%chk=000062977.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000062977

0 1
 S   0.2748000     -0.5351000       1.331600    
 O    1.272700       3.131300      -1.348500    
 O   -2.710200       2.479700       1.754300    
 O    4.685400       1.738800     -0.6515000    
 O    3.560600      0.7842000      -2.399100    
 O   -3.040600      -4.218300     -0.8655000    
 N    1.714700       1.333300      0.1135000    
 N   -1.325200       1.744400      4.6300001E-02
 N   -4.962300       1.656100      0.5760000    
 C   0.8712000       1.169400       1.283900    
 C  -6.8999998E-02   2.207200      0.6337000    
 C    1.069700       2.400000     -0.4077000    
 C    2.782600      0.5399000     -0.1663000    
 C    1.957700      -1.234400       1.457400    
 C    2.959900     -0.6457000      0.4660000    
 C   -2.563000       1.923000      0.6675000    
 C    3.698000       1.018100      -1.216700    
 C   -3.720100       1.334400     -0.1323000    
 C    4.104200      -1.516900      0.2728000    
 C   -3.537500     -0.1563000     -0.3291000    
 C    4.246200      -2.676200      0.9113000    
 C   -3.464200     -0.6624000      -1.614100    
 C   -3.448400     -0.9767000      0.7813000    
 C    5.423700      -3.574300      0.7185000    
 C   -3.296300      -2.035200      -1.795300    
 C   -3.280400      -2.349500      0.6002000    
 C   -3.204200      -2.878800     -0.6882000    
 H    1.348300       1.520100       2.206800    
 H  -0.2095000       3.106900       1.245900    
 H   -1.311000       1.279800     -0.8586000    
 H    1.759100      -2.291100       1.259200    
 H    2.313900      -1.114600       2.486500    
 H   -3.738100       1.849500      -1.101200    
 H    4.867600      -1.206700     -0.4349000    
 H    3.555500      -3.058600       1.653100    
 H   -5.758500       1.333700      2.6400000E-02
 H   -5.062700       2.668500      0.6441000    
 H    5.322100       2.078000      -1.316200    
 H   -3.533900     -1.5300000E-02  -2.483500    
 H   -3.506200     -0.5799000       1.790600    
 H    6.136500      -3.178100     -1.1700000E-02
 H    5.089800      -4.556100      0.3686000    
 H    5.950000      -3.708900       1.668600    
 H   -3.238200      -2.435000      -2.804200    
 H   -3.208900      -3.001400       1.466500    
 H   -3.008600      -4.408400      -1.818900    


%chk=000062977-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000062977

0 1
S 0.407757 -0.822022 1.343440
O 0.987046 2.094828 -2.022426
O -2.488941 3.053231 1.303111
O 3.864005 2.350001 -1.195355
O 4.946331 0.366627 -1.718506
O -3.729057 -4.118557 -1.261676
N 1.871584 1.130663 0.050692
N -1.428422 1.401654 0.054200
N -4.904149 1.800245 1.070849
C 0.905734 0.990642 1.158232
C -0.100901 1.885806 0.339778
C 0.951889 1.794752 -0.820810
C 3.051106 0.378361 -0.135955
C 2.217173 -1.368348 1.541477
C 3.254304 -0.810287 0.566799
C -2.554255 2.045630 0.536928
C 4.041901 0.966392 -1.085319
C -3.921881 1.503769 0.025344
C 4.518619 -1.548323 0.472943
C -3.892793 0.018363 -0.344148
C 4.833224 -2.693536 1.158097
C -3.687392 -0.392083 -1.683427
C -4.051613 -0.975284 0.657512
C 6.154276 -3.408107 1.031500
C -3.625064 -1.762897 -2.023822
C -3.993544 -2.342792 0.334812
C -3.775413 -2.736566 -1.008033
H 1.259822 1.374981 2.126390
H -0.195770 2.895356 0.776172
H -1.551339 0.549628 -0.500750
H 2.166557 -2.464696 1.439623
H 2.516704 -1.142057 2.580757
H -4.092065 2.077188 -0.923624
H 5.262977 -1.141212 -0.218696
H 4.110977 -3.153917 1.847971
H -5.879501 1.725712 0.776524
H -4.678854 2.649345 1.600147
H 4.475526 2.697048 -1.899001
H -3.586218 0.360898 -2.475580
H -4.241975 -0.646224 1.684191
H 6.829447 -2.896852 0.324526
H 6.010009 -4.449673 0.681736
H 6.665329 -3.476542 2.012470
H -3.469349 -2.064704 -3.067714
H -4.114117 -3.117491 1.097963
H -3.572483 -4.296549 -2.222240


