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Ec/mos/pyrrole_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 1.1214569512 0.3316701440
C 2 6 0.0000000000 -1.1214569512 0.3316701440
C 3 6 0.0000000000 0.7121078016 -0.9816603511
C 4 6 0.0000000000 -0.7121078016 -0.9816603511
N 5 7 0.0000000000 0.0000000000 1.1162168108
H 6 1 0.0000000000 0.0000000000 2.1180708634
H 7 1 0.0000000000 2.1042649124 0.7664084755
H 8 1 0.0000000000 -2.1042649124 0.7664084755
H 9 1 0.0000000000 1.3585385384 -1.8406754933
H 10 1 0.0000000000 -1.3585385384 -1.8406754933
[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
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p 4 1.00
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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
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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
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0.1000000000E+04 0.5329000000E-02
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0.2106000000E+02 0.2747400000E+00
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0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
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0.1000000000E+04 -0.1154000000E-02
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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
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p 4 1.00
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0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
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d 1 1.00
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5 0
s 9 1.00
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0.3838000000E+01 0.2782380000E+00
0.7466000000E+00 0.1544000000E-01
0.2248000000E+00 -0.2864000000E-02
s 9 1.00
0.9046000000E+04 -0.1530000000E-03
0.1357000000E+04 -0.1208000000E-02
0.3093000000E+03 -0.5992000000E-02
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0.2856000000E+02 -0.6745900000E-01
0.1021000000E+02 -0.1580780000E+00
0.3838000000E+01 -0.1218310000E+00
0.7466000000E+00 0.5490030000E+00
0.2248000000E+00 0.5788150000E+00
s 1 1.00
0.2248000000E+00 0.1000000000E+01
p 4 1.00
0.1355000000E+02 0.3991900000E-01
0.2917000000E+01 0.2171690000E+00
0.7973000000E+00 0.5103190000E+00
0.2185000000E+00 0.4622140000E+00
p 1 1.00
0.2185000000E+00 0.1000000000E+01
d 1 1.00
0.8170000000E+00 0.1000000000E+01
6 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
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
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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
[MO]
Sym= 1
Ene= -15.7044784808687
Spin= Alpha
Occup= 1.99999999999999
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2 -0.8352892072E-03
3 0.3827387147E-02
4 -0.1037186477E-08
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Sym= 1
Ene= -11.3286385556095
Spin= Alpha
Occup= 1.99999999999999
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Ene= -11.3287345863483
Spin= Alpha
Occup= 1.99999999999999
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Sym= 1
Ene= -11.2757937781186
Spin= Alpha
Occup= 1.99999999999999
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Reference in New Issue Copy Permalink