%chk=000086958.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000086958

0 1
 S   -1.035700     -0.3540000      -2.004400    
 S    2.190900       1.644500      0.7614000    
 O   -2.309400     -0.6853000      -2.626700    
 O   0.1209000     -0.1155000      -2.856800    
 O    1.869600       1.468400       2.166200    
 O    2.542400       2.956800      0.2486000    
 N  -0.5927000      -1.629900     -0.9142000    
 N    1.028400      0.9963000     -0.1790000    
 N   -3.871000       3.360800     -0.1814000    
 N   -4.898700       3.857100     -0.1814000    
 C   -1.253900       1.034700      -1.007600    
 C   -1.649700      -2.160800     -9.0599999E-02
 C  -0.1371000       1.562100     -0.1789000    
 C   -2.198200      -3.407000     -0.3664000    
 C   -2.106600      -1.403600      0.9809000    
 C   -2.461900       1.606700      -1.015000    
 C   -3.128800      -1.900800       1.789500    
 C   -3.220400      -3.904000      0.4421000    
 C  -0.4211000       2.765300      0.6476000    
 C    3.580600      0.5872000      0.4644000    
 C   -3.685700      -3.151100       1.520000    
 C   -2.685800       2.788400     -0.1815000    
 C   -1.718100      -4.234300      -1.513900    
 C   -1.622400       3.348200      0.6502000    
 C   -3.626500      -1.096200       2.942300    
 C    4.452000      0.8963000     -0.5634000    
 C    3.764100     -0.5239000       1.266100    
 C    5.749700      -1.062200     -6.0000003E-04
 C    5.546300      6.3900001E-02 -0.7981000    
 C    4.858600      -1.356100       1.031400    
 C    6.920100      -1.952100     -0.2511000    
 H   0.2658000      -1.445100     -0.3770000    
 H   -1.656300     -0.4480000       1.227600    
 H   -3.299800       1.254000      -1.604300    
 H   -3.665300      -4.876100      0.2465000    
 H   0.3144000       3.228600       1.289100    
 H   -4.481300      -3.550200       2.143600    
 H  -0.6446000      -4.430700      -1.422100    
 H   -2.223100      -5.205400      -1.557000    
 H   -1.911400      -3.721500      -2.461800    
 H   -1.824900       4.223800       1.256000    
 H    4.305800       1.763100      -1.200100    
 H    3.076700     -0.7761000       2.067500    
 H   -3.587000     -2.4400000E-02   2.718900    
 H   -4.669600      -1.336500       3.174100    
 H   -3.016700      -1.293700       3.829500    
 H    6.231600      0.3013000      -1.607500    
 H    5.004200      -2.232900       1.656900    
 H    6.647800      -2.740000     -0.9603000    
 H    7.765100      -1.388000     -0.6605000    
 H    7.266800      -2.419400      0.6769000    


%chk=000086958-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000086958

0 1
S -0.946070 -0.455466 -2.361145
S 1.748756 1.228245 1.392932
O -2.387698 -0.796462 -3.051066
O 0.351083 -0.208563 -3.301122
O 1.067447 0.436929 2.652888
O 2.095367 2.823672 1.531306
N -0.433427 -1.899595 -1.010210
N 0.658874 0.802078 -0.096692
N -3.917600 3.712989 -1.327150
N -4.918407 4.270967 -1.600407
C -1.315699 1.170795 -1.376593
C -1.443937 -2.224721 -0.069364
C -0.372802 1.628948 -0.361054
C -2.448906 -3.183876 -0.436709
C -1.400137 -1.687612 1.256532
C -2.483336 1.811320 -1.702001
C -2.320445 -2.089288 2.244948
C -3.376631 -3.558979 0.563774
C -0.702695 2.915679 0.262927
C 3.305523 0.313432 0.891719
C -3.322920 -3.027092 1.871798
C -2.780022 3.057313 -1.032612
C -2.494749 -3.790530 -1.821047
C -1.856487 3.599195 -0.057560
C -2.240534 -1.536211 3.657347
C 4.288548 1.008359 0.171305
C 3.431670 -1.027319 1.286556
C 5.635619 -1.059467 0.178006
C 5.460565 0.303867 -0.180224
C 4.613318 -1.707687 0.921257
C 6.883217 -1.814656 -0.240332
H 0.339591 -1.344349 -0.574098
H -0.613983 -0.968914 1.522709
H -3.160955 1.364634 -2.440228
H -4.148549 -4.296316 0.313524
H 0.002658 3.333220 0.989182
H -4.059693 -3.351184 2.617594
H -1.473154 -4.001416 -2.183258
H -3.086000 -4.722155 -1.825598
H -2.938793 -3.085591 -2.547265
H -2.086644 4.555350 0.423181
H 4.152302 2.062753 -0.088257
H 2.646757 -1.509196 1.878575
H -1.425886 -0.798383 3.751720
H -3.186593 -1.043253 3.950741
H -2.054002 -2.341955 4.392333
H 6.247044 0.819965 -0.742182
H 4.741493 -2.754997 1.216971
H 6.730837 -2.305144 -1.221174
H 7.751833 -1.141447 -0.341701
H 7.142349 -2.605183 0.484926


