%chk=000040648.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040648

0 1
 O   0.2951000     -0.5126000      0.2915000    
 O    1.353400      -3.083500      0.2506000    
 O   -2.684200      -1.815900       1.089200    
 O   -2.332300      -2.072200      -1.171100    
 N    3.793000     -0.3220000     -0.1131000    
 C    1.078900       2.215600      0.3531000    
 C  -0.3307000       1.784400      0.1143000    
 C  -0.6730000      0.4346000      9.0499997E-02
 C    2.016900      -2.019100     -0.4373000    
 C   0.9719000     -0.9917000     -0.8665000    
 C    3.087300      -1.443000      0.4926000    
 C   -1.992100      4.7899999E-02 -0.1345000    
 C   -1.313300       2.753500     -8.7899998E-02
 C   -2.974500       1.017100     -0.3369000    
 C    1.669000       2.983000     -0.8443000    
 C    1.227000       3.053200       1.636600    
 C   -2.635100       2.369900     -0.3136000    
 C   -4.399000      0.6374000     -0.5804000    
 C   -2.343200      -1.368100     -0.1559000    
 C    4.726700      0.2784000      0.8423000    
 C    4.507100     -0.7506000      -1.317700    
 C   -3.049000      -3.196100       1.198600    
 H    1.720500       1.345400      0.5073000    
 H    2.463500      -2.470000      -1.329300    
 H    1.427000     -0.1655000      -1.422900    
 H   0.2448000      -1.481900      -1.523800    
 H    3.782600      -2.241700      0.7867000    
 H    2.604400      -1.124500       1.426500    
 H   -1.073500       3.813000     -7.4600004E-02
 H    1.589100       2.393000      -1.763900    
 H    2.729800       3.198300     -0.6756000    
 H    1.159100       3.937500      -1.012400    
 H   0.8305000       2.511300       2.502500    
 H    2.282600       3.271700       1.832000    
 H   0.6973000       4.009200       1.567200    
 H   -3.387900       3.138100     -0.4692000    
 H   -4.482600      1.3000000E-02  -1.476100    
 H   -5.034000       1.516100     -0.7381000    
 H   -4.803700      9.3900003E-02  0.2796000    
 H    4.192100      0.6351000       1.729900    
 H    5.217700       1.153600      0.4023000    
 H    5.500300     -0.4280000       1.164500    
 H    3.821600      -1.012500      -2.129200    
 H    5.115800      7.2499998E-02  -1.711200    
 H    5.174800      -1.598700      -1.126900    
 H    2.024700      -3.749500      0.4773000    
 H   -2.210200      -3.832000      0.9004000    
 H   -3.293200      -3.402000       2.243900    
 H   -3.929400      -3.403100      0.5831000    


%chk=000040648-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000040648

0 1
O 0.333248 -0.364140 0.220470
O 0.996550 -3.257729 -0.168339
O -2.117235 -1.844728 1.167077
O -2.733635 -1.947420 -1.075690
N 3.752404 -0.641366 -0.054330
C 1.126866 2.440214 0.148563
C -0.325683 1.986355 -0.009775
C -0.679331 0.611654 0.024508
C 1.801165 -2.117435 -0.654102
C 0.838979 -0.991546 -1.023356
C 2.835527 -1.699899 0.418139
C -2.028342 0.185301 -0.095179
C -1.381602 2.918989 -0.159037
C -3.073226 1.132252 -0.274696
C 1.575377 3.378865 -1.000961
C 1.333265 3.120357 1.530052
C -2.722821 2.503903 -0.294848
C -4.517632 0.690239 -0.427270
C -2.330573 -1.287089 -0.085327
C 4.314495 0.161591 1.053014
C 4.805363 -1.138649 -0.963672
C -2.176306 -3.329352 1.224315
H 1.763929 1.537348 0.119842
H 2.318361 -2.417371 -1.592413
H 1.386943 -0.233586 -1.617348
H -0.002164 -1.399490 -1.616382
H 3.395859 -2.617232 0.749804
H 2.268509 -1.323060 1.285698
H -1.149722 3.990553 -0.178179
H 1.440132 2.898515 -1.987043
H 2.644564 3.638374 -0.887954
H 1.000746 4.324075 -1.003360
H 1.054950 2.438014 2.353326
H 2.390859 3.417026 1.663798
H 0.710680 4.030517 1.620119
H -3.514249 3.252269 -0.416995
H -4.644792 0.052473 -1.320659
H -5.188620 1.560548 -0.521114
H -4.852648 0.094313 0.442608
H 3.494057 0.587911 1.655875
H 4.907746 0.996876 0.638585
H 4.980226 -0.426046 1.733969
H 4.357702 -1.645700 -1.835844
H 5.401172 -0.288376 -1.340470
H 5.504918 -1.859012 -0.467230
H 1.609819 -3.931770 0.222412
H -1.316884 -3.730026 0.661700
H -2.102646 -3.568457 2.294663
H -3.122697 -3.696552 0.793135


