%chk=000021793.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000021793

0 1
 S    3.924000     -0.5683000     -0.5076000    
 O   -4.459400       1.707200      -1.527300    
 O   0.2098000      0.8306000       1.433400    
 N   -3.399200      5.3399999E-02  0.5718000    
 N   -1.011900      -1.337000       1.235300    
 C   -3.523700     -0.3677000     -0.8250000    
 C   -3.407600      0.7849000      -1.839800    
 C   -3.401800      -1.102900       1.459100    
 C   -4.481700      0.9750000      0.9219000    
 C   -2.249100      -2.037600       1.115600    
 C   -2.076400       1.530300      -1.706100    
 C   -3.615800      0.3112000      -3.281100    
 C   0.1855000      -1.790100      0.6288000    
 C    1.298000     -0.9617000      0.3981000    
 C   -4.312500       1.461500       2.348400    
 C    2.449500      -1.496500     -0.1851000    
 C   0.2182000      -3.139500      0.2801000    
 C    2.468400      -2.859000     -0.5296000    
 C    1.191300      0.4627000      0.7932000    
 C    2.226600       1.459000      0.4304000    
 C    1.360600      -3.674900     -0.3001000    
 C    3.445500       1.100000     -0.1507000    
 C    3.662400      -3.514300      -1.157100    
 C    1.951400       2.813200      0.6903000    
 C    4.373500       2.108200     -0.4639000    
 C    2.881000       3.802400      0.3726000    
 C    4.093400       3.449800     -0.2055000    
 H   -4.481900     -0.8860000     -0.9708000    
 H   -2.733300      -1.064300      -1.115700    
 H   -4.349500      -1.653800       1.401900    
 H   -3.258900     -0.8078000       2.504400    
 H   -4.394200       1.933100      0.4195000    
 H   -5.482200      0.5560000      0.7667000    
 H   -2.394900      -2.517800      0.1430000    
 H   -2.262600      -2.854500       1.849300    
 H   -2.017000       2.351700      -2.429600    
 H   -1.225500      0.8624000      -1.875700    
 H   -1.966500       1.991300     -0.7185000    
 H   -4.597600     -0.1618000      -3.395700    
 H   -3.594700       1.155200      -3.980000    
 H   -2.846400     -0.4074000      -3.581100    
 H   -1.025800     -0.3994000       1.614800    
 H   -4.611600      0.7088000       3.084600    
 H   -3.283300       1.774800       2.557900    
 H   -4.957100       2.331300       2.523800    
 H   -4.403100       2.449900      -2.152700    
 H  -0.6067000      -3.821100      0.4635000    
 H    1.373500      -4.729900     -0.5605000    
 H    3.903600      -3.047700      -2.118000    
 H    4.529400      -3.466100     -0.4897000    
 H    3.484800      -4.576400      -1.362400    
 H    1.010200       3.122100       1.138600    
 H    5.333100       1.860900     -0.9146000    
 H    2.656800       4.845200      0.5765000    
 H    4.822200       4.215300     -0.4545000    


%chk=000021793-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000021793

0 1
S 4.179047 -0.515833 -0.092817
O -4.650200 2.121768 -1.524052
O -0.059144 1.043274 0.525882
N -3.662768 -0.033034 0.448829
N -1.077249 -1.322650 0.491610
C -4.406526 -0.184069 -0.822805
C -4.043784 0.822594 -1.949035
C -3.443373 -1.318197 1.148257
C -4.198392 1.046162 1.331477
C -2.284571 -2.143440 0.543406
C -2.524509 0.992225 -2.126134
C -4.728633 0.380032 -3.263579
C 0.186258 -1.800603 0.248474
C 1.340944 -0.894716 0.200614
C -3.152228 1.584801 2.326378
C 2.632662 -1.487100 -0.019497
C 0.399591 -3.198869 0.040468
C 2.834110 -2.877657 -0.205612
C 1.131083 0.551909 0.369066
C 2.263691 1.528002 0.363905
C 1.684520 -3.706404 -0.175394
C 3.625802 1.184592 0.175470
C 4.209781 -3.475238 -0.436628
C 1.943937 2.903050 0.562349
C 4.639970 2.176410 0.182986
C 2.939132 3.892316 0.572436
C 4.297149 3.526057 0.381076
H -5.510362 -0.115093 -0.664391
H -4.202322 -1.194580 -1.224041
H -4.357919 -1.962124 1.167070
H -3.187414 -1.092829 2.198335
H -4.520714 1.861942 0.664764
H -5.106183 0.694182 1.885105
H -2.556743 -2.516748 -0.469541
H -2.127961 -3.038556 1.180335
H -2.307061 1.720222 -2.932957
H -2.047346 0.033986 -2.403666
H -2.061153 1.337395 -1.188393
H -5.818208 0.274459 -3.113351
H -4.564328 1.132773 -4.057579
H -4.325152 -0.583624 -3.626548
H -1.179387 -0.289504 0.539999
H -2.843430 0.829159 3.072671
H -2.247243 1.915125 1.787679
H -3.572437 2.443661 2.882789
H -4.336362 2.827696 -2.145158
H -0.453213 -3.881692 0.043857
H 1.815079 -4.784474 -0.329454
H 4.690839 -3.068616 -1.347835
H 4.897195 -3.270203 0.407305
H 4.140359 -4.569777 -0.554200
H 0.886923 3.146402 0.705651
H 5.686419 1.887699 0.034628
H 2.669848 4.942168 0.727966
H 5.082774 4.289473 0.386929


