%chk=000068878.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000068878

0 1
 S   -5.460300       1.475700      0.1093000    
 O  -0.1054000       1.500400      0.4848000    
 O  -0.9633000      -2.318100     -0.3110000    
 O   -5.020500       2.773500     -0.3832000    
 O   -6.643400      0.8481000     -0.4625000    
 N    4.188600     -0.2764000      0.1522000    
 N   0.5657000     -0.2773000     -0.8438000    
 N   -5.652700       1.565800       1.804700    
 C    5.922900       1.436000      0.1077000    
 C    6.319300       2.881600      3.8600001E-02
 C    6.109200       2.100100      -1.225100    
 C    4.544100       1.077900      0.5586000    
 C    2.744800     -0.5429000      0.2149000    
 C    4.795800      -1.277900       1.032300    
 C    2.682800      -2.070900      0.1627000    
 C    4.027000      -2.546700      0.7028000    
 C    1.961700      9.3699999E-02 -0.9264000    
 C  -0.3592000      0.4705000     -0.1344000    
 C   -1.747500     -5.8499999E-02 -0.1249000    
 C   -2.814000      0.8349000     -2.5699999E-02
 C   -1.991700      -1.429100     -0.2133000    
 C   -4.124800      0.3578000     -1.4900000E-02
 C   -3.302500      -1.906300     -0.2031000    
 C   -4.369000      -1.012700     -0.1036000    
 C   -1.307400      -3.699300     -0.3968000    
 H    6.686400      0.7509000      0.4554000    
 H    5.584800       3.636000      0.2927000    
 H    7.336300       3.139800      0.3077000    
 H    6.984600       1.830000      -1.803100    
 H    5.235300       2.331600      -1.821400    
 H    3.842800       1.802300      0.1284000    
 H    4.467500       1.204900       1.646300    
 H    2.338400     -0.2115000       1.181800    
 H    4.655000      -1.032100       2.092800    
 H    5.865900      -1.410300      0.8454000    
 H    1.857300      -2.455400      0.7715000    
 H    2.548000      -2.449100     -0.8579000    
 H    3.907600      -3.185500       1.583800    
 H    4.549300      -3.128600     -6.5800004E-02
 H    2.031600       1.185700     -0.9061000    
 H    2.329600     -0.2462000      -1.901100    
 H   0.2743000      -1.108600      -1.348400    
 H   -2.621300       1.902500      4.4700000E-02
 H   -3.569500      -2.955500     -0.2669000    
 H   -5.381900      -1.405500     -9.0599999E-02
 H   -1.815300      -4.046600      0.5094000    
 H   -1.876900      -3.918400      -1.306400    
 H  -0.3691000      -4.259500     -0.4681000    
 H   -6.483500       1.121600       2.214600    
 H   -5.375700       2.438600       2.270300    


%chk=000068878-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000068878

0 1
S -5.066933 1.922770 0.391298
O 0.163803 1.192989 -0.225454
O -1.394100 -2.709172 -0.935742
O -4.368482 3.292258 -0.140187
O -6.579527 1.474173 -0.019468
N 4.188468 -0.210688 0.354127
N 0.674309 -0.986715 -0.848249
N -5.068731 1.954735 2.235472
C 5.560795 1.888320 0.371465
C 5.567899 3.381808 0.008842
C 5.824233 2.320644 -1.075480
C 4.244476 1.216772 0.738647
C 2.832620 -0.831187 0.456888
C 5.180944 -1.101548 1.000227
C 3.090021 -2.298641 0.917131
C 4.616191 -2.507574 0.716713
C 2.117705 -0.712414 -0.919585
C -0.211933 0.001357 -0.485392
C -1.685528 -0.362787 -0.415137
C -2.552585 0.711444 -0.104014
C -2.267938 -1.653731 -0.622848
C -3.927584 0.483830 -0.003449
C -3.669198 -1.850965 -0.523206
C -4.516576 -0.772545 -0.206144
C -1.949733 -4.050549 -1.163157
H 6.432041 1.531717 0.934474
H 4.606832 3.906315 -0.008351
H 6.408262 3.996833 0.343916
H 6.837861 2.222146 -1.475214
H 5.032313 2.130076 -1.806219
H 3.412102 1.740623 0.230870
H 4.071869 1.338967 1.840912
H 2.200374 -0.296885 1.201399
H 5.249721 -0.926899 2.105724
H 6.186729 -0.948300 0.569911
H 2.831144 -2.413221 1.985760
H 2.481259 -3.027646 0.351233
H 5.035883 -3.279208 1.384944
H 4.838138 -2.792288 -0.327882
H 2.254530 0.316439 -1.293833
H 2.583802 -1.409311 -1.639015
H 0.301036 -1.926578 -1.016935
H -2.100676 1.700659 0.031785
H -4.108156 -2.837467 -0.690698
H -5.602165 -0.894593 -0.139215
H -2.462009 -4.423788 -0.257528
H -2.643620 -4.049281 -2.023609
H -1.079844 -4.684579 -1.387001
H -6.056173 1.997461 2.539981
H -4.512167 2.767223 2.550194


