%chk=000045324.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045324

0 1
 S   -1.326100      -3.422900      0.6550000    
 O  -0.1859000      -1.749500     -0.9705000    
 N    2.613200      0.2781000     -0.6625000    
 N   -5.062100       2.178300      0.4012000    
 C    2.770500       1.538000      -1.379400    
 C    3.739300      5.8300000E-02  0.2467000    
 C    2.494000     -0.8382000      -1.602200    
 C    2.832100       2.704700     -0.3951000    
 C    3.567800      -1.263000      0.9941000    
 C    1.281200     -0.6421000      -2.506200    
 C    1.546700       2.802100      0.4274000    
 C    2.291700      -1.259700       1.836600    
 C  -6.6999998E-03 -0.5432000      -1.699700    
 C    1.614200       3.939300       1.434400    
 C    2.095200      -2.584600       2.556000    
 C   -1.245400      -1.958400     -0.1387000    
 C   -2.234800     -0.8866000      1.6000000E-03
 C   -3.329500     -0.8472000     -0.8529000    
 C   -2.066400      7.8199998E-02  0.9871000    
 C   -4.270900      0.1735000     -0.7198000    
 C   -3.007900       1.098700       1.120200    
 C   -4.110300       1.146400      0.2668000    
 H    1.926300       1.753900      -2.040200    
 H    3.676500       1.537600      -1.999300    
 H    3.806400      0.8317000       1.017100    
 H    4.694600      4.6599999E-02 -0.2937000    
 H    2.344500      -1.799700      -1.105400    
 H    3.395500     -0.9343000      -2.221500    
 H    3.720500       2.684100      0.2433000    
 H    2.933000       3.628300     -0.9815000    
 H    4.422300      -1.365700       1.677400    
 H    3.631700      -2.143800      0.3484000    
 H    1.383600      0.2028000      -3.193000    
 H    1.214700      -1.530400      -3.149400    
 H   0.6890000       2.960500     -0.2371000    
 H    1.359500       1.874700      0.9796000    
 H    1.408600      -1.073200       1.219100    
 H    2.338300     -0.4533000       2.578200    
 H   1.1600000E-02  0.3177000      -1.024900    
 H  -0.8406000     -0.4213000      -2.400100    
 H   0.6821000       3.995600       2.005500    
 H    2.436800       3.789000       2.140900    
 H    1.763000       4.900100      0.9316000    
 H    1.179700      -2.559600       3.155200    
 H    2.016300      -3.411100       1.842900    
 H    2.933700      -2.792000       3.228600    
 H   -3.463000      -1.598600      -1.626400    
 H   -1.209100      5.2499998E-02   1.654600    
 H   -5.125100      0.2001000      -1.391600    
 H   -2.870400       1.851800       1.892100    
 H   -5.861900       2.213000     -0.2169000    
 H   -4.946500       2.883600       1.116700    


%chk=000045324-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000045324

0 1
S -1.534567 -3.782121 -1.413444
O -0.116610 -1.572858 -1.089399
N 3.063540 0.280967 -0.822842
N -5.744399 0.815909 1.286428
C 3.789743 1.487794 -1.306583
C 3.857229 -0.513499 0.157941
C 2.537397 -0.550149 -1.940006
C 3.772371 2.667682 -0.308399
C 2.981153 -1.352581 1.115255
C 1.178258 -0.038550 -2.468660
C 2.366909 3.268905 -0.089997
C 2.185867 -0.498658 2.128521
C 0.081388 -0.114656 -1.405368
C 2.359245 4.421988 0.936059
C 1.195395 -1.336657 2.965300
C -1.380994 -2.145757 -0.973944
C -2.487274 -1.333002 -0.424351
C -3.833983 -1.602625 -0.808025
C -2.269548 -0.327027 0.564872
C -4.907696 -0.890990 -0.258756
C -3.338751 0.374073 1.141724
C -4.680799 0.114080 0.731511
H 3.308179 1.821554 -2.246585
H 4.849059 1.236797 -1.568802
H 4.461189 0.192771 0.759198
H 4.583512 -1.182068 -0.369258
H 2.390335 -1.581761 -1.577736
H 3.265966 -0.605170 -2.785114
H 4.186245 2.342731 0.667826
H 4.456656 3.455140 -0.688313
H 3.637723 -2.059238 1.664400
H 2.273687 -1.974272 0.531546
H 1.266110 1.019614 -2.789399
H 0.879589 -0.630167 -3.354861
H 1.973199 3.633447 -1.061907
H 1.687564 2.460105 0.241700
H 1.641350 0.290310 1.572682
H 2.894531 0.026955 2.801986
H 0.427799 0.387230 -0.485420
H -0.874305 0.318963 -1.748479
H 1.344590 4.842023 1.066451
H 2.709746 4.072890 1.925945
H 3.026375 5.245501 0.616848
H 0.639703 -0.710368 3.688362
H 0.458957 -1.842011 2.312177
H 1.723003 -2.122951 3.538205
H -4.012508 -2.391652 -1.546302
H -1.254048 -0.130455 0.923728
H -5.932073 -1.109593 -0.584029
H -3.144224 1.120670 1.921133
H -6.701357 0.617845 1.007747
H -5.588924 1.523695 1.998732


