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Ec/mos/pyridazine_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 0.6887287099 -1.2253250788
C 2 6 0.0000000000 -0.6887287099 -1.2253250788
C 3 6 0.0000000000 1.3190902155 0.0185922013
C 4 6 0.0000000000 -1.3190902155 0.0185922013
N 5 7 0.0000000000 0.6679711884 1.1806192355
N 6 7 0.0000000000 -0.6679711884 1.1806192355
H 7 1 0.0000000000 2.3961366636 0.1021297874
H 8 1 0.0000000000 -2.3961366636 0.1021297874
H 9 1 0.0000000000 1.2647944616 -2.1377051748
H 10 1 0.0000000000 -1.2647944616 -2.1377051748
[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
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0.1000000000E+04 -0.1154000000E-02
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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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2 0
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s 9 1.00
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p 4 1.00
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p 1 1.00
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d 1 1.00
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3 0
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p 1 1.00
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d 1 1.00
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4 0
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s 1 1.00
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d 1 1.00
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s 1 1.00
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p 4 1.00
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p 1 1.00
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d 1 1.00
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6 0
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s 9 1.00
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s 1 1.00
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p 4 1.00
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0.7973000000E+00 0.5103190000E+00
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p 1 1.00
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d 1 1.00
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7 0
s 4 1.00
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0.4446000000E+00 0.4781480000E+00
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s 1 1.00
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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
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s 1 1.00
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p 1 1.00
0.7270000000E+00 0.1000000000E+01
9 0
s 4 1.00
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s 1 1.00
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p 1 1.00
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10 0
s 4 1.00
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s 1 1.00
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
[MO]
Sym= 1
Ene= -15.6813668982429
Spin= Alpha
Occup= 2.00000000000000
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Ene= -15.6913987385499
Spin= Alpha
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Sym= 1
Ene= -11.3609743445118
Spin= Alpha
Occup= 2.00000000000000
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Reference in New Issue Copy Permalink