%chk=000047405.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047405

0 1
 O    5.230700      -3.103400     -1.4800000E-02
 O    3.383800     -0.1052000      0.8106000    
 O   -4.938500       1.003600      -1.087300    
 O  -0.9069000       1.812500       1.373600    
 N    1.670200      -2.124500     -0.3557000    
 N   -1.154700      -1.790700     -9.6299998E-02
 N   0.2356000       3.471100      0.1478000    
 C   0.8022000      -2.201700      -1.537100    
 C   0.9642000      -2.652300      0.8181000    
 C  -0.4761000      -1.385100      -1.333600    
 C  -0.3096000      -1.851500       1.100200    
 C    2.912000      -2.863000     -0.5825000    
 C    4.053800      -2.353800      0.3004000    
 C   -2.518000      -1.501800      3.0900000E-02
 C    4.355100     -0.8698000      0.1032000    
 C   -3.055000     -0.3792000     -0.5992000    
 C   -3.339900      -2.336600      0.7880000    
 C   -4.413900     -9.1600001E-02 -0.4724000    
 C   -4.698900      -2.048900      0.9150000    
 C   -5.235900     -0.9264000      0.2847000    
 C    3.085800       1.131300      0.3037000    
 C    1.812400       1.671200      0.4842000    
 C    4.056100       1.851200     -0.3935000    
 C    1.509300       2.930800     -3.2699998E-02
 C   -6.335300       1.238000     -0.9156000    
 C    3.753000       3.110900     -0.9103000    
 C    2.479600       3.650600     -0.7298000    
 C  -0.8588000       2.902900      0.8134000    
 C   -2.062300       3.811300      0.7872000    
 H   0.5425000      -3.245800      -1.758500    
 H    1.322100      -1.799700      -2.415300    
 H    1.597100      -2.594800       1.710500    
 H   0.7029000      -3.709300      0.6718000    
 H   -1.120600      -1.548900      -2.206500    
 H  -0.2236000     -0.3177000      -1.289600    
 H  -5.9099998E-02 -0.8364000       1.423900    
 H  -0.8348000      -2.331400       1.934100    
 H    2.779800      -3.946000     -0.4537000    
 H    3.236800      -2.745400      -1.626400    
 H    3.830700      -2.550100       1.354600    
 H    5.348000     -0.6369000      0.5072000    
 H    4.366500     -0.6542000     -0.9739000    
 H   -2.439400      0.3015000      -1.181100    
 H   -2.942000      -3.222200       1.276600    
 H    5.465600      -2.914800     -0.9395000    
 H   -5.338600      -2.701000       1.502600    
 H   -6.298900     -0.7626000      0.4245000    
 H    1.112300       1.066600       1.040300    
 H    5.067700       1.481100     -0.5311000    
 H    4.510200       3.674600      -1.447400    
 H   -6.585500       1.427200      0.1338000    
 H   -6.580900       2.148700      -1.471700    
 H   -6.935100      0.4291000      -1.346300    
 H    2.257800       4.634000      -1.136500    
 H   9.3699999E-02   4.393500     -0.2585000    
 H   -2.319600       4.059300     -0.2465000    
 H   -1.843400       4.728700       1.340400    
 H   -2.915400       3.308700       1.251500    


%chk=000047405-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000047405

0 1
O 5.207135 -3.102042 -0.121183
O 3.339581 -0.050488 0.535557
O -5.529568 -0.899087 -2.630941
O 0.121386 2.410484 3.012770
N 1.518781 -2.346020 -0.637145
N -1.319134 -1.791073 -0.402027
N 0.942915 4.050608 1.542890
C 0.537702 -2.961168 -1.562311
C 0.892324 -2.145964 0.694970
C -0.715041 -2.078856 -1.715501
C -0.340281 -1.238224 0.565364
C 2.786905 -3.101072 -0.588876
C 3.957772 -2.342757 0.086257
C -2.685173 -1.428019 -0.320930
C 4.117861 -0.886979 -0.393443
C -3.487927 -1.293945 -1.487957
C -3.316795 -1.225381 0.949612
C -4.866992 -0.997645 -1.389793
C -4.685480 -0.920636 1.022087
C -5.492655 -0.805401 -0.136054
C 3.128509 1.294024 0.201892
C 2.182282 1.957251 1.018619
C 3.798485 1.968101 -0.848237
C 1.895735 3.318736 0.775701
C -6.954611 -0.572759 -2.604973
C 3.501908 3.333140 -1.069087
C 2.562320 4.013783 -0.274386
C 0.120644 3.600458 2.578793
C -0.804417 4.666349 3.164489
H 0.219023 -3.973741 -1.204096
H 1.008829 -3.083713 -2.556244
H 1.616926 -1.650390 1.361068
H 0.591114 -3.124690 1.147521
H -1.441657 -2.628150 -2.338272
H -0.438570 -1.139101 -2.247908
H -0.001947 -0.230772 0.235646
H -0.806269 -1.124512 1.555049
H 2.684620 -4.093678 -0.081935
H 3.083151 -3.307801 -1.640768
H 3.846369 -2.323689 1.182950
H 5.189576 -0.608225 -0.340554
H 3.732641 -0.754427 -1.424778
H -3.072660 -1.385349 -2.494157
H -2.748641 -1.331039 1.877494
H 5.304723 -3.303779 -1.087626
H -5.144973 -0.780620 2.007637
H -6.557277 -0.574815 -0.047100
H 1.677456 1.419872 1.822309
H 4.536732 1.460354 -1.474585
H 4.014766 3.869714 -1.874834
H -7.136611 0.411767 -2.130384
H -7.262134 -0.537214 -3.660972
H -7.538417 -1.349885 -2.073271
H 2.341494 5.071226 -0.464893
H 0.838778 5.032871 1.280411
H -0.687909 5.664962 2.708162
H -0.615719 4.746728 4.248749
H -1.850785 4.338377 3.038723


