%chk=000044729.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044729

0 1
 O  -7.5000003E-02  0.5088000      -2.554300    
 N   -3.655500      0.6517000      0.7227000    
 N    1.171100       2.281700      -1.780800    
 C   0.5444000      0.5273000     -0.2256000    
 C  -2.0800000E-02   1.620500      0.7199000    
 C   -2.226600      0.4660000       1.002200    
 C   -1.530300       1.762300      0.5776000    
 C  -0.3242000     -0.7430000     -0.2184000    
 C   -1.618800     -0.7661000      0.3500000    
 C    1.996700      0.2611000      0.2287000    
 C   0.4997000       1.090400      -1.637400    
 C   0.1727000      -1.918200     -0.8258000    
 C   -2.326600      -1.985200      0.3703000    
 C    2.235500     -0.2483000       1.498800    
 C    3.047200      0.5343000     -0.6378000    
 C   -3.875500      0.7881000     -0.7146000    
 C   -4.161900       1.821200       1.435700    
 C  -0.5602000      -3.102700     -0.8237000    
 C   -1.805800      -3.138800     -0.2148000    
 C    3.546800     -0.4883000       1.909200    
 C    4.358600      0.2942000     -0.2276000    
 C    4.608400     -0.2171000       1.046000    
 H   0.4489000       2.600400      0.5791000    
 H   0.1735000       1.374000       1.772700    
 H   -2.087900      0.3249000       2.083600    
 H   -1.812200       2.602500       1.222700    
 H   -1.726300       2.069100     -0.4532000    
 H    1.149500      -1.921100      -1.304500    
 H   -3.304000      -2.044900      0.8441000    
 H    1.424200     -0.4805000       2.182500    
 H    2.943600      0.8445000      -1.668900    
 H   -4.952900      0.6972000     -0.9036000    
 H   -3.417300     -3.3000000E-03  -1.315400    
 H   -3.585400       1.756400      -1.135400    
 H   -5.258300       1.790400       1.426300    
 H   -3.880600       2.784400      0.9959000    
 H   -3.871900       1.808700       2.492700    
 H  -0.1534000      -3.995400      -1.288900    
 H   -2.377000      -4.062200     -0.1961000    
 H    1.205300       2.740800      -2.685300    
 H    1.662300       2.755900      -1.030900    
 H    3.741200     -0.8907000       2.899000    
 H    5.185200      0.4854000     -0.9059000    
 H    5.629100     -0.4094000       1.363400    


%chk=000044729-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000044729

0 1
O -0.444416 1.048288 -2.264805
N -3.727589 0.689433 0.429933
N 1.273567 2.432729 -1.584616
C 0.594613 0.597044 -0.031054
C 0.008073 1.568405 1.050398
C -2.330687 0.578487 0.937064
C -1.477335 1.868565 0.781897
C -0.272597 -0.687776 -0.061860
C -1.634916 -0.665655 0.354249
C 2.083654 0.271903 0.243851
C 0.434024 1.344369 -1.404798
C 0.275214 -1.905500 -0.538995
C -2.397164 -1.859398 0.286418
C 2.586806 0.167325 1.567190
C 2.979145 -0.007572 -0.825679
C -3.852400 0.952547 -1.018652
C -4.594909 1.555603 1.244695
C -0.492667 -3.084905 -0.606184
C -1.843100 -3.062778 -0.190170
C 3.932468 -0.185487 1.813404
C 4.324599 -0.361153 -0.584944
C 4.811141 -0.449701 0.738904
H 0.600211 2.502248 1.077157
H 0.094905 1.095225 2.047043
H -2.436940 0.391881 2.029717
H -1.836949 2.636215 1.492494
H -1.602921 2.282241 -0.235175
H 1.322876 -1.938523 -0.852580
H -3.447515 -1.802936 0.592898
H 1.929042 0.351192 2.422175
H 2.621462 0.049161 -1.860318
H -4.881925 0.712571 -1.344258
H -3.148016 0.315403 -1.577876
H -3.645229 2.013004 -1.302652
H -5.646078 1.421484 0.927911
H -4.361033 2.647377 1.164247
H -4.519696 1.268021 2.309987
H -0.040271 -4.010991 -0.978710
H -2.454268 -3.971386 -0.236184
H 1.173608 2.984271 -2.436561
H 2.043058 2.630098 -0.946613
H 4.292235 -0.257948 2.846088
H 4.988859 -0.572421 -1.430602
H 5.854563 -0.723957 0.929770


