%chk=000068847.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000068847

0 1
 S   -3.781400      0.4565000      0.5468000    
 O   -4.149300     -5.0900001E-02   1.856100    
 O   -4.101100       1.826100      0.1865000    
 N   7.5300001E-02   2.311000      0.1829000    
 N   -2.098600      0.2167000      0.3450000    
 N    5.442200     -0.1643000     -0.9738000    
 N   -4.436200     -0.6047000     -0.6589000    
 C   0.9673000     -3.8400002E-02  0.3214000    
 C    1.322700       1.512600      0.2753000    
 C   1.4300000E-02 -0.3301000       1.491400    
 C   -1.202200      0.5906000       1.473400    
 C    2.342600       1.855700     -0.8783000    
 C  -0.7982000       2.058800       1.344200    
 C    2.227400     -0.8881000      0.3509000    
 C    3.369800     -0.3430000     -0.2486000    
 C    3.507500      0.9266000     -0.8434000    
 C   0.3253000       3.751700      8.0200002E-02
 C    4.572400      -1.018900     -0.3320000    
 C    2.355900      -2.193000      0.8446000    
 C    4.804600       1.017800      -1.290900    
 C    4.716900      -2.308600      0.1770000    
 C    3.577600      -2.881100      0.7647000    
 C   -4.039900     -0.3325000      -2.068300    
 C   -4.341800      -2.056700     -0.3453000    
 C   -5.117900     -0.7848000      -3.038700    
 C   -5.554900      -2.529100      0.4379000    
 H   0.4561000     -0.2949000     -0.6179000    
 H    1.829800       1.761000       1.221900    
 H  -0.3234000      -1.373200       1.461800    
 H   0.5505000     -0.1970000       2.440700    
 H   -1.736100      0.4447000       2.419100    
 H    2.712000       2.881700     -0.7709000    
 H    1.845600       1.771300      -1.852700    
 H   -1.706000       2.668900       1.260600    
 H  -0.2926000       2.372800       2.267800    
 H   -1.717500      0.4998000     -0.5679000    
 H  -0.6177000       4.311100      8.9000002E-02
 H   0.8029000       4.005600     -0.8711000    
 H   0.9488000       4.121500      0.9019000    
 H    1.508100      -2.700000       1.296700    
 H    5.339200       1.806400      -1.801400    
 H    6.408000     -0.3726000      -1.186200    
 H    5.654500      -2.849000      0.1168000    
 H    3.642100      -3.890800       1.164600    
 H   -3.894000      0.7443000      -2.206900    
 H   -3.088300     -0.8254000      -2.297500    
 H   -4.253200      -2.662100      -1.252900    
 H   -3.429000      -2.258700      0.2273000    
 H   -5.266600      -1.868100      -3.022300    
 H   -6.077500     -0.3140000      -2.800000    
 H   -4.845800     -0.5032000      -4.061000    
 H   -5.652100      -2.020200       1.399900    
 H   -6.474400      -2.346700     -0.1283000    
 H   -5.483200      -3.603700      0.6333000    


%chk=000068847-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000068847

0 1
S -3.763437 0.800029 -0.012769
O -4.212956 0.761098 1.546808
O -3.969857 2.141777 -0.908283
N 0.125816 2.228981 0.349955
N -1.928833 0.296582 -0.087934
N 5.647984 -0.059839 -0.746082
N -4.681465 -0.584267 -0.903155
C 1.043192 -0.096319 0.242392
C 1.394192 1.432821 0.407954
C -0.038135 -0.542626 1.254219
C -1.253591 0.409594 1.245175
C 2.425021 1.918836 -0.660080
C -0.773917 1.858492 1.474336
C 2.306136 -0.955730 0.301556
C 3.483685 -0.337503 -0.170840
C 3.629891 1.009937 -0.647054
C 0.301312 3.696073 0.251144
C 4.744051 -1.000343 -0.231729
C 2.425798 -2.292042 0.732513
C 4.971127 1.159162 -0.991764
C 4.863224 -2.345736 0.190234
C 3.687526 -2.965891 0.671251
C -4.449058 -0.481937 -2.380244
C -4.352478 -1.918630 -0.298924
C -5.672645 -1.052787 -3.123292
C -5.211302 -2.236276 0.935736
H 0.609809 -0.196557 -0.777175
H 1.872097 1.557023 1.416471
H -0.376508 -1.567861 1.020478
H 0.388667 -0.553976 2.277574
H -1.978199 0.118835 2.026813
H 2.721603 2.962869 -0.454717
H 1.924890 1.910610 -1.651216
H -1.641515 2.542418 1.482606
H -0.262707 1.938668 2.465050
H -1.504985 1.024593 -0.714415
H -0.695002 4.170703 0.252059
H 0.796042 3.967691 -0.694817
H 0.892937 4.126378 1.095144
H 1.557586 -2.837657 1.117620
H 5.508875 2.019439 -1.386742
H 6.639451 -0.216813 -0.911183
H 5.811229 -2.893441 0.155923
H 3.743291 -4.006927 1.010090
H -4.342056 0.589646 -2.625625
H -3.518606 -1.008039 -2.685518
H -4.558009 -2.656245 -1.098235
H -3.265799 -1.991926 -0.074647
H -5.831148 -2.123023 -2.898415
H -6.583137 -0.501118 -2.835900
H -5.524329 -0.953156 -4.214409
H -5.026945 -1.508878 1.742798
H -6.283267 -2.196114 0.676534
H -4.975048 -3.251194 1.307229


