%chk=000057647.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000057647

0 1
 S   -4.946900       1.946700     -0.1936000    
 O  -0.9056000      -2.434300       1.611700    
 O   -1.807100      -3.011600     -0.7917000    
 O   -6.236600       1.748700     -0.8398000    
 O   -4.892600       2.368500       1.199100    
 N    3.558800     -0.3530000      5.1000002E-03
 N    3.500300      0.8725000      0.7932000    
 N  -0.5655000     -0.1617000       1.929400    
 N   -4.020700       3.033200      -1.132100    
 C    5.591900      0.8599000      -1.377600    
 C    4.430900      0.3773000      -2.253700    
 C    6.033300     -0.2811000     -0.4482000    
 C    5.218500       2.113700     -0.5664000    
 C    3.267000     -0.1895000      -1.424400    
 C    4.856100     -0.9946000      0.2245000    
 C    3.817900       2.098900      5.4900002E-02
 C    2.173300      0.9526000       1.402900    
 C    1.880100     -0.3192000       2.200700    
 C   0.5114000     -0.2798000       2.874000    
 C   -1.195400      -1.266100       1.367100    
 C   -2.273400     -0.9755000      0.3871000    
 C   -2.997000      0.1900000      0.5440000    
 C   -2.523700      -1.862100     -0.6406000    
 C   -4.014100      0.4804000     -0.3654000    
 C   -3.541200      -1.571800      -1.549800    
 C   -4.286300     -0.4005000      -1.412200    
 C  -0.6332000      -2.941400      -1.598200    
 H    6.443200       1.123100      -2.018100    
 H    4.072100       1.194700      -2.890500    
 H    4.800500     -0.4067000      -2.927300    
 H    6.596300      -1.018000      -1.035500    
 H    6.725600      9.8099999E-02  0.3133000    
 H    5.966900       2.282200      0.2185000    
 H    5.276900       2.986700      -1.229700    
 H    3.013400      -1.178200      -1.830200    
 H    2.355000      0.4000000      -1.581500    
 H    5.055300      -1.112700       1.297900    
 H    4.800700      -2.021300     -0.1616000    
 H    3.773300       2.947000      0.7514000    
 H    3.067600       2.322200     -0.7147000    
 H    1.402300       1.109700      0.6376000    
 H    2.133700       1.811100       2.084800    
 H    1.902200      -1.212000       1.564300    
 H    2.646400     -0.4553000       2.974400    
 H   0.4450000      0.5777000       3.552200    
 H   0.3688000      -1.188000       3.470000    
 H  -0.8058000      0.7774000       1.630800    
 H   -2.818400      0.8711000       1.369400    
 H   -3.758300      -2.252900      -2.368300    
 H   -5.069400     -0.1914000      -2.135600    
 H   -3.494100       3.762600     -0.6360000    
 H   -4.412800       3.341600      -2.030100    
 H  -0.8968000      -2.706200      -2.634200    
 H  -0.1432000      -3.918600      -1.575500    
 H   6.4400002E-02  -2.192000      -1.210400    


%chk=000057647-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000057647

0 1
S -5.632946 1.365577 -0.259972
O -0.868412 -2.019629 1.927818
O -1.105533 -2.470874 -1.377870
O -6.885772 0.873192 -1.179027
O -5.755450 1.650518 1.339285
N 3.354851 -0.264139 -0.212696
N 3.649672 0.763707 0.789657
N -0.586381 0.287585 1.786027
N -4.994631 2.962314 -0.950317
C 5.668486 0.431625 -1.502625
C 4.402836 0.669431 -2.372450
C 5.671965 -1.033210 -0.988680
C 5.789684 1.470384 -0.345492
C 3.103933 0.239618 -1.598814
C 4.359654 -1.360097 -0.196980
C 4.453815 1.912292 0.282953
C 2.390147 1.188481 1.458418
C 1.847598 0.083585 2.382437
C 0.405231 0.342394 2.878834
C -1.134305 -0.910961 1.364342
C -2.115191 -0.784805 0.219962
C -3.196296 0.118621 0.399855
C -2.094473 -1.591958 -0.964752
C -4.217756 0.180089 -0.552050
C -3.176419 -1.520178 -1.890563
C -4.247924 -0.638127 -1.696352
C 0.222261 -2.559153 -0.737726
H 6.559976 0.558377 -2.148806
H 4.345796 1.733762 -2.671972
H 4.495564 0.078882 -3.304364
H 5.770390 -1.712951 -1.858574
H 6.560341 -1.200867 -0.351306
H 6.445909 1.057765 0.445125
H 6.283375 2.384625 -0.731257
H 2.594928 -0.579776 -2.141235
H 2.381944 1.074704 -1.535232
H 4.572542 -1.571437 0.862473
H 3.868397 -2.255003 -0.628765
H 4.660344 2.572673 1.146925
H 3.882165 2.526460 -0.457443
H 1.613506 1.474183 0.704773
H 2.618116 2.097970 2.048869
H 1.871755 -0.874733 1.834445
H 2.518278 -0.022007 3.256297
H 0.322716 1.329517 3.371994
H 0.125958 -0.434522 3.611088
H -0.770584 1.128805 1.237248
H -3.265149 0.721424 1.312200
H -3.130607 -2.170160 -2.768718
H -5.089698 -0.593501 -2.394113
H -5.244739 3.698632 -0.267103
H -5.432596 3.115230 -1.875088
H 0.668549 -1.558320 -0.587731
H 0.825606 -3.133576 -1.456898
H 0.149575 -3.080340 0.229347


