%chk=000049046.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000049046

0 1
 S    3.161500      -1.314100       1.517000    
 O   4.3900002E-02  0.9028000      7.8000002E-02
 O   0.9305000      0.9288000       2.202300    
 N   -3.629000      0.6157000     -3.9400000E-02
 C   -4.592300       1.073000      -1.050700    
 C   -3.900800     -0.7711000      0.3644000    
 C   -6.025800      0.9916000     -0.5240000    
 C   -5.311800     -0.9126000      0.9376000    
 C   -6.363100     -0.4171000     -4.8799999E-02
 C   -2.261200      0.7439000     -0.5410000    
 C   -1.269800      0.7958000      0.6106000    
 C    1.055400      0.9606000      0.9879000    
 C    2.370100       1.072000      0.3071000    
 C    2.369000      -2.634500     -0.8111000    
 C    3.386200      -2.666200      0.3293000    
 C    3.377300      0.1206000      0.4698000    
 C   0.9185000      -2.791100     -0.3463000    
 C    2.580500       2.176000     -0.5190000    
 C    4.594700      0.2735000     -0.1937000    
 C  -3.7099998E-02  -2.854100      -1.528300    
 C    3.798100       2.328800      -1.182400    
 C    4.805100       1.377600      -1.019600    
 H   -4.502200      0.4805000      -1.970700    
 H   -4.389600       2.118300      -1.314300    
 H   -3.203300      -1.100300       1.141300    
 H   -3.783300      -1.455600     -0.4864000    
 H   -6.152600       1.697600      0.3067000    
 H   -6.726800       1.294100      -1.310100    
 H   -5.506400      -1.961600       1.187900    
 H   -5.388200     -0.3412000       1.871500    
 H   -7.353600     -0.4296000      0.4189000    
 H   -6.404400      -1.094100     -0.9108000    
 H   -2.143100       1.679700      -1.104400    
 H   -2.000400     -5.4699998E-02  -1.248100    
 H   -1.316700     -0.1102000       1.223300    
 H   -1.475300       1.665200       1.247200    
 H    2.607800      -3.463100      -1.490600    
 H    2.474600      -1.721200      -1.408000    
 H    4.402600      -2.635900     -7.5900003E-02
 H    3.294100      -3.609400      0.8787000    
 H   0.6171000      -1.958700      0.2959000    
 H   0.8162000      -3.709200      0.2441000    
 H    1.807700       2.928700     -0.6534000    
 H    5.400800     -0.4465000     -7.6800004E-02
 H   0.1952000      -3.704200      -2.177500    
 H   -1.067500      -2.966500      -1.176300    
 H   1.8900000E-02  -1.938200      -2.125400    
 H    3.962600       3.189200      -1.824500    
 H    5.754000       1.498200      -1.534200    


%chk=000049046-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000049046

0 1
S 2.062288 -1.758395 0.817858
O -0.474653 1.997409 0.377245
O -0.194451 -0.172817 1.183343
N -4.179871 1.226680 0.233071
C -5.198956 1.365000 -0.838196
C -4.409735 0.001231 1.044831
C -6.619376 1.436191 -0.239566
C -5.800998 0.033202 1.707677
C -6.908042 0.198167 0.641436
C -2.787060 1.328649 -0.259391
C -1.892755 1.947411 0.832592
C 0.285685 0.839447 0.608771
C 1.680188 0.971820 0.111454
C 3.683441 -3.312624 -1.025767
C 3.557655 -2.878873 0.447482
C 2.597270 -0.133375 0.149377
C 2.532650 -4.228325 -1.501457
C 2.113668 2.225744 -0.404701
C 3.917528 0.074930 -0.332065
C 2.676876 -4.633529 -2.983800
C 3.424203 2.412714 -0.874598
C 4.327945 1.325529 -0.832614
H -5.150746 0.505718 -1.559292
H -4.981988 2.287420 -1.408829
H -3.620692 -0.074421 1.814002
H -4.327264 -0.916504 0.404078
H -6.698058 2.353806 0.375335
H -7.359635 1.515462 -1.059212
H -5.953164 -0.897681 2.287222
H -5.838554 0.881796 2.417747
H -7.900973 0.287743 1.121453
H -6.938171 -0.708624 0.001947
H -2.765400 1.983621 -1.149536
H -2.367429 0.340229 -0.561938
H -1.947164 1.365932 1.768522
H -2.165232 2.997313 1.016785
H 4.647284 -3.852527 -1.145458
H 3.737782 -2.423328 -1.683406
H 4.471172 -2.395724 0.834554
H 3.350337 -3.752057 1.093172
H 1.568594 -3.706365 -1.346220
H 2.505401 -5.137513 -0.866362
H 1.390997 3.045355 -0.419926
H 4.646099 -0.738664 -0.313158
H 3.626557 -5.173496 -3.161188
H 1.849178 -5.293245 -3.302135
H 2.669418 -3.742661 -3.639878
H 3.739274 3.385801 -1.264243
H 5.356979 1.447630 -1.189216


