%chk=000005047.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005047

0 1
 S    5.318900      0.4967000       1.269900    
 O    6.756000      0.6921000       1.225900    
 O    4.659700      0.2820000       2.543800    
 O   -3.622200       1.031300      -1.776100    
 N    4.551600       1.782600      0.4179000    
 N   -4.098200      1.8700000E-02  0.2882000    
 N   -5.480700      -1.227100       2.436600    
 C    3.174600       1.649000      6.4999998E-02
 C    4.958200     -0.8924000      0.2342000    
 C   0.4839000       1.388400     -0.6240000    
 C    2.213100       1.476100       1.060800    
 C    2.790700       1.691500      -1.275400    
 C   0.8678000       1.345800      0.7163000    
 C    1.445200       1.561200      -1.619800    
 C    5.839400      -1.223700     -0.7793000    
 C    3.802600      -1.618300      0.4590000    
 C  -0.9191000       1.253300     -0.9831000    
 C    5.555000      -2.318200      -1.596000    
 C    3.518300      -2.712800     -0.3577000    
 C   -5.487400     -0.2442000      0.2001000    
 C    4.394400      -3.062700      -1.385100    
 C   -6.153200     -0.8520000       1.252000    
 C   -1.877300      0.7139000     -0.1960000    
 C   -3.291300      0.6160000     -0.6717000    
 C   -6.152900      0.1211000     -0.9595000    
 C   -7.521300      -1.101100       1.142000    
 C   -7.520900     -0.1281000      -1.069400    
 C   -8.205100     -0.7392000     -1.8800000E-02
 H    5.131800       2.267700     -0.2792000    
 H    2.480900       1.472800       2.112800    
 H    3.531300       1.823400      -2.059800    
 H   0.1527000       1.240100       1.526900    
 H    1.165300       1.594900      -2.670000    
 H    6.743200     -0.6520000     -0.9649000    
 H    3.110500      -1.369300       1.256800    
 H   -1.183100       1.615400      -1.974300    
 H    6.235900      -2.589500      -2.397400    
 H    2.615200      -3.293300     -0.1930000    
 H    4.172800      -3.914700      -2.021200    
 H   -1.657700      0.3150000      0.7882000    
 H   -3.655300     -0.2665000       1.155700    
 H   -5.705100      0.5964000      -1.818500    
 H   -8.067200      -1.576700       1.952800    
 H   -8.054900      0.1531000      -1.972600    
 H   -9.270300     -0.9331000     -0.1045000    
 H   -6.002300      -1.668900       3.182900    
 H   -4.492600      -1.066900       2.561300    


%chk=000005047-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000005047

0 1
S 5.510016 0.323364 1.313079
O 7.038108 0.873871 1.296885
O 4.753482 -0.176770 2.657950
O -3.707995 0.802027 -1.798120
N 4.468881 1.858474 0.661305
N -4.414035 0.147736 0.350825
N -5.969079 -0.132034 2.582566
C 3.128455 1.611822 0.285581
C 5.366057 -1.069717 0.031551
C 0.368664 1.233670 -0.380055
C 2.190398 1.213216 1.287041
C 2.674095 1.806843 -1.051266
C 0.844744 1.017034 0.950745
C 1.314733 1.643732 -1.365241
C 6.348779 -1.142187 -0.970354
C 4.288084 -1.963334 0.146044
C -1.030148 1.062095 -0.777179
C 6.232835 -2.181612 -1.922249
C 4.188940 -2.991204 -0.820537
C -5.788533 -0.127978 0.131879
C 5.154379 -3.095819 -1.849650
C -6.584472 -0.319959 1.308520
C -2.081090 0.665399 0.005310
C -3.446546 0.550096 -0.577438
C -6.375765 -0.266055 -1.150824
C -7.930292 -0.732332 1.173513
C -7.728003 -0.656361 -1.263269
C -8.499752 -0.913423 -0.106853
H 5.068841 2.251612 -0.086868
H 2.543622 1.079490 2.313859
H 3.387509 2.100089 -1.831541
H 0.144892 0.713475 1.736866
H 0.970980 1.817608 -2.391790
H 7.184941 -0.435180 -0.983080
H 3.572381 -1.872143 0.968905
H -1.279685 1.274428 -1.827456
H 6.985182 -2.278520 -2.711797
H 3.362655 -3.707124 -0.764682
H 5.071823 -3.896897 -2.591966
H -1.947096 0.423592 1.068619
H -4.098971 -0.078934 1.301890
H -5.761265 -0.075956 -2.032748
H -8.537135 -0.887094 2.074315
H -8.173485 -0.767073 -2.257488
H -9.544700 -1.229181 -0.197156
H -6.477346 -0.504550 3.385940
H -5.537183 0.779564 2.758220


