%chk=000050769.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050769

0 1
 O   0.7360000       1.984700      4.9800001E-02
 O    2.138100       2.597000      -1.670300    
 N   -2.049500       1.757400      0.5882000    
 N    5.034700      -2.491900      0.9276000    
 C   -2.482600       1.534900     -0.7917000    
 C   -3.143900      0.1546000     -0.9438000    
 C   -2.229700      -1.000200     -0.5149000    
 C   -2.939300      -2.349000     -0.6608000    
 C   -1.320700       3.020300      0.6969000    
 C   -3.448600       2.642800      -1.210300    
 C   -3.199300       1.750800       1.491200    
 C   -2.081100      -3.538900     -0.2216000    
 C  -0.1494000       3.049300     -0.2719000    
 C   -2.797800      -4.884000     -0.3438000    
 C   -2.763100       1.920200       2.936600    
 C   -1.880200      -6.036800      3.4699999E-02
 C    1.845200       1.872200     -0.7320000    
 C    2.682800      0.7264000     -0.2958000    
 C    4.048200      0.7889000     -0.4839000    
 C    2.069500     -0.3654000      0.2837000    
 C    4.835000     -0.2878000     -7.4699998E-02
 C    2.856300      -1.442100      0.6929000    
 C    4.239100      -1.403400      0.5139000    
 H   -1.639400       1.504600      -1.487100    
 H   -4.107700      9.4800003E-02 -0.4257000    
 H   -3.390000      1.3000000E-02  -2.005700    
 H   -1.318200     -0.9954000      -1.124700    
 H   -1.920900     -0.8803000      0.5296000    
 H   -3.238800      -2.489400      -1.706800    
 H   -3.861200      -2.337800     -6.6000000E-02
 H  -0.8749000       3.089100       1.696500    
 H   -1.947000       3.910600      0.5766000    
 H   -3.033200       3.651500      -1.153000    
 H   -4.410800       2.618200     -0.6907000    
 H   -3.696600       2.499800      -2.270800    
 H   -3.728600      0.7944000       1.459300    
 H   -3.927200       2.543100       1.289400    
 H   -1.766600      -3.391300      0.8191000    
 H   -1.166600      -3.558100     -0.8276000    
 H   0.3905000       3.990900     -0.1037000    
 H  -0.4270000       3.047100      -1.330100    
 H   -3.147300      -5.026100      -1.372900    
 H   -3.681700      -4.893700      0.3042000    
 H   -1.950200       1.233500       3.197000    
 H   -2.450000       2.944000       3.163700    
 H   -3.603900       1.696000       3.603200    
 H   -2.411500      -6.989300     -5.6699999E-02
 H   -1.533500      -5.938900       1.068300    
 H   -1.003800      -6.072500     -0.6203000    
 H    4.524000       1.653200     -0.9377000    
 H   0.9942000     -0.4260000      0.4220000    
 H    5.911600     -0.2452000     -0.2191000    
 H    2.379600      -2.307100       1.147300    
 H    6.037200      -2.464600      0.7973000    
 H    4.603100      -3.301200       1.353600    


%chk=000050769-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000050769

0 1
O 0.555741 1.411677 -0.952535
O 1.922589 2.843419 0.288966
N -2.151790 2.089027 0.171872
N 4.333869 -3.048686 1.679926
C -3.276032 1.757667 -0.749528
C -3.710210 0.274113 -0.595221
C -2.578515 -0.718550 -0.937084
C -2.896698 -2.181499 -0.556846
C -1.209035 3.102118 -0.330103
C -4.488711 2.725025 -0.636579
C -2.487744 2.220680 1.609469
C -1.726867 -3.146971 -0.854577
C -0.234060 2.582370 -1.405251
C -2.014655 -4.612329 -0.456312
C -1.342208 1.752662 2.531483
C -0.819902 -5.554001 -0.721679
C 1.613935 1.673565 -0.070238
C 2.294937 0.432385 0.359490
C 3.413932 0.534287 1.230178
C 1.869249 -0.858078 -0.059574
C 4.091971 -0.611109 1.670038
C 2.539406 -2.011131 0.374964
C 3.665405 -1.907977 1.248134
H -2.865577 1.861318 -1.775449
H -4.052930 0.098017 0.445877
H -4.591773 0.094050 -1.244544
H -2.357009 -0.662929 -2.024532
H -1.662455 -0.380865 -0.414679
H -3.804742 -2.524840 -1.096568
H -3.141155 -2.231332 0.525559
H -0.608578 3.482119 0.513127
H -1.724518 3.992722 -0.776929
H -4.168337 3.780497 -0.723576
H -5.009175 2.604980 0.331631
H -5.223484 2.526225 -1.438955
H -3.376829 1.595095 1.810243
H -2.775326 3.267298 1.879230
H -0.823393 -2.794434 -0.312770
H -1.478576 -3.103150 -1.936106
H 0.457635 3.396923 -1.692245
H -0.760991 2.203077 -2.295924
H -2.903509 -4.974665 -1.012312
H -2.284648 -4.649634 0.618914
H -1.094251 0.696852 2.324097
H -0.423468 2.347990 2.380361
H -1.634887 1.850471 3.594403
H -1.046687 -6.594938 -0.425472
H 0.071815 -5.226918 -0.152157
H -0.548984 -5.558422 -1.794627
H 3.734346 1.531668 1.549839
H 1.008138 -0.939561 -0.728943
H 4.954765 -0.516491 2.340604
H 2.199591 -3.000374 0.043415
H 5.136847 -2.979827 2.298676
H 4.036838 -3.972687 1.379320


