
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38 -0.1018147759E-02
|
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39 -0.6883430826E-10
|
|
40 0.5304485064E-04
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41 -0.1113331364E-03
|
|
42 0.5828828357E-04
|
|
43 -0.2270312439E-03
|
|
44 -0.6672334521E-10
|
|
45 -0.8650186094E-10
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|
46 -0.6140117036E-04
|
|
47 0.3335742903E-03
|
|
48 0.2167215774E-02
|
|
49 0.2283523581E-03
|
|
50 0.7621825428E-04
|
|
51 0.6750015007E-09
|
|
52 0.8654927279E-03
|
|
53 0.1017887560E-02
|
|
54 -0.9640097836E-11
|
|
55 0.5246115400E-04
|
|
56 -0.1115247591E-03
|
|
57 0.5906360294E-04
|
|
58 0.2322975010E-03
|
|
59 -0.3117264527E-10
|
|
60 0.3611475035E-10
|
|
61 -0.3054823278E-03
|
|
62 0.7410612444E-03
|
|
63 -0.4392114896E-02
|
|
64 0.1318046232E-02
|
|
65 -0.1391195430E-02
|
|
66 -0.7803069861E-09
|
|
67 0.2624127637E-03
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|
68 0.2609989847E-02
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|
69 0.2272258745E-09
|
|
70 0.1879371407E-04
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|
71 0.2107017431E-03
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|
72 -0.2294954550E-03
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|
73 -0.1057947289E-02
|
|
74 0.4238899732E-10
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|
75 0.2830365846E-10
|
|
76 -0.5446644932E-04
|
|
77 0.7901364394E-03
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|
78 -0.4395837917E-02
|
|
79 0.1352027762E-02
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|
80 0.1465719135E-02
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|
81 -0.8162485044E-09
|
|
82 0.2311789173E-03
|
|
83 -0.2626136392E-02
|
|
84 0.1234401829E-09
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|
85 0.1957984757E-04
|
|
86 0.2120403016E-03
|
|
87 -0.2316201470E-03
|
|
88 0.1064343527E-02
|
|
89 -0.3871120244E-11
|
|
90 -0.7347580921E-10
|
|
91 0.2278769631E-04
|
|
92 0.1602437506E-03
|
|
93 0.1887969051E-04
|
|
94 0.8200717357E-04
|
|
95 0.2314163885E-10
|
|
96 0.1545413702E-04
|
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97 0.1646657363E-03
|
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98 0.1840636042E-04
|
|
99 -0.8328817355E-04
|
|
100 0.8823753689E-11
|
|
101 -0.5821692307E-03
|
|
102 -0.5378628981E-03
|
|
103 0.7260690557E-04
|
|
104 -0.2587430961E-03
|
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105 0.4193525004E-10
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106 -0.6041045496E-03
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107 -0.5313568449E-03
|
|
108 0.7330862073E-04
|
|
109 0.2594754401E-03
|
|
110 -0.1143701751E-10
|
|
Sym= 1
|
|
Ene= -15.6978519394368
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.1001609479E+01
|
|
2 -0.7209435475E-02
|
|
3 -0.1007968444E-01
|
|
4 0.8849972282E-02
|
|
5 0.2808736163E-04
|
|
6 -0.1796734812E-09
|
|
7 -0.3621690539E-02
|
|
8 0.3982022769E-06
|
|
9 -0.7530696068E-09
|
|
10 0.2029978365E-03
|
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11 0.1415552529E-03
|
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12 -0.3445530786E-03
|
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13 0.1250784078E-05
|
|
14 0.3180618094E-10
|
|
15 0.7230328330E-11
|
|
16 -0.2213829708E-03
|
|
17 -0.9402015129E-03
|
|
18 0.2106171285E-02
|
|
19 0.1268828193E-03
|
|
20 -0.1251366612E-04
|
|
21 0.1209757321E-08
|
|
22 -0.6919911219E-03
|
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