%chk=000053311.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000053311

0 1
 S   -5.429400      0.1094000      0.5883000    
 O   -5.425000      0.6805000       1.932800    
 O   -6.255600      0.7045000     -0.4599000    
 N   0.2061000      2.6000001E-02  -1.306000    
 N    3.867000     -4.4100001E-02  0.7342000    
 C    1.447500      2.0999999E-03 -0.6141000    
 C    2.033800      -1.223900     -0.2839000    
 C    2.072200       1.205100     -0.2696000    
 C    3.261000      -1.199800      0.3999000    
 C    3.298000       1.134100      0.4136000    
 C   -1.121800      4.5299999E-02 -0.8599000    
 C   -3.774700      8.4600002E-02  3.1800002E-02
 C    1.428300      -2.447900     -0.6179000    
 C    1.505800       2.451500     -0.5890000    
 C   -2.176100      6.8400003E-02  -1.779800    
 C   -1.407000      4.2100001E-02  0.5103000    
 C    3.849800      -2.417300      0.7315000    
 C    3.924900       2.328300      0.7595000    
 C   -3.498200      8.8000000E-02  -1.335400    
 C   -2.729000      6.1600000E-02  0.9547000    
 C    2.037600      -3.651200     -0.2750000    
 C    2.152700       3.630800     -0.2319000    
 C    3.250800      -3.635500      0.4010000    
 C    3.364700       3.568600      0.4438000    
 C   -5.883500      -1.611300      0.7209000    
 H   0.3199000      2.8000001E-02  -2.315400    
 H   0.4822000      -2.496400      -1.150600    
 H   0.5618000       2.536300      -1.120900    
 H   -1.976100      6.9799997E-02  -2.848500    
 H  -0.6125000      2.2700001E-02   1.251900    
 H    4.800600      -2.431400       1.261300    
 H    4.875600       2.306100       1.289300    
 H   -4.296900      9.8800004E-02  -2.071700    
 H   -2.920100      5.0700001E-02   2.024000    
 H    1.568600      -4.595100     -0.5351000    
 H    1.713800       4.592200     -0.4806000    
 H    3.734900      -4.568800      0.6731000    
 H    3.878000       4.483000      0.7269000    
 H   -5.219300      -2.098000       1.437400    
 H   -6.915600      -1.661100       1.074200    
 H   -5.802600      -2.075200     -0.2639000    


%chk=000053311-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000053311

0 1
S -5.526260 0.741784 0.347527
O -5.456463 1.818168 1.580224
O -6.344985 1.039997 -1.040293
N 0.195052 -0.549779 -1.286908
N 3.967339 -0.034634 0.734408
C 1.413301 -0.357443 -0.578966
C 2.292740 -1.475360 -0.415445
C 1.820148 0.928926 -0.102323
C 3.582638 -1.248569 0.229249
C 3.107940 1.022586 0.584454
C -1.113290 -0.234263 -0.873134
C -3.757125 0.306336 -0.128668
C 1.960736 -2.810669 -0.837537
C 1.062237 2.135290 -0.307057
C -2.174534 -0.383114 -1.815947
C -1.408867 0.203884 0.451626
C 4.497628 -2.351223 0.365311
C 3.530101 2.298098 1.102521
C -3.504096 -0.111893 -1.446781
C -2.737465 0.484135 0.822250
C 2.869590 -3.855220 -0.682659
C 1.514169 3.353866 0.191740
C 4.156470 -3.621558 -0.087699
C 2.751355 3.435352 0.919452
C -6.260447 -0.872804 1.076043
H 0.262352 -1.122372 -2.131206
H 0.969163 -3.018927 -1.255040
H 0.125005 2.094056 -0.868517
H -1.948820 -0.694501 -2.842924
H -0.605259 0.319841 1.183286
H 5.459906 -2.141564 0.841993
H 4.489842 2.326523 1.627089
H -4.324627 -0.183339 -2.168717
H -2.977169 0.856373 1.824146
H 2.599159 -4.867493 -1.002351
H 0.926031 4.262341 0.023379
H 4.859985 -4.453996 0.021036
H 3.083472 4.401790 1.313691
H -5.651370 -1.136985 1.951248
H -7.291899 -0.611521 1.351047
H -6.221483 -1.630619 0.281747


