%chk=000054996.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000054996

0 1
 S   0.9538000      0.7438000     -0.9915000    
 O   -1.645300       2.496700      0.2680000    
 N   -2.120300      0.1969000      0.3373000    
 N    3.521700      9.7800002E-02  -1.458600    
 N    3.032000      0.2418000      0.7047000    
 C   -4.186900      -1.059800      0.1077000    
 C   -3.521200      0.1550000      0.1390000    
 C   -5.567800      -1.077900     -8.8900000E-02
 C    4.689800     -0.1874000     -0.7991000    
 C    4.358100     -9.0999998E-02  0.5495000    
 C   -4.200500       1.352700     -2.1299999E-02
 C   -6.264900      0.1193000     -0.2516000    
 C   -3.443300      -2.347000      0.2818000    
 C    2.561500      0.3470000     -0.5179000    
 C   -5.581200       1.334500     -0.2178000    
 C   -6.324300      -2.365200     -0.1295000    
 C   0.1454000      0.9620000      0.6212000    
 C   -1.307100       1.322500      0.3943000    
 C    5.968800     -0.5117000      -1.252800    
 C    5.348900     -0.3288000       1.517000    
 C    6.942500     -0.7452000     -0.2761000    
 C    6.640200     -0.6559000       1.084600    
 H   -3.753200       2.334600     -7.7000000E-03
 H   -1.658600     -0.7015000      0.4468000    
 H   -7.340700      0.1239000     -0.4057000    
 H   -2.692900      -2.456900     -0.5093000    
 H   -2.942200      -2.362400       1.256300    
 H   -4.062300      -3.245400      0.2428000    
 H    3.392600      0.1200000      -2.461300    
 H   -6.125500       2.266000     -0.3443000    
 H   -5.976300      -2.996100     -0.9540000    
 H   -6.231200      -2.902300      0.8202000    
 H   -7.395000      -2.196300     -0.2922000    
 H   0.6233000       1.775000       1.177700    
 H   0.2278000      4.6700001E-02   1.216400    
 H    6.200900     -0.5803000      -2.309500    
 H    5.124100     -0.2619000       2.576700    
 H    7.953800      -1.001000     -0.5829000    
 H    7.418400     -0.8430000       1.820200    


%chk=000054996-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000054996

0 1
S 1.177638 2.983149 -1.225361
O -2.298761 3.536514 -0.078321
N -1.495770 1.326561 0.226937
N 3.054697 0.926268 -1.404027
N 1.387229 0.510299 0.095770
C -2.641644 -0.837545 0.398038
C -2.700389 0.564678 0.107253
C -3.821863 -1.623499 0.259540
C 3.352205 -0.333293 -0.848414
C 2.300897 -0.576863 0.098875
C -3.923323 1.170781 -0.288420
C -5.031830 -1.005978 -0.147180
C -1.330481 -1.464836 0.843133
C 1.881601 1.381358 -0.801722
C -5.079748 0.377912 -0.412194
C -3.819354 -3.119543 0.542225
C 0.071652 3.214906 0.315213
C -1.362058 2.702928 0.126636
C 4.402550 -1.245015 -1.067447
C 2.299688 -1.767478 0.858719
C 4.383225 -2.430060 -0.298990
C 3.350481 -2.685283 0.647890
H -3.949268 2.243230 -0.483810
H -0.598660 0.813926 0.350600
H -5.936205 -1.616882 -0.250729
H -0.585850 -1.482771 0.024505
H -0.874200 -0.902178 1.680562
H -1.471753 -2.502733 1.180065
H 3.611220 1.439711 -2.085373
H -6.021454 0.846322 -0.719335
H -3.093712 -3.661044 -0.093683
H -3.560183 -3.342464 1.595184
H -4.816874 -3.549482 0.349522
H 0.031861 4.304105 0.457281
H 0.603325 2.725141 1.146904
H 5.200800 -1.054018 -1.791800
H 1.511145 -1.964119 1.590525
H 5.181398 -3.167836 -0.433369
H 3.374666 -3.615670 1.224997


