%chk=000062309.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000062309

0 1
 S    6.082200       1.116300      -1.201900    
 O   -4.856400      -1.653700     -0.4435000    
 N    1.362300      0.1975000      0.3369000    
 N   -2.782600     -0.6242000      6.4700000E-02
 C   -1.394100     -0.7803000      0.4198000    
 C  -0.5227000     -0.9010000     -0.8300000    
 C  -0.9138000      0.3830000       1.288000    
 C   0.9622000     -0.9650000     -0.4680000    
 C   0.5837000      0.2756000       1.580800    
 C    2.794100      0.1468000      0.6319000    
 C    3.587000      5.7399999E-02 -0.6851000    
 C    3.156700       1.381900       1.456800    
 C   -3.313300      0.7282000     -9.3699999E-02
 C   -3.663200      -1.728700     -0.1394000    
 C    5.079600     -4.0800001E-02 -0.4701000    
 C   -3.038700      -3.101600      9.3000002E-02
 C   -3.839600       1.332800       1.008700    
 C   -3.244900       1.292400      -1.332700    
 C    5.748900     -0.9701000      0.2598000    
 C   -4.014600      -4.242500     -0.1524000    
 C   -4.345900       2.623800      0.8578000    
 C   -3.751000       2.583400      -1.483400    
 C    7.153300     -0.7321000      0.2249000    
 C    7.472400      0.3718000     -0.5347000    
 C   -4.301500       3.249100     -0.3881000    
 H   -1.260300      -1.687700       1.015800    
 H  -0.7916000      -1.784700      -1.418200    
 H  -0.6815000     -3.9900001E-02  -1.491500    
 H   -1.064200       1.354300      0.8008000    
 H   -1.456900      0.4011000       2.240700    
 H    1.461200     -0.9923000      -1.439200    
 H    1.179400      -1.906100      5.3500000E-02
 H   0.7741000     -0.5957000       2.221300    
 H   0.8181000       1.172100       2.161800    
 H    3.022200     -0.7403000       1.239600    
 H    3.335800      0.9076000      -1.333200    
 H    3.357400     -0.8537000      -1.247300    
 H    2.821600       1.306900       2.496400    
 H    2.753100       2.301500       1.016800    
 H    4.241600       1.514000       1.523600    
 H   -2.180100      -3.236500     -0.5682000    
 H   -2.708800      -3.167500       1.134800    
 H   -3.884600      0.8446000       1.976500    
 H   -2.827300      0.7737000      -2.188800    
 H    5.281600      -1.786400      0.7950000    
 H   -3.527600      -5.205600      2.9300001E-02
 H   -4.378400      -4.232800      -1.185300    
 H   -4.882600      -4.168900      0.5112000    
 H   -4.776700       3.141100       1.710100    
 H   -3.718800       3.069400      -2.454100    
 H    7.892100      -1.340200      0.7306000    
 H    8.455400      0.7766000     -0.7299000    
 H   -4.696600       4.253900     -0.5058000    


%chk=000062309-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000062309

0 1
S 6.230496 1.862665 -0.160805
O -4.974644 -1.513430 -0.279483
N 1.429108 0.022739 0.602218
N -2.846931 -0.661558 0.123916
C -1.403461 -0.832912 0.470823
C -0.481369 -0.822985 -0.774638
C -0.895486 0.222417 1.479693
C 0.988622 -1.024907 -0.353910
C 0.589575 -0.028415 1.824749
C 2.913499 0.005514 0.805700
C 3.591932 0.708207 -0.422055
C 3.365388 0.694114 2.107619
C -3.308723 0.654182 -0.298370
C -3.774546 -1.715334 0.074961
C 5.083358 0.497087 -0.490705
C -3.281415 -3.120424 0.473984
C -3.838505 1.556805 0.652375
C -3.241329 1.027228 -1.661137
C 5.794181 -0.664941 -0.763263
C -4.387054 -4.179106 0.307320
C -4.281654 2.834466 0.245075
C -3.683540 2.305847 -2.067422
C 7.229936 -0.510688 -0.720218
C 7.637689 0.776458 -0.411965
C -4.200395 3.214042 -1.114963
H -1.306596 -1.820667 0.956391
H -0.782298 -1.624107 -1.477498
H -0.576432 0.147195 -1.295181
H -0.991738 1.235019 1.048059
H -1.500270 0.185737 2.406020
H 1.630951 -0.998832 -1.251774
H 1.105948 -2.047424 0.097726
H 0.683215 -1.017759 2.349180
H 0.921116 0.749919 2.529790
H 3.281981 -1.051809 0.836325
H 3.339039 1.782794 -0.371413
H 3.136484 0.327512 -1.355026
H 3.028152 0.153524 3.008588
H 2.992262 1.734226 2.156788
H 4.468097 0.727952 2.133196
H -2.399482 -3.394991 -0.138658
H -2.935178 -3.102682 1.527489
H -3.915643 1.245833 1.699686
H -2.867674 0.307749 -2.397573
H 5.300208 -1.611853 -0.999734
H -4.012907 -5.175334 0.606217
H -4.730568 -4.226954 -0.739635
H -5.266393 -3.927762 0.923081
H -4.695631 3.528293 0.985162
H -3.633653 2.588047 -3.124967
H 7.931885 -1.325371 -0.915211
H 8.644710 1.178769 -0.319180
H -4.546619 4.204405 -1.430948


