%chk=000040891.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040891

0 1
 O   -1.190300     -0.9857000     -0.1953000    
 O   -2.606400     -0.9034000      0.1457000    
 O  -0.9006000      0.2775000       2.169500    
 O   -1.768500      0.4795000      -2.411500    
 O   -1.752500       4.307600      0.1333000    
 N   -1.214300       2.310000       1.139000    
 N   -1.653900       2.412200      -1.166500    
 C  -0.7328000      0.3546000     -0.2367000    
 C   0.7737000      0.3723000     -0.5127000    
 C    1.525300     -0.4854000      0.4998000    
 C  -0.9641000      0.9460000       1.138700    
 C   -1.441200       1.057500      -1.376300    
 C   -3.063100      -2.247600      0.1867000    
 C    3.007400     -0.4845000      0.2254000    
 C   -2.264400      -3.000200       1.249900    
 C   -4.546300      -2.218700      0.5490000    
 C   -2.858900      -2.873000      -1.192400    
 C   -1.537800       3.097900      3.8699999E-02
 C    3.545300      -1.446600     -0.6166000    
 C    3.810100      0.4788000      0.8188000    
 C    4.916900      -1.445700     -0.8708000    
 C    5.181600      0.4796000      0.5645000    
 C    5.734800     -0.4827000     -0.2803000    
 H    1.158300       1.401000     -0.5018000    
 H   0.9662000     -1.9700000E-02  -1.521000    
 H    1.162600      -1.520900      0.4895000    
 H    1.383900     -0.1275000       1.524700    
 H   -1.246400       2.766800       2.046200    
 H   -2.009500       2.944400      -1.955800    
 H   -2.302500      -2.473800       2.210600    
 H   -2.658500      -4.011800       1.396800    
 H   -1.205100      -3.098000      0.9881000    
 H   -5.115600      -1.638700     -0.1865000    
 H   -4.701200      -1.727700       1.516600    
 H   -4.971200      -3.226400      0.5997000    
 H   -1.799900      -2.967900      -1.456700    
 H   -3.298500      -3.875400      -1.240300    
 H   -3.322000      -2.256600      -1.971500    
 H    2.916200      -2.199500      -1.082900    
 H    3.388700       1.234100       1.476100    
 H    5.347700      -2.194500      -1.529000    
 H    5.818700       1.229800       1.023600    
 H    6.802700     -0.4817000     -0.4786000    


%chk=000040891-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000040891

0 1
O -1.000705 -0.990035 0.166717
O -2.546037 -0.854938 0.352528
O -0.414899 0.899733 2.357767
O -1.180713 0.322600 -2.443540
O -2.998233 3.884871 -0.081424
N -1.650536 2.373310 1.083873
N -2.038886 2.092266 -1.231910
C -0.583698 0.390919 -0.054777
C 0.949539 0.316855 -0.346319
C 1.769185 -0.539150 0.658508
C -0.868525 1.213742 1.231034
C -1.290846 0.910320 -1.341081
C -3.133656 -2.229532 0.219756
C 3.242732 -0.533033 0.274484
C -2.571147 -3.139125 1.328875
C -4.629488 -1.908069 0.441437
C -2.865839 -2.780536 -1.193692
C -2.282861 2.853243 -0.075644
C 3.713319 -1.326652 -0.804609
C 4.171441 0.286088 0.966115
C 5.073897 -1.303180 -1.182887
C 5.534469 0.313705 0.591028
C 5.990175 -0.480286 -0.486470
H 1.349750 1.349657 -0.366732
H 1.057144 -0.097230 -1.365350
H 1.369279 -1.568965 0.649641
H 1.629087 -0.148718 1.680008
H -1.828171 2.915432 1.936333
H -2.493355 2.431984 -2.086206
H -2.761423 -2.701098 2.323787
H -3.049514 -4.134161 1.281562
H -1.482664 -3.270115 1.210564
H -5.005027 -1.217235 -0.332960
H -4.793693 -1.455785 1.434503
H -5.208870 -2.846641 0.383335
H -1.784911 -2.916985 -1.361230
H -3.368187 -3.756727 -1.320428
H -3.244555 -2.083805 -1.961172
H 3.010132 -1.974318 -1.344090
H 3.824379 0.897836 1.808275
H 5.420742 -1.926559 -2.014985
H 6.239146 0.948687 1.140146
H 7.046622 -0.462368 -0.777068


