%chk=000046428.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046428

0 1
 S   0.7725000     -0.1770000       1.169000    
 O   -1.083600       1.506400      -1.599800    
 N   -1.117300       2.232500      0.5620000    
 C  -0.7806000     -0.1696000      0.1664000    
 C   -1.961300     -0.5896000       1.084900    
 C  -0.6489000      -1.209800     -0.9797000    
 C   -1.006000       1.248700     -0.3992000    
 C   -3.344200     -0.5946000      0.4358000    
 C  -0.3448000      -2.644700     -0.5542000    
 C    1.899100      0.3153000     -0.1497000    
 C    3.297200      0.4012000      0.3721000    
 C    4.317900     -0.3187000     -0.1076000    
 H   -1.785700      -1.576300       1.529700    
 H   -2.022600      9.7599998E-02   1.939800    
 H   -1.585000      -1.228200      -1.553400    
 H   8.4100001E-02 -0.8960000      -1.730200    
 H   -4.107200     -0.8019000       1.193700    
 H   -3.582100      0.3717000     -1.8100001E-02
 H   -3.428700      -1.371000     -0.3293000    
 H  -0.2981000      -3.281100      -1.445300    
 H   0.6194000      -2.738900     -4.8300002E-02
 H   -1.124500      -3.060500      8.8900000E-02
 H    1.881300     -0.4043000     -0.9699000    
 H    1.627000       1.299200     -0.5423000    
 H   -1.271400       3.200400      0.3001000    
 H   -1.020100       2.039700       1.553300    
 H    3.499100       1.113100       1.169400    
 H    5.314200     -0.2002000      0.3044000    
 H    4.182200      -1.033800     -0.9113000    


%chk=000046428-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046428

0 1
S 0.824876 -0.403183 1.056454
O -1.778661 1.454953 -1.422030
N -0.634389 2.188269 0.458131
C -0.854401 -0.269629 0.087411
C -1.925428 -0.648043 1.162787
C -0.851142 -1.211198 -1.142873
C -1.110390 1.195705 -0.374513
C -3.377124 -0.648081 0.632599
C -0.751062 -2.713754 -0.816950
C 2.077864 0.115262 -0.300456
C 3.309628 0.674174 0.355691
C 4.527805 0.075368 0.328741
H -1.674434 -1.648945 1.561908
H -1.842343 0.061205 2.008860
H -1.769796 -0.997536 -1.719621
H -0.018277 -0.917019 -1.810117
H -4.075981 -0.875459 1.457857
H -3.654375 0.330517 0.204112
H -3.523937 -1.410156 -0.153140
H -0.661233 -3.299219 -1.749902
H 0.131934 -2.928459 -0.187480
H -1.646660 -3.079440 -0.282653
H 2.305444 -0.768399 -0.916527
H 1.566137 0.879020 -0.912817
H -0.847221 3.160053 0.235531
H -0.033645 1.940799 1.248905
H 3.184095 1.628169 0.887488
H 5.398794 0.526910 0.816019
H 4.685822 -0.882283 -0.182214


