%chk=000055228.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000055228

0 1
 O   -3.021700      -1.105800      0.8665000    
 O    5.138400     -0.4888000      0.1034000    
 N   0.2483000       1.851500       1.343300    
 N   -1.254000      0.7992000     -0.1894000    
 C   -3.032900      -2.512300      0.6318000    
 C    5.330500     -0.9178000      -1.243800    
 C   -3.416800     -0.3034000     -0.1617000    
 C    1.490300       1.256600       1.029100    
 C    3.941600      8.3999999E-02  0.4063000    
 C   -2.549700      0.6484000     -0.6981000    
 C   -3.999400      -3.174400       1.602000    
 C   -1.619900      -3.055800      0.7798000    
 C    2.670200       1.978400       1.201100    
 C    1.533300     -5.0400000E-02  0.5468000    
 C    3.896800       1.391800      0.8893000    
 C    2.759900     -0.6371000      0.2352000    
 C    5.563600      -2.420800      -1.262500    
 C    6.498800     -0.1554000      -1.850200    
 C   -1.003900       1.627800      0.7900000    
 C   -4.704800     -0.4432000     -0.6782000    
 C   -2.970700       1.460800      -1.750900    
 C   -5.125800      0.3691000      -1.731200    
 C   -4.258900       1.321200      -2.267500    
 C   -2.113000       2.476200       1.408800    
 H   -3.362600      -2.743300     -0.3904000    
 H    4.446900     -0.7007000      -1.859500    
 H   -4.032500      -4.258000       1.452700    
 H   -5.011600      -2.776500       1.479700    
 H   -3.707800      -2.973600       2.638900    
 H   -1.590500      -4.139300      0.6302000    
 H  -0.9529000      -2.586500      4.8999999E-02
 H   -1.213600      -2.825900       1.770800    
 H    4.814000       1.958500       1.024000    
 H    2.777200      -1.662400     -0.1227000    
 H    2.648700       2.998700       1.575300    
 H   0.6406000     -0.6563000      0.4370000    
 H   0.3402000       2.626600       1.995600    
 H    5.719200      -2.786400      -2.282100    
 H    4.711400      -2.953900     -0.8291000    
 H    6.438600      -2.686500     -0.6589000    
 H    6.678700     -0.4582000      -2.886100    
 H    6.303700      0.9222000      -1.830200    
 H    7.414900     -0.3198000      -1.272200    
 H   -5.398600      -1.170700     -0.2676000    
 H   -2.302600       2.205300      -2.176200    
 H   -6.129600      0.2622000      -2.131900    
 H   -4.587000       1.954000      -3.086800    
 H   -2.524000       3.155100      0.6566000    
 H   -2.906400       1.833100       1.798800    
 H   -1.733600       3.079200       2.238900    


%chk=000055228-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000055228

0 1
O -2.899933 -1.196729 0.744700
O 5.529511 0.283780 -0.402750
N 0.278895 1.326040 1.468335
N -1.168259 0.759241 -0.302597
C -3.621127 -2.425593 1.176858
C 5.838330 -0.353925 -1.711850
C -3.320233 -0.518596 -0.418164
C 1.555593 1.027757 0.915707
C 4.185754 0.483118 -0.035280
C -2.427579 0.505172 -0.888131
C -4.843975 -2.051801 2.035539
C -2.583216 -3.248483 1.948943
C 2.696572 1.306564 1.721937
C 1.751117 0.473116 -0.374532
C 3.992606 1.037832 1.255479
C 3.056330 0.201617 -0.842617
C 5.609499 -1.874514 -1.633403
C 7.298098 0.016021 -1.995613
C -0.999048 1.178130 0.930487
C -4.511946 -0.808312 -1.124903
C -2.776225 1.193039 -2.081104
C -4.840211 -0.092151 -2.299488
C -3.971127 0.912697 -2.777935
C -2.122310 1.560260 1.887681
H -3.936814 -2.981564 0.270163
H 5.184665 0.097873 -2.486945
H -5.394605 -2.962722 2.335130
H -5.538948 -1.388722 1.492779
H -4.516163 -1.530098 2.952664
H -3.029887 -4.195254 2.303719
H -1.718191 -3.482167 1.305921
H -2.219565 -2.682389 2.824840
H 4.871238 1.254196 1.870607
H 3.167328 -0.227444 -1.842900
H 2.567617 1.738606 2.723543
H 0.874138 0.265716 -0.990153
H 0.303629 1.704495 2.415939
H 5.817772 -2.344004 -2.612533
H 4.571834 -2.116958 -1.347367
H 6.286823 -2.318197 -0.882324
H 7.621099 -0.408841 -2.963199
H 7.420726 1.111849 -2.031310
H 7.953644 -0.380741 -1.200465
H -5.195589 -1.585350 -0.769765
H -2.073767 1.947901 -2.450119
H -5.768432 -0.325736 -2.832338
H -4.214809 1.469024 -3.689459
H -2.934461 2.057173 1.330843
H -2.544198 0.645557 2.340151
H -1.781200 2.240216 2.688979


