%chk=000040831.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040831

0 1
 S   -3.196500       1.464700      0.3930000    
 S    3.232700       1.367700       1.006000    
 O   0.3485000       1.578500      -2.619600    
 O   -3.613200       2.088900     -0.8597000    
 O   -3.673000       2.012200       1.658500    
 O    3.521900       1.385800       2.436400    
 O    3.792000       2.405400      0.1476000    
 O   -1.918600       1.598700      -2.556700    
 N  -0.8676000       1.554300      -1.879000    
 N    1.398400       1.523000      -1.717700    
 C   -1.462400       1.442800      0.4795000    
 C    1.510800       1.397900      0.7654000    
 C  -0.5696000       1.486700     -0.5843000    
 C   0.8714000       1.467000     -0.4860000    
 C  -0.7996000       1.374200       1.719800    
 C   0.6203000       1.352700       1.858100    
 C   -3.784500     -0.2071000      0.2806000    
 C    3.859800     -0.1923000      0.4373000    
 C   -4.066600     -0.8955000       1.443100    
 C   -3.944900     -0.7757000     -0.9668000    
 C    4.258200     -0.3130000     -0.8791000    
 C    3.933900      -1.246400       1.325500    
 C   -4.699000      -2.805200      0.1054000    
 C    4.835700      -2.618700     -0.4467000    
 C   -4.528700      -2.208600       1.354600    
 C   -4.407100      -2.088700      -1.055300    
 C    4.751300      -1.539100      -1.325700    
 C    4.427100      -2.472500      0.8790000    
 C   -5.194400      -4.208600      1.0400000E-02
 C    5.364000      -3.929200     -0.9237000    
 H   -1.382000       1.325600       2.639700    
 H    1.012200       1.294100       2.872800    
 H   -3.932600     -0.4496000       2.423500    
 H   -3.724500     -0.2414000      -1.883800    
 H    4.200700      0.5149000      -1.578200    
 H    3.612000      -1.156200       2.358100    
 H   -4.749600      -2.757600       2.266200    
 H   -4.534100      -2.543500      -2.034200    
 H    5.068200      -1.640100      -2.360300    
 H    4.487700      -3.306500       1.573200    
 H   -4.350700      -4.905900      1.4900000E-02
 H   -5.855400      -4.452200      0.8493000    
 H   -5.772200      -4.362500     -0.9073000    
 H    5.145300      -4.080400      -1.986300    
 H    6.448100      -3.972200     -0.7791000    
 H    4.904100      -4.761800     -0.3806000    


%chk=000040831-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000040831

0 1
S -3.285957 1.468999 0.764402
S 3.391425 1.557102 0.835777
O 0.347568 0.836913 -2.690655
O -3.784089 2.517068 -0.378370
O -3.523369 1.741019 2.360920
O 3.638342 1.757083 2.442340
O 3.876446 2.659946 -0.259377
O -2.144524 0.803850 -2.471050
N -1.056386 0.942100 -1.856709
N 1.382042 1.001380 -1.785012
C -1.360409 1.330632 0.635980
C 1.486257 1.389790 0.696782
C -0.631948 1.165299 -0.580277
C 0.826697 1.195981 -0.556399
C -0.682079 1.520463 1.827563
C 0.759999 1.548412 1.860005
C -3.979643 -0.245672 0.378680
C 4.076482 -0.138068 0.361445
C -4.025932 -1.182394 1.423780
C -4.502574 -0.477442 -0.902662
C 4.317156 -0.405275 -0.995408
C 4.384391 -1.028801 1.401357
C -5.127375 -2.741654 -0.140072
C 5.200226 -2.607407 -0.311015
C -4.601552 -2.441145 1.145881
C -5.079415 -1.742808 -1.148843
C 4.879036 -1.659695 -1.319757
C 4.945488 -2.275224 1.046827
C -5.722405 -4.106438 -0.430975
C 5.839223 -3.935101 -0.673189
H -1.270934 1.674268 2.740031
H 1.301809 1.711426 2.799298
H -3.657067 -0.926894 2.422410
H -4.479641 0.306210 -1.665141
H 4.078990 0.336432 -1.763958
H 4.208874 -0.745418 2.444346
H -4.654869 -3.193323 1.941064
H -5.500639 -1.953067 -2.138239
H 5.073969 -1.901433 -2.370594
H 5.196216 -2.994262 1.834985
H -4.947776 -4.797110 -0.816902
H -6.149108 -4.566255 0.476947
H -6.517654 -4.048003 -1.193853
H 5.526561 -4.278034 -1.674503
H 6.942787 -3.846348 -0.686495
H 5.582860 -4.722506 0.056437


