%chk=000046979.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046979

1 1
 O   -1.339000      4.6999998E-02  0.5779000    
 O   -3.848900     -0.8311000       1.125900    
 O   -1.612800     -0.4929000      -1.662300    
 N    3.383600     -0.9200000      0.1485000    
 N   -3.335400     -0.8807000     -0.1845000    
 C    2.215100      6.5300003E-02  6.6900000E-02
 C    4.385000     -0.4093000       1.180600    
 C    4.031300      -1.028800      -1.229100    
 C    2.933000      -2.316100      0.5732000    
 C   0.9845000     -0.4173000      0.3631000    
 C    2.510100       1.337200     -0.2944000    
 C  -8.0300003E-02  0.4809000      0.2889000    
 C   0.1503000       1.807200     -7.6800004E-02
 C    1.445400       2.235200     -0.3685000    
 C  -0.9772000       2.782100     -0.1619000    
 C   -2.071300     -0.4541000     -0.5217000    
 C   -4.277300      -1.428100      -1.141300    
 C   -4.496100      0.4237000       1.315500    
 H    3.865700     -0.2693000       2.134100    
 H    5.173400      -1.161000       1.289500    
 H    4.832800      0.5268000      0.8360000    
 H    4.484400     -7.2800003E-02  -1.505100    
 H    4.814500      -1.792100      -1.176700    
 H    3.266100      -1.324600      -1.954000    
 H    2.247000      -2.725700     -0.1756000    
 H    3.822100      -2.956000      0.6099000    
 H    2.499400      -2.273500       1.577800    
 H   0.7427000      -1.430400      0.6528000    
 H    3.506100       1.693600     -0.5269000    
 H    1.641100       3.264800     -0.6567000    
 H   -1.575200       2.761600      0.7553000    
 H  -0.6173000       3.809000     -0.2870000    
 H   -1.620100       2.546600      -1.015900    
 H   -4.618200      -2.402600     -0.7804000    
 H   -3.814400      -1.546600      -2.124200    
 H   -5.134200     -0.7559000      -1.231600    
 H   -5.407000      0.4855000      0.7131000    
 H   -3.827600       1.256800       1.076900    
 H   -4.778100      0.5023000       2.369200    


%chk=000046979-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046979

1 1
O -1.421310 0.030783 0.319403
O -3.668179 -1.126866 0.978988
O -1.978722 0.076186 -1.989087
N 3.428827 -0.941872 0.285327
N -3.524280 -0.633692 -0.373856
C 2.255021 0.014838 0.060554
C 4.366604 -0.366265 1.356823
C 4.197275 -1.123918 -1.032507
C 2.978255 -2.324193 0.756527
C 0.929404 -0.407586 0.261123
C 2.533690 1.331854 -0.367597
C -0.120494 0.505009 0.024207
C 0.108748 1.839214 -0.401588
C 1.462155 2.220679 -0.587765
C -1.025147 2.806605 -0.641703
C -2.306690 -0.173077 -0.805755
C -4.580974 -1.075165 -1.294363
C -4.166168 -0.048245 1.876960
H 3.794524 -0.234818 2.286868
H 5.201555 -1.067184 1.512128
H 4.751399 0.606060 1.021791
H 4.575592 -0.150151 -1.370916
H 5.036832 -1.816119 -0.862321
H 3.506475 -1.530670 -1.785453
H 2.331433 -2.780257 -0.006343
H 3.876028 -2.944904 0.897205
H 2.440313 -2.230203 1.710609
H 0.647472 -1.409510 0.590051
H 3.555037 1.690688 -0.531907
H 1.681993 3.242259 -0.914047
H -1.788203 2.735517 0.153661
H -0.663059 3.846119 -0.687048
H -1.528583 2.570549 -1.597120
H -4.637671 -2.177683 -1.312002
H -4.341847 -0.702906 -2.302238
H -5.552773 -0.664970 -0.972483
H -5.113641 0.373917 1.497264
H -3.401297 0.738994 1.991648
H -4.336393 -0.562313 2.835461


