%chk=000046644.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046644

0 1
 O    1.275600      0.3538000      0.8803000    
 O   -3.332900     -0.5415000      0.7220000    
 N    3.908800      0.6080000      9.6299998E-02
 N    1.235900      -1.786900     -8.2800001E-02
 C    3.347500     -0.7293000      0.2843000    
 C    3.369800       1.222800      -1.116000    
 C    5.368500      0.5452000      3.2200001E-02
 C    1.837000     -0.6303000      0.4096000    
 C    3.942500       2.614100      -1.327300    
 C    5.949800     -3.5200000E-02   1.310300    
 C  -0.1467000      -2.082800     -0.1433000    
 C   -1.059900      -1.153100      0.3258000    
 C  -0.5571000      -3.295600     -0.6714000    
 C   -2.422600      -1.444600      0.2652000    
 C   -1.919900      -3.587100     -0.7319000    
 C   -2.852600      -2.661700     -0.2636000    
 C   -3.161200      0.7841000      0.3606000    
 C   -2.853900       1.090200     -0.9529000    
 C   -3.301300       1.768300       1.322400    
 C   -2.681000       2.425500      -1.316900    
 C   -3.128300       3.103700      0.9583000    
 C   -2.818200       3.432400     -0.3614000    
 H    3.671500      -1.185300       1.225800    
 H    3.631200      -1.396800     -0.5388000    
 H    3.577200      0.6105000      -2.003400    
 H    2.283800       1.345900      -1.064100    
 H    5.799900       1.548000     -4.7899999E-02
 H    5.717500     -3.5000000E-02 -0.8313000    
 H    3.355500       3.137900      -2.090600    
 H    4.973600       2.594000      -1.693500    
 H    3.896500       3.217000     -0.4138000    
 H    7.031700      0.1387000       1.333400    
 H    5.807700      -1.118000       1.380900    
 H    5.524700      0.4386000       2.201800    
 H    1.844300      -2.520900     -0.4389000    
 H  -0.7755000     -0.2146000      0.7756000    
 H   0.1608000      -4.023300      -1.039100    
 H   -2.254900      -4.534600      -1.144000    
 H   -3.912900      -2.894200     -0.3139000    
 H   -2.764900      0.3270000      -1.720400    
 H   -3.542200       1.513900       2.350100    
 H   -2.444600       2.682000      -2.345400    
 H   -3.235100       3.887600       1.702400    
 H   -2.684700       4.472100     -0.6451000    


%chk=000046644-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046644

0 1
O 1.362100 0.455478 0.461032
O -3.491759 -0.541008 0.425124
N 4.215150 0.387494 -0.218546
N 1.273515 -1.789856 -0.222287
C 3.480153 -0.807579 0.198624
C 4.003108 0.734171 -1.647971
C 5.640090 0.374133 0.195375
C 1.944129 -0.620610 0.152756
C 4.259646 2.222376 -1.950381
C 5.836844 0.517329 1.717293
C -0.127033 -2.041000 -0.281984
C -1.090407 -1.068075 0.089853
C -0.539664 -3.327705 -0.724851
C -2.458515 -1.409144 0.002468
C -1.912771 -3.638137 -0.790456
C -2.886940 -2.683835 -0.430660
C -3.356850 0.872222 0.382604
C -2.705203 1.552260 -0.672002
C -4.017650 1.580180 1.409952
C -2.709015 2.964741 -0.678738
C -4.018032 2.991783 1.385979
C -3.361349 3.690130 0.345326
H 3.737299 -1.032233 1.251122
H 3.758687 -1.723994 -0.396700
H 4.627541 0.091754 -2.322092
H 2.946214 0.516509 -1.887957
H 6.131470 1.230379 -0.298836
H 6.166925 -0.546821 -0.169701
H 4.015628 2.444155 -3.005973
H 5.313443 2.512267 -1.786754
H 3.623961 2.845892 -1.299315
H 6.912419 0.615266 1.954163
H 5.456800 -0.355279 2.279585
H 5.309327 1.415308 2.081736
H 1.870271 -2.576911 -0.491106
H -0.759512 -0.088985 0.440634
H 0.208101 -4.077249 -1.012236
H -2.227067 -4.631112 -1.128811
H -3.957068 -2.902811 -0.474177
H -2.208476 0.994378 -1.471318
H -4.517972 1.018098 2.204189
H -2.201123 3.496847 -1.490618
H -4.527697 3.544534 2.182850
H -3.357820 4.785160 0.332405


