%chk=000047766.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047766

0 1
 S   -4.079700       2.801700      0.3166000    
 O   0.7632000       2.232300      0.3402000    
 O   -3.016500      -1.775400     -0.1468000    
 O  -0.2131000       1.231800      -1.519600    
 O   -1.643100     -0.5171000       1.199600    
 N   -1.411600       2.647100     -0.1264000    
 N   -3.794400      0.1645000      0.6760000    
 C    3.663500      -1.680300      0.7413000    
 C    3.376500     -0.3240000      0.1918000    
 C    3.768000      -1.683300       2.278300    
 C    2.632600      -2.730600      0.2860000    
 C    2.189400      0.3272000      0.5267000    
 C    4.295600      0.2936000     -0.6565000    
 C    1.952800       1.578900      4.3000001E-03
 C    4.027500       1.562400      -1.169900    
 C    2.840400       2.213800     -0.8350000    
 C   -2.479500      -3.880400      -1.172600    
 C   -1.979300      -2.753200     -0.2824000    
 C  -0.2852000       1.962400     -0.5360000    
 C   -1.433600      -4.966300      -1.350300    
 C   -2.681600       2.586100     -0.8191000    
 C   -3.776600       1.402100       1.423400    
 C   -2.715400     -0.6932000      0.6303000    
 H    4.638300      -2.017300      0.3629000    
 H    4.513300     -0.9560000       2.619000    
 H    4.072400      -2.671400       2.640200    
 H    2.813500      -1.433600       2.754000    
 H    1.632500      -2.521600      0.6812000    
 H    2.924600      -3.729100      0.6288000    
 H    2.561400      -2.757700     -0.8071000    
 H    1.460300     -0.1345000       1.185700    
 H    5.225300     -0.1994000     -0.9275000    
 H    4.743000       2.043500      -1.830400    
 H    2.631900       3.201600      -1.233700    
 H   -2.767100      -3.476100      -2.150500    
 H   -3.392900      -4.310000     -0.7440000    
 H   -1.095400      -2.282900     -0.7293000    
 H   -1.718700      -3.142500      0.7089000    
 H   -1.162200      -5.410800     -0.3874000    
 H   -1.818600      -5.762200      -1.995400    
 H  -0.5255000      -4.564500      -1.811200    
 H   -2.769800       1.653000      -1.383500    
 H   -2.692100       3.410400      -1.538700    
 H   -1.338800       3.251400      0.6860000    
 H   -4.591900       1.351100       2.150900    
 H   -2.838600       1.530900       1.970500    
 H   -4.637100     -8.3400004E-02  0.1672000    


%chk=000047766-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000047766

0 1
S -3.909498 2.684759 1.019353
O 0.693654 2.284271 -0.627003
O -2.634480 -1.861483 0.132173
O -0.845624 0.619846 -1.348807
O -1.100008 -0.622120 1.426610
N -1.519811 2.712037 -0.504192
N -3.383990 -0.074386 1.309731
C 3.209270 -1.709940 1.115843
C 3.091237 -0.487775 0.200720
C 3.272775 -1.275491 2.606695
C 2.059773 -2.726364 0.897702
C 1.897652 0.279332 0.165115
C 4.192040 -0.074804 -0.593379
C 1.840291 1.423308 -0.652659
C 4.112792 1.078874 -1.406501
C 2.926981 1.844132 -1.443100
C -2.110185 -3.577419 -1.506962
C -1.506376 -2.642525 -0.459029
C -0.596016 1.747090 -0.865607
C -1.011502 -4.432405 -2.177921
C -2.946725 2.491064 -0.611419
C -3.275580 1.176177 2.021037
C -2.263127 -0.831770 0.992634
H 4.165890 -2.215702 0.872420
H 4.102348 -0.567056 2.783191
H 3.420467 -2.154926 3.261291
H 2.330868 -0.780907 2.907750
H 1.086906 -2.282503 1.174886
H 2.217649 -3.622439 1.526932
H 2.004975 -3.048386 -0.158696
H 1.021001 -0.009963 0.755694
H 5.118941 -0.660688 -0.570687
H 4.972898 1.383572 -2.012815
H 2.836747 2.743794 -2.058947
H -2.638276 -2.972797 -2.267441
H -2.863205 -4.231136 -1.027526
H -0.792845 -1.924077 -0.900477
H -1.005100 -3.203749 0.351113
H -0.481445 -5.060175 -1.436990
H -1.447062 -5.103770 -2.938861
H -0.260677 -3.794022 -2.679451
H -3.108308 1.477866 -1.009930
H -3.435741 3.232468 -1.266257
H -1.162503 3.587014 -0.116921
H -3.907372 1.213009 2.924584
H -2.220526 1.329321 2.290789
H -4.281472 -0.370154 0.921816


