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Ec/mos/benzene_opt.mol

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Added optimized MOs
2021-06-21 14:43:56 +02:00
[Molden Format]
[Atoms] Angs
C 1 6 0.0000000000 1.3925032909 0.0000000000
C 2 6 -1.2059432273 0.6962516504 0.0000000000
C 3 6 -1.2059432273 -0.6962516504 0.0000000000
C 4 6 0.0000000000 -1.3925032909 0.0000000000
C 5 6 1.2059432273 -0.6962516504 0.0000000000
C 6 6 1.2059432273 0.6962516504 0.0000000000
H 7 1 -2.1417169251 1.2365208396 0.0000000000
H 8 1 -2.1417169251 -1.2365208396 0.0000000000
H 9 1 0.0000000000 -2.4730416891 0.0000000000
H 10 1 2.1417169251 -1.2365208396 0.0000000000
H 11 1 2.1417169251 1.2365208396 0.0000000000
H 12 1 0.0000000000 2.4730416891 0.0000000000
[GTO]
1 0
s 9 1.00
0.6665000000E+04 0.6920000000E-03
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
0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
0.6665000000E+04 -0.1460000000E-03
0.1000000000E+04 -0.1154000000E-02
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
0.5215000000E+00 0.5445290000E+00
0.1596000000E+00 0.5804960000E+00
s 1 1.00
0.1596000000E+00 0.1000000000E+01
p 4 1.00
0.9439000000E+01 0.3810900000E-01
0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
0.1517000000E+00 0.1000000000E+01
d 1 1.00
0.5500000000E+00 0.1000000000E+01
2 0
s 9 1.00
0.6665000000E+04 0.6920000000E-03
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
0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
0.6665000000E+04 -0.1460000000E-03
0.1000000000E+04 -0.1154000000E-02
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
0.5215000000E+00 0.5445290000E+00
0.1596000000E+00 0.5804960000E+00
s 1 1.00
0.1596000000E+00 0.1000000000E+01
p 4 1.00
0.9439000000E+01 0.3810900000E-01
0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
0.1517000000E+00 0.1000000000E+01
d 1 1.00
0.5500000000E+00 0.1000000000E+01
3 0
s 9 1.00
0.6665000000E+04 0.6920000000E-03
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
0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
0.6665000000E+04 -0.1460000000E-03
0.1000000000E+04 -0.1154000000E-02
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
0.5215000000E+00 0.5445290000E+00
0.1596000000E+00 0.5804960000E+00
s 1 1.00
0.1596000000E+00 0.1000000000E+01
p 4 1.00
0.9439000000E+01 0.3810900000E-01
0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
0.1517000000E+00 0.1000000000E+01
d 1 1.00
0.5500000000E+00 0.1000000000E+01
4 0
s 9 1.00
0.6665000000E+04 0.6920000000E-03
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
0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
0.6665000000E+04 -0.1460000000E-03
0.1000000000E+04 -0.1154000000E-02
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
0.5215000000E+00 0.5445290000E+00
0.1596000000E+00 0.5804960000E+00
s 1 1.00
0.1596000000E+00 0.1000000000E+01
p 4 1.00
0.9439000000E+01 0.3810900000E-01
0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
0.1517000000E+00 0.1000000000E+01
d 1 1.00
0.5500000000E+00 0.1000000000E+01
5 0
s 9 1.00
0.6665000000E+04 0.6920000000E-03
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
0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
0.6665000000E+04 -0.1460000000E-03
0.1000000000E+04 -0.1154000000E-02
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
0.5215000000E+00 0.5445290000E+00
0.1596000000E+00 0.5804960000E+00
s 1 1.00
0.1596000000E+00 0.1000000000E+01
p 4 1.00
0.9439000000E+01 0.3810900000E-01
0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
0.1517000000E+00 0.1000000000E+01
d 1 1.00
0.5500000000E+00 0.1000000000E+01
6 0
s 9 1.00
0.6665000000E+04 0.6920000000E-03
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
0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
0.6665000000E+04 -0.1460000000E-03
0.1000000000E+04 -0.1154000000E-02
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
0.5215000000E+00 0.5445290000E+00
0.1596000000E+00 0.5804960000E+00
s 1 1.00
0.1596000000E+00 0.1000000000E+01
p 4 1.00
0.9439000000E+01 0.3810900000E-01
0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
0.1517000000E+00 0.1000000000E+01
d 1 1.00
0.5500000000E+00 0.1000000000E+01
7 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
8 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
9 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
10 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
11 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
12 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
[MO]
Sym= 1
Ene= -11.3047383638556
Spin= Alpha
Occup= 1.99999999999998
1 0.3695811074E-03
2 0.2440926823E-02
3 -0.4294450572E-02
4 -0.2539267801E-02
5 -0.1506493767E-02
6 0.8327454284E-10
7 0.1786158278E-02
8 0.2101865428E-02
9 -0.3243754212E-09
10 0.3599351932E-03
11 0.6593743959E-04
12 -0.4258895838E-03
13 0.2801184407E-03
14 0.2765383534E-10
15 0.1611604615E-09
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18 0.1107588630E-01
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20 0.4719056016E-03
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22 0.2315042922E-02
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24 0.5858951911E-09
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27 0.4933195623E-03
28 0.1344656968E-03
29 0.2588421804E-09
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31 0.3277842305E-03
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67 0.5334807331E-03
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84 0.1422465388E-09
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87 0.9554246689E-04
88 0.4328439777E-04
89 0.1089258066E-09
90 0.2219683003E-09
91 0.5773734553E-02
92 -0.2917734832E-02
93 0.7802915991E-03
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95 -0.4740474558E-10
96 -0.9530457163E-03
97 -0.2946933663E-03
98 -0.1261276577E-03
99 -0.2523875805E-04
100 0.3178571862E-10
101 0.2177802836E-03
102 0.1910012378E-04
103 0.3886865351E-06
104 -0.3694707375E-05
105 -0.3819844920E-10
106 0.4813967656E-04
107 -0.2212810455E-03
108 -0.1589051250E-04
109 0.8631032161E-05
110 -0.6397764331E-10
111 0.1751968723E-03
112 0.2884398427E-04
113 0.3994246524E-05
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115 0.3850373445E-10
116 -0.9462896623E-03
117 -0.2964129406E-03
118 -0.4437809002E-04
119 0.1189492985E-03
120 0.8985265292E-10
Sym= 1
Ene= -11.3062284595454
Spin= Alpha
Occup= 1.99999999999998
1 0.1251220031E-03
2 -0.1531549678E-03
3 0.7690626168E-03
4 -0.3316705312E-03
5 0.3958618849E-04
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97 0.1414971950E-04
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100 0.5956845462E-12
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115 0.8934780149E-12
116 0.1566028329E-03
117 0.3041017238E-04
118 0.2594655709E-05
119 0.6332446806E-05
120 -0.1510813327E-09
Sym= 1
Ene= -11.3077841032187
Spin= Alpha
Occup= 1.99999999999998
1 0.6803736502E-04
2 -0.1134992269E-03
3 0.8259321915E-03
4 0.3117362102E-03
5 0.8817904729E-04
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Ene= 1.91391334149712
Spin= Alpha
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Sym= 1
Ene= 1.18888885884779
Spin= Alpha
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Reference in New Issue Copy Permalink