%chk=000086355.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000086355

0 1
 S   -2.661700      0.8030000       1.782100    
 O   -3.440100     -4.7100000E-02   2.661200    
 O   -2.714400       2.248100       1.885200    
 O  -0.2326000       1.624300      8.0799997E-02
 O    3.705000       2.383200      -2.058500    
 O    5.749500     -0.8104000      0.7862000    
 N   -4.276500       1.170100     -0.4125000    
 N   -1.030500      0.2924000       1.808500    
 N   -4.629500      0.7356000      -1.634200    
 N   -1.365100      -2.171400      -1.655700    
 N   -1.678400      -2.157600      0.5869000    
 N  -0.6218000      -3.070100     -0.9949000    
 N    1.216100      0.1757000       1.201800    
 N  -0.7747000      -3.097000      0.3364000    
 N    2.451900       1.292600     -0.4403000    
 N    3.491300     -0.3307000       1.005900    
 C   -3.301900      0.4229000      0.1516000    
 C   -2.981700     -0.5607000     -0.7275000    
 C   -3.835300     -0.3219000      -1.821200    
 C   -2.011800      -1.622700     -0.6229000    
 C   -4.939300       2.328900      0.1394000    
 C  -6.9999998E-04  0.7798000      0.9372000    
 C    2.454300      0.3911000      0.5537000    
 C   0.2877000      -3.955400      -1.674600    
 C    3.648700       1.473100      -1.036200    
 C    4.656300     -0.1004000      0.3655000    
 C    4.796100      0.7984000     -0.6720000    
 C    2.492200       3.048800      -2.391000    
 C    5.546900      -1.722500       1.859300    
 H   -3.918500     -0.8705000      -2.749300    
 H  -0.7834000     -0.4468000       2.478300    
 H   -5.226400       2.125600       1.173400    
 H   -5.845400       2.529800     -0.4401000    
 H   -4.266000       3.185400      6.2700003E-02
 H    1.243800     -0.5118000       1.949700    
 H    1.301800      -3.575200      -1.531900    
 H   3.9299998E-02  -3.982200      -2.738400    
 H   0.1892000      -4.955700      -1.246100    
 H    5.744100      0.9635000      -1.168200    
 H    2.124400       3.640200      -1.545800    
 H    1.732200       2.335400      -2.727300    
 H    2.700200       3.734800      -3.217500    
 H    4.829500      -2.502200       1.581800    
 H    5.222400      -1.198100       2.764400    
 H    6.504100      -2.206500       2.075000    


%chk=000086355-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000086355

0 1
S -2.490302 0.050449 1.802393
O -3.169306 -1.301771 2.376132
O -2.733244 1.464006 2.541373
O -0.302854 1.732663 0.615297
O 3.587482 3.156006 -1.859583
O 6.155398 0.366200 1.044782
N -3.432502 1.315541 -0.622001
N -0.694285 -0.345978 1.691403
N -3.766754 1.054712 -1.949861
N -2.792807 -3.273950 -1.575516
N -1.389511 -2.574718 0.095242
N -1.998868 -4.283077 -1.093873
N 1.478563 0.290876 1.278193
N -1.140466 -3.894715 -0.077440
N 2.488247 1.741198 -0.327495
N 3.792235 0.332230 1.167919
C -2.928822 0.190846 -0.016417
C -2.919315 -0.861788 -0.958108
C -3.458581 -0.264402 -2.137978
C -2.395213 -2.207800 -0.808665
C -3.538464 2.688109 -0.100823
C 0.134609 0.670337 1.124633
C 2.621692 0.833802 0.665954
C -2.057373 -5.656926 -1.593704
C 3.653805 2.214812 -0.857380
C 4.931919 0.821365 0.600823
C 4.930832 1.788128 -0.430726
C 2.231959 3.596529 -2.273933
C 6.150542 -0.634456 2.134642
H -3.620756 -0.728411 -3.107964
H -0.645832 -1.333511 1.319539
H -4.236702 2.728371 0.749474
H -3.903746 3.310433 -0.929668
H -2.545443 3.023583 0.238107
H 1.684143 -0.437136 1.967819
H -1.821255 -5.674243 -2.669361
H -3.066199 -6.069144 -1.434504
H -1.317051 -6.245832 -1.034185
H 5.851100 2.175623 -0.864928
H 1.663451 3.967673 -1.406050
H 1.679135 2.757954 -2.728732
H 2.422965 4.393456 -3.006823
H 5.625302 -1.551083 1.817637
H 5.658078 -0.226980 3.033372
H 7.215491 -0.833181 2.321887


