%chk=000100712.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000100712

0 1
 S   0.9950000       1.630500     -0.2672000    
 O    1.161800       2.149200      -1.620600    
 O    1.127100       2.538600      0.8668000    
 N    2.059900      0.2793000     -5.6699999E-02
 N    3.332700      0.7330000     -0.3735000    
 N   0.8758000      -3.161800     -0.7405000    
 C  -0.5802000      0.8887000     -0.1407000    
 C    1.971000     -0.4781000       1.218500    
 C   -1.464300       1.296000      0.8585000    
 C  -0.9550000     -0.1114000      -1.038200    
 C    2.404400      -1.922900       1.005500    
 C   -3.097600     -0.2964000      6.3000001E-02
 C   -2.722900      0.7033000      0.9604000    
 C   -2.213700     -0.7039000     -0.9363000    
 C   -4.443500     -0.9299000      0.1714000    
 C    1.549400      -2.614200      2.9500000E-02
 H   0.9441000     -0.4714000       1.597800    
 H    2.598000     -7.4999998E-03   1.985400    
 H   -1.203000       2.073100       1.570500    
 H  -0.2795000     -0.4344000      -1.825600    
 H    3.447600      -1.969800      0.6736000    
 H    2.356900      -2.452700       1.964100    
 H   -3.403700       1.030700       1.741700    
 H   -2.495000      -1.480000      -1.643100    
 H    3.938300     -8.3400004E-02 -0.4327000    
 H    3.664700       1.286600      0.4156000    
 H   -4.418300      -1.971200     -0.1676000    
 H   -4.793400     -0.9397000       1.209300    
 H   -5.167600     -0.3800000     -0.4377000    


%chk=000100712-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000100712

0 1
S 0.124157 -1.414202 -1.088123
O 1.031668 0.180682 -1.300730
O 0.497889 -2.068190 0.389382
N 4.062310 -0.831613 0.084906
N 3.607186 -0.528344 -1.080321
N 5.168798 -2.747575 3.144369
C -1.522607 -0.554544 -0.775024
C 3.104282 -0.567558 1.196757
C -2.178234 -0.839648 0.433172
C -2.066482 0.309218 -1.743546
C 3.880469 -0.495609 2.528809
C -4.017641 0.645273 -0.270718
C -3.430484 -0.233587 0.676804
C -3.318472 0.906441 -1.480082
C -5.349987 1.315830 0.011956
C 4.593406 -1.741930 2.861566
H 2.356459 -1.392840 1.194788
H 2.525468 0.360074 1.023446
H -1.700778 -1.510081 1.157496
H -1.522525 0.533093 -2.666679
H 4.613454 0.332110 2.501633
H 3.163379 -0.271777 3.340687
H -3.957954 -0.446638 1.614007
H -3.755569 1.586275 -2.220996
H 4.323475 -0.766716 -1.805531
H 2.053545 -0.059640 -1.344322
H -5.944900 1.443047 -0.909621
H -5.952370 0.735187 0.731678
H -5.198943 2.323561 0.445439


