%chk=000041382.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000041382

0 1
 S    3.705600      0.2823000      0.5746000    
 O   -1.068100      -1.145200     -0.1158000    
 O   0.8750000      0.8729000      0.4730000    
 O   0.8526000       1.509300      -1.753400    
 N    2.866200      0.8426000     -0.8090000    
 N    2.982500      -1.168300      0.9872000    
 C   -2.331700      -1.755100     -0.5082000    
 C   -3.492000     -0.8631000     -7.7000000E-03
 C   -2.748700      0.3797000      0.2988000    
 C   -1.386500      0.1387000      0.2403000    
 C   -2.333600      -1.878900      -2.037200    
 C   -2.389600      -3.145300      0.1268000    
 C   -3.234000       1.625900      0.6522000    
 C  -0.4576000       1.120000      0.5292000    
 C   -2.313300       2.636600      0.9401000    
 C  -0.9331000       2.384700      0.8797000    
 C    1.492800       1.106100     -0.7824000    
 C    3.660700       1.029600      -2.014500    
 C    2.992200      -2.258900      7.0000002E-03
 C    3.260600      -1.713600       2.319300    
 H   -3.949500      -1.254500      0.9074000    
 H   -4.267700     -0.7147000     -0.7649000    
 H   -3.246500      -2.362700      -2.399400    
 H   -2.250900     -0.8951000      -2.512800    
 H   -1.470700      -2.460800      -2.380500    
 H   -2.314600      -3.078100       1.218200    
 H   -3.318800      -3.665200     -0.1275000    
 H   -1.544000      -3.759900     -0.2021000    
 H   -4.299800       1.818000      0.7106000    
 H   -2.667000       3.625500       1.218800    
 H  -0.2356000       3.185600       1.112000    
 H    3.040300       1.383100      -2.842400    
 H    4.115500      7.5900003E-02  -2.300200    
 H    4.442200       1.771000      -1.820800    
 H    4.001400      -2.662100     -0.1362000    
 H    2.616100      -1.925600     -0.9668000    
 H    2.333200      -3.076600      0.3212000    
 H    3.110600     -0.9508000       3.092500    
 H    4.289600      -2.083000       2.397800    
 H    2.575900      -2.534500       2.561100    


%chk=000041382-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000041382

0 1
S 3.767864 0.445467 0.500037
O -0.920846 -0.974970 -0.111344
O 0.953851 1.261767 0.336048
O 0.630922 1.111209 -2.001549
N 2.725150 0.671377 -1.030033
N 3.483946 -1.166846 1.124739
C -2.216013 -1.714811 -0.492227
C -3.339563 -0.946961 0.285610
C -2.698550 0.398608 0.596024
C -1.313282 0.290240 0.340689
C -2.358412 -1.562136 -2.016278
C -2.023963 -3.167278 -0.049927
C -3.233921 1.598208 1.095899
C -0.445909 1.379305 0.546582
C -2.360708 2.692404 1.331452
C -0.977411 2.582940 1.054592
C 1.383485 1.007887 -1.002538
C 3.353195 0.386388 -2.336607
C 4.009311 -2.315953 0.359017
C 2.211649 -1.420141 1.840698
H -3.610808 -1.481480 1.217029
H -4.252781 -0.855556 -0.328603
H -3.254914 -2.101334 -2.375131
H -2.448559 -0.497815 -2.294726
H -1.470134 -1.971189 -2.526643
H -1.839591 -3.223537 1.036874
H -2.927467 -3.759755 -0.283251
H -1.166741 -3.623311 -0.575087
H -4.305639 1.690415 1.303182
H -2.757581 3.635560 1.720603
H -0.297645 3.425135 1.217146
H 2.761110 0.869710 -3.130878
H 3.388874 -0.701081 -2.539312
H 4.380346 0.786319 -2.344726
H 4.154936 -3.168766 1.048493
H 4.981894 -2.049392 -0.084640
H 3.318079 -2.639526 -0.450411
H 1.941091 -0.529223 2.427247
H 2.361151 -2.275143 2.527134
H 1.373287 -1.651235 1.150812


