%chk=000046946.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046946

1 1
 O    2.046000      0.1929000      0.7628000    
 O    2.290000     -0.6542000      -1.376600    
 N   -2.725500     -0.5323000      0.4035000    
 N    4.010600     -0.9582000      0.1584000    
 C   -2.548700      -1.799000     -0.4292000    
 C   -4.015100      0.1536000     -4.3200001E-02
 C   -1.497800      0.3607000      0.2085000    
 C   -2.855800     -0.8706000       1.885800    
 C   -2.439900      -1.423300      -1.890800    
 C   -5.177500     -0.7952000      0.1522000    
 C  -0.3010000     -0.1524000      0.5822000    
 C   -1.711100       1.588900     -0.3216000    
 C   0.8179000      0.6613000      0.4042000    
 C  -0.5924000       2.402600     -0.4996000    
 C   0.6722000       1.938800     -0.1369000    
 C    1.858400       2.823600     -0.3340000    
 C    2.755200     -0.4933000     -0.2488000    
 C    4.859800      -1.684900     -0.7746000    
 C    4.554800     -0.7589000       1.497800    
 H   -1.638300      -2.310400     -9.7300000E-02
 H   -3.363200      -2.500900     -0.2323000    
 H   -4.172300       1.032700      0.5950000    
 H   -3.960100      0.4674000      -1.089300    
 H   -3.146100      3.2200001E-02   2.432300    
 H   -3.588600      -1.668900       2.022400    
 H   -1.906400      -1.250400       2.272600    
 H   -2.167100      -2.323800      -2.455200    
 H   -3.388100      -1.091800      -2.322000    
 H   -1.666900     -0.6854000      -2.117900    
 H   -6.095400     -0.2523000     -0.1095000    
 H   -5.168200      -1.659500     -0.5157000    
 H   -5.332600      -1.126200       1.180500    
 H  -0.1629000      -1.142300       1.000700    
 H   -2.657200       2.017500     -0.6185000    
 H  -0.7212000       3.395800     -0.9221000    
 H    2.470000       2.458400      -1.165200    
 H    1.562500       3.853600     -0.5614000    
 H    2.470300       2.859900      0.5736000    
 H    4.384500      -1.794700      -1.752500    
 H    5.063900      -2.678300     -0.3646000    
 H    5.799200      -1.137700     -0.8952000    
 H    5.490700     -0.1986000       1.414800    
 H    4.753400      -1.737900       1.943700    
 H    3.869800     -0.2082000       2.145000    


%chk=000046946-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046946

1 1
O 2.216004 0.319745 0.217591
O 1.829542 -2.027624 0.365981
N -2.696964 -0.627258 0.204243
N 3.998396 -1.130766 0.361083
C -2.559932 -1.653600 -0.962891
C -4.070618 0.091978 0.131687
C -1.538811 0.380243 0.146945
C -2.609088 -1.390670 1.532325
C -2.670996 -1.028843 -2.354866
C -5.294921 -0.830266 0.131618
C -0.234779 -0.153893 0.207455
C -1.755460 1.767305 0.051074
C 0.869101 0.726265 0.166402
C -0.628086 2.622635 0.013234
C 0.696129 2.139996 0.067213
C 1.889069 3.066790 0.024145
C 2.635880 -1.058690 0.321271
C 4.629134 -2.463158 0.468391
C 4.915738 0.024277 0.305646
H -1.577780 -2.132191 -0.826929
H -3.336513 -2.417422 -0.793134
H -4.098131 0.770891 1.000466
H -4.053086 0.699970 -0.785711
H -2.720963 -0.672679 2.358451
H -3.403167 -2.149867 1.569330
H -1.628314 -1.879388 1.603468
H -2.431773 -1.808138 -3.099366
H -3.685858 -0.662659 -2.583903
H -1.949930 -0.206211 -2.495064
H -6.190176 -0.184956 0.085912
H -5.336692 -1.494687 -0.747285
H -5.389324 -1.437258 1.046777
H -0.018596 -1.221403 0.283867
H -2.748231 2.216613 0.004801
H -0.789691 3.702849 -0.061184
H 2.541675 2.833720 -0.836860
H 1.573785 4.119436 -0.054370
H 2.509806 2.956215 0.931894
H 3.848368 -3.235696 0.507169
H 5.242655 -2.517522 1.385941
H 5.279826 -2.645182 -0.406181
H 5.588117 -0.074053 -0.566500
H 5.533874 0.055916 1.221774
H 4.350580 0.959536 0.220092


