%chk=000005039.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005039

0 1
 S   0.3766000       2.291600      -1.098800    
 O    2.587700      0.3402000      0.6973000    
 O   -4.351100      -2.287900       1.114400    
 O   -6.001900     -0.8671000       1.441800    
 N    4.145100      -2.220300     -0.4347000    
 N   -2.508200       1.047200     -0.7266000    
 N   -3.628700      -1.013600      -1.299500    
 N   -4.828500      -1.144000       1.151500    
 C    4.195000      -1.442200      0.8147000    
 C    3.894600     -1.9700000E-02  0.5996000    
 C    2.534800       1.678200      0.4665000    
 C    1.173300       2.308700      0.5229000    
 C    4.676500       1.073900      0.3093000    
 C    3.793600       2.176500      0.2227000    
 C   -1.181400       3.106900     -0.6323000    
 C   -2.129400       2.167400      0.1026000    
 C    2.761400      -2.533400     -0.7748000    
 C    4.934900      -3.439200     -0.2975000    
 C   -3.366900      3.7000000E-03 -0.3747000    
 C   -3.962200     -6.4900003E-02  0.8358000    
 C   -3.115100      -1.162100      -2.640300    
 H    3.539000      -1.871300       1.583700    
 H    5.210000      -1.487600       1.233700    
 H   0.5630000       1.764100       1.249400    
 H    1.272200       3.343300      0.8681000    
 H    5.748900       1.078700      0.1757000    
 H   -1.652700       3.458300      -1.557000    
 H  -0.9650000       3.991600     -2.4700001E-02
 H    4.045500       3.205400      8.9999996E-03
 H   -1.682900       1.816100       1.039000    
 H   -3.028700       2.735200      0.3707000    
 H    2.720900      -3.120100      -1.700000    
 H    2.256700      -3.108800      1.0100000E-02
 H    2.178800      -1.627300     -0.9700000    
 H    4.570600      -4.080300      0.5137000    
 H    4.914800      -4.018400      -1.227600    
 H    5.987000      -3.201300     -0.1046000    
 H   -2.113200      0.9895000      -1.659500    
 H   -4.263800      -1.748000      -1.004400    
 H   -3.907700      0.6599000       1.635600    
 H   -3.407800     -0.3119000      -3.263900    
 H   -3.517800      -2.072000      -3.095400    
 H   -2.023700      -1.241300      -2.630600    


%chk=000005039-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000005039

0 1
S -0.346521 3.785496 -1.022482
O 1.462920 1.206233 0.685019
O -1.584199 -3.261420 -0.578847
O -1.726491 -3.125154 1.712924
N 2.597831 -2.344129 0.474447
N -1.696660 0.973659 -0.699055
N -1.534652 -1.029447 -1.932936
N -1.708894 -2.540297 0.546947
C 1.989903 -1.173487 1.144089
C 2.326425 0.111227 0.438889
C 1.976287 2.316743 -0.034002
C 1.243513 3.597420 0.077379
C 3.347011 0.520667 -0.404324
C 3.121670 1.917479 -0.710268
C -1.708911 3.268100 0.194904
C -1.713711 1.768220 0.537538
C 1.963962 -2.669871 -0.825922
C 2.628723 -3.523652 1.369655
C -1.668557 -0.404426 -0.724052
C -1.775215 -1.146766 0.485770
C -1.432536 -0.338080 -3.215802
H 0.876567 -1.249977 1.240210
H 2.388367 -1.134776 2.178035
H 0.903469 3.800969 1.107067
H 1.879568 4.431041 -0.257003
H 4.157305 -0.116273 -0.750347
H -2.639714 3.564002 -0.319597
H -1.604940 3.871481 1.111690
H 3.736590 2.551343 -1.347265
H -0.839184 1.519261 1.169553
H -2.632771 1.544602 1.114752
H 2.551362 -3.461938 -1.324043
H 0.911816 -3.029675 -0.723284
H 1.968874 -1.779433 -1.478310
H 1.609881 -3.882349 1.656235
H 3.152033 -4.351975 0.860283
H 3.187571 -3.280855 2.291477
H -1.306183 1.478755 -1.505216
H -1.528873 -2.070001 -1.834284
H -1.872142 -0.662876 1.452921
H -2.302224 0.325116 -3.395276
H -1.407496 -1.090639 -4.019008
H -0.507571 0.269383 -3.297561


