%chk=000046771.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046771

1 1
 O   1.3500000E-02 -0.2149000     -0.5197000    
 O   0.6009000      -1.662100       1.210200    
 N   -1.915500       1.752000      0.1363000    
 C   -2.283900      0.2773000     -4.3000001E-02
 C   -3.178900       2.534900      0.4821000    
 C   -1.296700       2.264900      -1.161000    
 C  -0.9032000       1.961700       1.260800    
 C   -1.288100     -0.5855000     -0.3575000    
 C   -3.591100     -4.1299999E-02  0.1290000    
 C   -1.639000      -1.925800     -0.5197000    
 C   -3.942300      -1.381700     -3.2600001E-02
 C   -2.966200      -2.323800     -0.3571000    
 C   0.9018000     -0.8405000      0.3573000    
 C    2.296400     -0.3875000      0.1210000    
 C    3.180900     -0.3713000       1.179600    
 C    2.662600      3.5999999E-03  -1.150300    
 C    4.490500      5.4800000E-02  0.9569000    
 C    3.972000      0.4299000      -1.372900    
 C    4.886300      0.4553000     -0.3194000    
 H   -3.577300       2.204300       1.447600    
 H   -2.888000       3.587000      0.5909000    
 H   -3.890700       2.486900     -0.3493000    
 H   -1.940500       1.973600      -1.997300    
 H   -1.258800       3.357900      -1.098700    
 H  -0.2780000       1.899100      -1.296400    
 H   9.3599997E-02   1.648000      0.9532000    
 H  -0.8665000       3.032000       1.489700    
 H   -1.240800       1.405300       2.140600    
 H   -4.415100      0.6102000      0.3803000    
 H  -0.8960000      -2.671100     -0.7921000    
 H   -4.975300      -1.693500      9.2799999E-02
 H   -3.240300      -3.366600     -0.4877000    
 H    2.883400     -0.6770000       2.178200    
 H    1.973900     -1.9200001E-02  -1.989400    
 H    5.201900      7.5499997E-02   1.777300    
 H    4.281100      0.7392000      -2.367100    
 H    5.905900      0.7866000     -0.4930000    


%chk=000046771-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046771

1 1
O 0.040557 -0.130627 -0.222169
O 0.741089 -1.500703 1.569289
N -2.063714 1.827838 0.121914
C -2.363003 0.335960 -0.019912
C -3.334349 2.669500 0.254070
C -1.308928 2.334239 -1.120822
C -1.223875 2.076535 1.388266
C -1.295434 -0.597824 -0.141698
C -3.696977 -0.127615 -0.032550
C -1.578014 -1.975008 -0.263761
C -3.970695 -1.506696 -0.150957
C -2.910335 -2.430844 -0.264504
C 1.070701 -0.769996 0.621632
C 2.423477 -0.368630 0.195918
C 3.504634 -0.714794 1.055817
C 2.675641 0.314914 -1.025854
C 4.821359 -0.367060 0.700536
C 3.997430 0.654576 -1.375818
C 5.069613 0.319118 -0.513285
H -3.891935 2.364252 1.151020
H -3.026582 3.721082 0.354177
H -3.953020 2.554065 -0.647171
H -1.941057 2.155669 -2.003263
H -1.117034 3.411545 -0.996640
H -0.366472 1.780224 -1.207499
H -0.261698 1.563021 1.283848
H -1.066170 3.161242 1.494073
H -1.775211 1.680191 2.253426
H -4.541731 0.558343 0.051100
H -0.749239 -2.681934 -0.353187
H -5.008944 -1.850107 -0.154997
H -3.116580 -3.500994 -0.356859
H 3.295009 -1.252344 1.986439
H 1.847924 0.547431 -1.701799
H 5.652859 -0.631259 1.361038
H 4.197858 1.170348 -2.320205
H 6.095342 0.584542 -0.790015


