[MOLDEN FORMAT]
[N_ATOMS]
2
[ATOMS] (AU)
N 1 7 0.00000000 0.00000000 -1.03715729
N 2 7 0.00000000 0.00000000 1.03715729
[CHARGE] (MULLIKEN)
-1.3322676295501878E-013
-1.3322676295501878E-013
[GTO] (AU)
1
s 10
0.114200000E+05 0.522999656E-03
0.171200000E+04 0.404499734E-02
0.389300000E+03 0.207749863E-01
0.110000000E+03 0.807269469E-01
0.355700000E+02 0.233073847E+00
0.125400000E+02 0.433500715E+00
0.464400000E+01 0.347471771E+00
0.129300000E+01 0.412619729E-01
0.511800000E+00 -0.850799440E-02
0.178700000E+00 0.238399843E-02
s 10
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0.171200000E+04 -0.894999645E-03
0.389300000E+03 -0.462399817E-02
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0.355700000E+02 -0.573389773E-01
0.125400000E+02 -0.132075948E+00
0.464400000E+01 -0.172509932E+00
0.129300000E+01 0.151813940E+00
0.511800000E+00 0.599943762E+00
0.178700000E+00 0.387461846E+00
s 1
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s 1
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s 1
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p 5
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0.594800000E+01 0.917640216E-01
0.174200000E+01 0.298683070E+00
0.555000000E+00 0.498487117E+00
0.172500000E+00 0.337023079E+00
p 1
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p 1
0.172500000E+00 0.100000000E+01
p 1
0.491000000E-01 0.100000000E+01
d 1
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d 1
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d 1
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f 1
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f 1
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2
s 10
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0.389300000E+03 0.207749863E-01
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0.355700000E+02 0.233073847E+00
0.125400000E+02 0.433500715E+00
0.464400000E+01 0.347471771E+00
0.129300000E+01 0.412619729E-01
0.511800000E+00 -0.850799440E-02
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s 10
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0.171200000E+04 -0.894999645E-03
0.389300000E+03 -0.462399817E-02
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0.355700000E+02 -0.573389773E-01
0.125400000E+02 -0.132075948E+00
0.464400000E+01 -0.172509932E+00
0.129300000E+01 0.151813940E+00
0.511800000E+00 0.599943762E+00
0.178700000E+00 0.387461846E+00
s 1
0.129300000E+01 0.100000000E+01
s 1
0.178700000E+00 0.100000000E+01
s 1
0.576000000E-01 0.100000000E+01
p 5
0.266300000E+02 0.146700034E-01
0.594800000E+01 0.917640216E-01
0.174200000E+01 0.298683070E+00
0.555000000E+00 0.498487117E+00
0.172500000E+00 0.337023079E+00
p 1
0.555000000E+00 0.100000000E+01
p 1
0.172500000E+00 0.100000000E+01
p 1
0.491000000E-01 0.100000000E+01
d 1
0.165400000E+01 0.100000000E+01
d 1
0.469000000E+00 0.100000000E+01
d 1
0.151000000E+00 0.100000000E+01
f 1
0.109300000E+01 0.100000000E+01
f 1
0.364000000E+00 0.100000000E+01
[MO]
Sym= 1ag
Ene= -15.6840
Spin= Alpha
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Sym= 2ag
Ene= -1.4720
Spin= Alpha
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Sym= 3ag
Ene= -0.6343
Spin= Alpha
Occup= 2.00000
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Sym= 4ag
Ene= 0.0920
Spin= Alpha
Occup= 0.00000
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Sym= 5ag
Ene= 0.1564
Spin= Alpha
Occup= 0.00000
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Sym= 6ag
Ene= 0.4137
Spin= Alpha
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Sym= 7ag
Ene= 0.4323
Spin= Alpha
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Ene= 0.4834
Spin= Alpha
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Ene= 0.8250
Spin= Alpha
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