%chk=000046647.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046647

0 1
 S   -2.058300       2.764300     -0.5499000    
 O   -3.128400      0.3469000     -9.5200002E-02
 O  -0.7842000     -0.2906000      -1.318200    
 O   -2.315200      -1.471000       1.062900    
 N   0.4051000      0.7165000      0.4390000    
 N   -4.345900      -1.539900     -1.1900000E-02
 C    1.727400      0.2573000      0.2321000    
 C   -1.964600       1.119200      0.2292000    
 C  -0.7219000      0.4279000     -0.3242000    
 C    2.727100      0.6548000       1.104700    
 C    1.994400     -0.5807000     -0.8381000    
 C    4.030600      0.2020000      0.9012000    
 C    3.298000      -1.033600      -1.041500    
 C    4.316000     -0.6422000     -0.1718000    
 C   -3.180100     -0.9310000      0.3817000    
 H   0.2840000       1.333400       1.239200    
 H   -1.910700       1.243700       1.316000    
 H    2.515600       1.312000       1.943600    
 H    1.264000     -0.9270000      -1.553900    
 H    4.823300      0.5066000       1.578200    
 H    3.521900      -1.690900      -1.876700    
 H    5.331000     -0.9948000     -0.3302000    
 H   -3.184600       3.156200      6.3199997E-02
 H   -4.556800      -2.496900      0.2504000    
 H   -5.032300      -1.051700     -0.5774000    


%chk=000046647-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046647

0 1
S -1.900966 2.148396 0.655085
O -2.907056 -0.256993 -0.343790
O -0.484435 -1.448084 -0.558572
O -4.443466 0.041311 1.426630
N 0.578015 0.456510 0.329511
N -5.077562 -0.841222 -0.661933
C 1.955613 0.179423 0.086108
C -1.870663 0.238880 0.541623
C -0.521294 -0.326996 0.020158
C 2.895303 1.154546 0.517793
C 2.409166 -1.005086 -0.553447
C 4.274278 0.949422 0.314932
C 3.794755 -1.194392 -0.748052
C 4.733709 -0.228581 -0.319831
C -4.196113 -0.326579 0.250323
H 0.369738 1.351997 0.789744
H -2.061366 -0.122266 1.568043
H 2.544869 2.071085 1.009783
H 1.683621 -1.749002 -0.886248
H 4.988458 1.708702 0.651810
H 4.140148 -2.109459 -1.242020
H 5.805438 -0.388721 -0.477958
H -2.853345 2.171345 1.659876
H -6.051772 -0.953576 -0.396064
H -4.749671 -1.130159 -1.581103


