%chk=000040938.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040938

0 1
 O    1.981000      -2.509100      -1.748700    
 O    4.717500     -0.3634000       1.544100    
 O    4.384600      -2.322500     -0.3847000    
 O   -4.956800      -1.492200      -3.034000    
 O   -2.984500      -2.168300      -2.122600    
 N   -3.051900     -3.1300001E-02 -0.3115000    
 C   0.1863000       1.272100      0.7612000    
 C   -1.129400      0.6249000      0.5834000    
 C   -1.810400     -0.1837000       1.535900    
 C   -3.013500     -0.5825000      0.9495000    
 C   -1.917600      0.7000000     -0.5419000    
 C    1.327900      0.2950000      0.4494000    
 C   0.1834000       2.623200      3.3100002E-02
 C   -1.517800     -0.6160000       2.844700    
 C   -4.126300     -0.1932000      -1.267400    
 C   -3.942300      -1.395200       1.609200    
 C    2.504600      0.4199000       1.147000    
 C    1.124400     -0.6625000     -0.5145000    
 C   0.6255000       2.666800      -1.266800    
 C  -0.2618000       3.731400      0.7121000    
 C   -2.437500      -1.429300       3.516700    
 C   -3.630500      -1.811700       2.906600    
 C    2.162200      -1.550300     -0.7982000    
 C    3.542500     -0.4678000      0.8630000    
 C    3.371200      -1.452900     -0.1095000    
 C   0.6226000       3.894700      -1.928700    
 C  -0.2649000       4.959300      5.0200000E-02
 C   -3.925100      -1.389100      -2.157200    
 C   0.1773000       5.040900      -1.270100    
 C    1.453700      -3.761100      -1.314300    
 C    5.718800      0.4833000      0.9831000    
 C    4.886700      -2.329400      -1.719100    
 H   0.2877000       1.503600       1.833400    
 H   -1.778300       1.196800      -1.492600    
 H  -0.5923000     -0.3291000       3.335500    
 H   -4.160400      0.7117000      -1.883900    
 H   -5.069900     -0.2850000     -0.7223000    
 H   -4.872000      -1.702500       1.142600    
 H    2.638000       1.188000       1.903100    
 H   0.2127000     -0.7584000      -1.091300    
 H   0.9683000       1.793200      -1.808700    
 H  -0.6095000       3.675800       1.738800    
 H   -2.216800      -1.766300       4.526100    
 H   -4.329900      -2.444900       3.446600    
 H   0.9646000       3.958200      -2.957600    
 H  -0.6125000       5.851600      0.5627000    
 H   0.1741000       5.996700      -1.785800    
 H   -4.853800      -2.264200      -3.630500    
 H   0.4521000      -3.628700     -0.8929000    
 H    2.115000      -4.222800     -0.5743000    
 H    1.383800      -4.422700      -2.181900    
 H    5.358000       1.515000      0.9224000    
 H    6.012700      0.1293000     -9.8999999E-03
 H    6.594900      0.4572000       1.636800    
 H    4.415300      -3.132000      -2.293000    
 H    4.743300      -1.366200      -2.221300    
 H    5.960700      -2.532600      -1.673300    


%chk=000040938-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000040938

0 1
O 2.110664 -2.495580 -1.637267
O 4.668564 0.177391 1.693759
O 4.557592 -2.106742 -0.230859
O -5.766503 -1.008353 -2.759486
O -3.521392 -1.569071 -2.486035
N -3.424364 0.151383 -0.151790
C 0.025447 1.410106 0.715176
C -1.325175 0.727667 0.572303
C -1.836505 -0.333005 1.427220
C -3.147194 -0.680537 0.947330
C -2.311980 0.985587 -0.373515
C 1.205647 0.456814 0.454022
C 0.101179 2.691311 -0.136258
C -1.310303 -1.018041 2.552925
C -4.612869 0.096551 -0.977007
C -3.934174 -1.681902 1.556436
C 2.422354 0.666149 1.135077
C 1.114154 -0.607288 -0.475338
C 0.563839 2.677332 -1.475769
C -0.345401 3.919899 0.414024
C -2.091994 -2.014539 3.169978
C -3.389387 -2.342676 2.677305
C 2.228696 -1.433697 -0.702385
C 3.558289 -0.149144 0.902913
C 3.470132 -1.218117 -0.036283
C 0.580569 3.863220 -2.245409
C -0.328166 5.107663 -0.350588
C -4.517759 -0.919153 -2.125053
C 0.134665 5.083382 -1.687055
C 2.018786 -3.833273 -1.008178
C 6.028937 -0.218012 1.294665
C 5.125700 -2.102755 -1.600064
H 0.114138 1.732909 1.774510
H -2.312624 1.710113 -1.185858
H -0.308104 -0.783923 2.928496
H -4.812537 1.086663 -1.426159
H -5.501422 -0.151876 -0.369657
H -4.926606 -1.952943 1.179136
H 2.529656 1.482978 1.857147
H 0.179261 -0.825664 -1.000864
H 0.926967 1.740066 -1.911326
H -0.709287 3.943209 1.449062
H -1.699354 -2.553226 4.039460
H -3.971209 -3.126849 3.174661
H 0.946488 3.834674 -3.278304
H -0.670554 6.048833 0.094899
H 0.153423 6.003644 -2.281950
H -5.710525 -1.647322 -3.520619
H 1.113544 -3.893701 -0.374760
H 2.919980 -4.043145 -0.402933
H 1.940152 -4.547808 -1.842061
H 6.255906 0.121673 0.265548
H 6.166244 -1.308480 1.360180
H 6.684435 0.304706 2.008959
H 4.343124 -2.336488 -2.342312
H 5.578921 -1.116825 -1.823660
H 5.903636 -2.882091 -1.597691


