%chk=000040409.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040409

0 1
 S    1.248600       1.964400      0.2709000    
 O   0.7978000      -2.478100     -3.6800001E-02
 O    2.996200      -2.607900      0.6007000    
 O   -1.421100       2.045900      0.9376000    
 N  -0.3562000     -5.2900001E-02  0.7794000    
 C    5.422400      0.8864000      -1.111900    
 C    4.557700     -0.1905000     -0.4380000    
 C    5.284500       2.244600     -0.4085000    
 C    3.180400      0.3128000     -0.1351000    
 C    3.837600       2.762000     -0.4456000    
 C    2.877100       1.661100     -0.1209000    
 C    2.040100     -0.4797000      0.1938000    
 C   0.9238000      0.2913000      0.4370000    
 C    2.017500      -1.918900      0.2775000    
 C   -1.437200      0.8214000       1.007700    
 C   -2.698000      4.9899999E-02   1.367600    
 C   -3.835400      0.2775000      0.4067000    
 C   0.7054000      -3.905800      2.5800001E-02
 C   -4.729900       1.312200      0.6407000    
 C   -3.972100     -0.5506000     -0.6982000    
 C  -0.6996000      -4.325900     -0.3503000    
 C   -5.783200       1.523200     -0.2490000    
 C   -5.025400     -0.3396000      -1.587900    
 C   -5.931000      0.6973000      -1.363400    
 H    5.122500      0.9948000      -2.162200    
 H    6.470900      0.5676000      -1.109200    
 H    4.513400      -1.069500      -1.090900    
 H    5.032500     -0.4993000      0.5015000    
 H    5.947100       2.979700     -0.8793000    
 H    5.610600       2.141700      0.6345000    
 H    3.614800       3.141600      -1.450500    
 H    3.732000       3.597700      0.2555000    
 H  -0.5222000      -1.051600      0.8721000    
 H   -2.991200      0.3624000       2.378400    
 H   -2.501600      -1.026200       1.448500    
 H   0.9325000      -4.240100       1.044100    
 H    1.424600      -4.347900     -0.6722000    
 H   -4.622800       1.962200       1.504500    
 H   -3.270500      -1.359600     -0.8824000    
 H  -0.8071000      -5.413300     -0.3104000    
 H   -1.431200      -3.872300      0.3267000    
 H  -0.9469000      -3.982300      -1.360200    
 H   -6.488100       2.330900     -7.4500002E-02
 H   -5.140100     -0.9823000      -2.455900    
 H   -6.751000      0.8618000      -2.056300    


%chk=000040409-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000040409

0 1
S 1.369859 2.192901 0.980293
O 0.418904 -2.204268 -0.069867
O 2.580426 -2.385090 -0.923547
O -1.270408 2.013036 1.948659
N -0.434599 0.057130 0.993605
C 5.276204 1.147749 -1.298964
C 4.322254 -0.007591 -0.907779
C 5.429027 2.180299 -0.158113
C 3.063979 0.511072 -0.230964
C 4.068511 2.858886 0.152691
C 2.985912 1.812221 0.225352
C 1.840583 -0.254716 0.010050
C 0.835708 0.508252 0.645209
C 1.707703 -1.663258 -0.378075
C -1.436366 0.800673 1.616609
C -2.756185 0.050941 1.825842
C -3.618261 0.024265 0.560741
C 0.209104 -3.629206 -0.458822
C -3.890397 1.223692 -0.147098
C -4.173229 -1.191049 0.088529
C -1.203843 -4.011335 -0.026523
C -4.698718 1.203900 -1.304356
C -4.986611 -1.211190 -1.068282
C -5.250128 -0.013278 -1.770054
H 4.881872 1.662912 -2.198073
H 6.263252 0.730650 -1.573909
H 4.052291 -0.606570 -1.794945
H 4.836813 -0.716018 -0.227861
H 6.173491 2.952290 -0.429058
H 5.800672 1.668870 0.751560
H 3.832616 3.600958 -0.638325
H 4.133233 3.425141 1.102319
H -0.600580 -0.925280 0.713057
H -3.285036 0.583184 2.636199
H -2.562491 -0.981690 2.171401
H 0.983703 -4.240764 0.036772
H 0.351672 -3.712289 -1.550845
H -3.465031 2.168622 0.211354
H -3.982184 -2.123422 0.635446
H -1.404605 -5.060657 -0.309161
H -1.322220 -3.924437 1.068303
H -1.956380 -3.371834 -0.520080
H -4.899988 2.137144 -1.842223
H -5.413654 -2.157978 -1.418113
H -5.878672 -0.026766 -2.667352


