%chk=000050979.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050979

0 1
 O   -1.652200      -1.937000      -1.714800    
 O  -0.7799000       1.366200      -2.097200    
 O    3.731400      -2.804200     -0.1953000    
 N   -2.199300     -0.9693000     -0.9203000    
 N    2.974200       2.566200      0.8765000    
 C   -3.288500      0.8316000      0.5957000    
 C   -1.108700     -0.1211000     -0.2478000    
 C   -1.757600      0.9667000      0.6268000    
 C   -3.655800     -0.5805000       1.101400    
 C   -3.030700      -1.630100      0.1702000    
 C   -3.120900     -8.3899997E-02  -1.736700    
 C   -3.736300       1.006400     -0.8644000    
 C  -0.1013000      0.4704000      -1.233600    
 C   -5.136500     -0.7770000       1.237900    
 C   0.9984000       1.173600     -0.4903000    
 C   -5.750800      -1.059700       2.391600    
 C    2.161600      0.5115000     -8.5400000E-02
 C   0.8216000       2.519400     -0.2158000    
 C    3.139100       1.257500      0.6059000    
 C    2.367000     -0.8530000     -0.3513000    
 C    1.832900       3.165300      0.4659000    
 C    4.298900      0.6019000       1.010100    
 C    3.536300      -1.483400      6.4300001E-02
 C    4.503200     -0.7547000      0.7460000    
 C    4.953800      -3.382900      0.2607000    
 H   -3.744200       1.604200       1.226100    
 H  -0.5907000     -0.8387000      0.4038000    
 H   -1.546600       1.986100      0.3097000    
 H   -1.389100      0.8797000       1.656500    
 H   -3.201000     -0.7101000       2.094000    
 H   -2.345600      -2.291100      0.7151000    
 H   -3.767900      -2.258300     -0.3451000    
 H   -3.908900     -0.7573000      -2.099700    
 H   -2.608600      0.2727000      -2.630400    
 H   -3.421200       1.989500      -1.235400    
 H   -4.827700      0.9940000     -0.9570000    
 H   0.2966000     -0.2988000      -1.900200    
 H   -5.748300     -0.7070000      0.3422000    
 H  -0.1306000       1.732200      -2.722200    
 H   -6.825700      -1.200800       2.420900    
 H   -5.200300      -1.154600       3.320900    
 H  -3.3799998E-02   3.099200     -0.5405000    
 H    1.632500      -1.464100     -0.8668000    
 H    1.758900       4.222000      0.7012000    
 H    5.071100       1.151600       1.545600    
 H    5.438200      -1.174800       1.101000    
 H    5.821400      -2.926200     -0.2274000    
 H    4.940700      -4.438000     -3.1300001E-02
 H    5.029500      -3.353800       1.353000    


%chk=000050979-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000050979

0 1
O -0.942612 -1.520924 -1.703399
O -0.826981 2.153484 -1.998936
O 2.936713 -2.913439 -0.004345
N -1.865352 -0.728081 -0.964765
N 3.441807 2.638301 0.817168
C -3.568459 0.706282 0.408126
C -1.137697 0.472249 -0.249339
C -2.193150 1.425927 0.369783
C -3.379567 -0.688049 1.098117
C -2.519555 -1.572308 0.134917
C -2.969519 -0.190227 -1.884040
C -4.070828 0.526452 -1.049626
C -0.133170 1.092039 -1.241086
C -4.684467 -1.370450 1.447786
C 1.105350 1.612808 -0.526440
C -5.067321 -1.719533 2.700774
C 2.129539 0.695581 -0.068246
C 1.287030 2.980582 -0.298332
C 3.284452 1.272621 0.600031
C 2.057946 -0.720623 -0.249395
C 2.461364 3.446582 0.373378
C 4.322040 0.405322 1.058711
C 3.099504 -1.538047 0.217740
C 4.242563 -0.976082 0.876667
C 4.003525 -3.815868 0.434602
H -4.293172 1.306349 0.986958
H -0.550426 -0.041079 0.531289
H -2.267771 2.342992 -0.238885
H -1.879173 1.716094 1.388598
H -2.817289 -0.519577 2.037800
H -1.690134 -2.089664 0.641242
H -3.118423 -2.330128 -0.396794
H -3.327859 -1.074014 -2.434393
H -2.462099 0.488522 -2.584072
H -4.282507 1.517917 -1.487316
H -5.017186 -0.043680 -1.069344
H 0.124491 0.242905 -1.918725
H -5.355155 -1.595891 0.603221
H -0.249426 2.415981 -2.758903
H -6.026804 -2.212186 2.893086
H -4.429369 -1.525094 3.572481
H 0.526096 3.692553 -0.632236
H 1.201805 -1.195682 -0.750910
H 2.599678 4.519649 0.553816
H 5.179929 0.868185 1.555980
H 5.052482 -1.617117 1.237171
H 4.961205 -3.590637 -0.073938
H 3.660137 -4.820022 0.145947
H 4.146416 -3.773475 1.532177


