%chk=000052879.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052879

0 1
 S   -5.018100       2.373400     -9.2000002E-03
 O  -0.3214000     -7.0400000E-02  -1.876800    
 O   0.8377000       1.640500       2.236900    
 N   -1.139500      0.7295000       1.400700    
 N   0.6197000      0.8718000      3.9900001E-02
 N    4.232500      0.2875000     -0.6723000    
 C   -1.633500      0.1735000      0.1618000    
 C   -2.023200      -1.293200      0.3357000    
 C   -2.770700       1.010300     -0.4084000    
 C  -0.9058000      -2.070600       1.044300    
 C   -2.356500      -1.929800      -1.020400    
 C   -2.412200       2.494200     -0.4765000    
 C  -0.3826000      0.2939000     -0.7092000    
 C   -4.029100      0.9218000      0.4504000    
 C   -1.249500      -3.552000       1.182200    
 C   -2.698000      -3.411300     -0.8790000    
 C   -1.588900      -4.179100     -0.1665000    
 C   -3.679300       3.225000     -0.8877000    
 C   0.1920000       1.140600       1.324900    
 C    1.957700       1.154500     -0.4401000    
 C    2.901300     -5.2000000E-03 -0.1570000    
 C    5.003600     -0.9458000     -0.8409000    
 C    4.939800       1.209700      0.2182000    
 C    5.219900      -1.644400      0.4907000    
 C    6.304000       1.575700     -0.3416000    
 H   -2.906200      -1.371000      0.9836000    
 H   -3.004500      0.6889000      -1.432500    
 H   4.0100001E-02  -1.993400      0.4946000    
 H  -0.7267000      -1.676200       2.051100    
 H   -3.210600      -1.437100      -1.494700    
 H   -1.523800      -1.891200      -1.723300    
 H   -2.080000       2.887100      0.4924000    
 H   -1.613700       2.695700      -1.198900    
 H   -1.692100      0.8082000       2.248800    
 H   -4.604500      1.3500000E-02  0.2511000    
 H   -3.825400      0.9805000       1.523300    
 H  -0.4061000      -4.085900       1.634500    
 H   -2.101900      -3.667200       1.863100    
 H   -3.634100      -3.517200     -0.3169000    
 H   -2.870700      -3.848200      -1.869300    
 H  -0.6918000      -4.194300     -0.7977000    
 H   -1.895600      -5.221100     -2.2000000E-02
 H   -3.645700       4.285200     -0.6225000    
 H   -3.852500       3.137100      -1.964800    
 H    1.903600       1.341800      -1.519100    
 H    2.287300       2.074800      5.1300000E-02
 H    2.902900     -0.2223000      0.9190000    
 H    2.484700     -0.8930000     -0.6524000    
 H    4.462600      -1.621300      -1.516500    
 H    5.959300     -0.7684000      -1.345100    
 H    5.028200      0.8556000       1.251400    
 H    4.384700       2.152400      0.2787000    
 H    5.870200      -1.089500       1.172300    
 H    4.291400      -1.898500       1.009300    
 H    5.729300      -2.597600      0.3032000    
 H    7.032800      0.7665000     -0.2371000    
 H    6.244800       1.865700      -1.396400    
 H    6.707400       2.433500      0.2084000    


%chk=000052879-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000052879

0 1
S -5.177349 2.369672 -0.483220
O -0.154876 -0.062231 -1.863951
O 0.768285 1.868223 2.328161
N -1.197015 0.872511 1.419000
N 0.634784 0.965148 0.115241
N 4.343112 0.393065 -0.436516
C -1.623373 0.209978 0.164868
C -1.995871 -1.298539 0.437321
C -2.766897 1.001514 -0.556270
C -0.807094 -2.086348 1.052544
C -2.537562 -2.049866 -0.808414
C -2.434568 2.495798 -0.804970
C -0.320980 0.327211 -0.677986
C -4.103487 0.967011 0.220357
C -1.218203 -3.529896 1.424618
C -2.941629 -3.501233 -0.448763
C -1.775038 -4.284722 0.195337
C -3.693684 3.153191 -1.396828
C 0.120644 1.299707 1.414827
C 2.016869 1.254171 -0.294136
C 2.944246 0.018787 -0.144893
C 5.098878 -0.604286 -1.233191
C 5.055717 0.951007 0.741749
C 5.439269 -1.941010 -0.517120
C 6.315491 1.753203 0.366208
H -2.809996 -1.275556 1.197884
H -2.913008 0.522639 -1.543225
H 0.018313 -2.131676 0.312326
H -0.418565 -1.561033 1.945552
H -3.416453 -1.529567 -1.232986
H -1.758230 -2.053503 -1.594330
H -2.166267 2.982571 0.151265
H -1.581497 2.605488 -1.499959
H -1.774436 0.950238 2.253834
H -4.653031 0.022876 0.084654
H -3.960642 1.159518 1.298561
H -0.349655 -4.069583 1.848611
H -1.993511 -3.498954 2.218653
H -3.795760 -3.477092 0.260532
H -3.297241 -4.022080 -1.358395
H -0.964754 -4.415634 -0.551081
H -2.110631 -5.298765 0.486511
H -3.726740 4.240497 -1.227292
H -3.803789 2.938581 -2.472223
H 2.015129 1.581755 -1.347254
H 2.377270 2.080629 0.341371
H 2.815080 -0.405756 0.879407
H 2.614544 -0.753443 -0.863737
H 4.504460 -0.819316 -2.141625
H 6.034236 -0.129681 -1.582991
H 5.326253 0.155315 1.480413
H 4.351442 1.624212 1.265603
H 6.088674 -1.779765 0.362612
H 4.523325 -2.458447 -0.176221
H 5.973003 -2.618698 -1.209336
H 7.101153 1.112788 -0.073974
H 6.061729 2.539999 -0.365962
H 6.743227 2.232580 1.265830


