%chk=000042641.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000042641

0 1
 S    2.604900     -0.8702000      -1.679900    
 S   -3.584800      -1.314200      0.1827000    
 O   0.4366000      -2.651900       2.013300    
 O    2.620400     -0.2639000      -3.007400    
 O    3.230100      -2.172000      -1.478200    
 O   -1.789400      -2.663500       2.415200    
 O   -5.635500      0.2102000      -1.376700    
 N  -0.8899000      -2.319200       1.616000    
 N    1.301800      -2.204200       1.028400    
 N   -4.971100      0.9459000     -0.5729000    
 C   0.9610000      -1.017800      -1.132600    
 C   0.5616000      -1.625500      7.1800001E-02
 C  -0.8329000      -1.696600      0.4417000    
 C    3.448600      0.2952000     -0.6403000    
 C  -0.1103000     -0.5115000      -1.897500    
 C   -1.901200      -1.204000     -0.2978000    
 C   -1.476900     -0.6013000      -1.497300    
 C    4.093300     -0.1627000      0.4914000    
 C    3.439500       1.630800     -0.9894000    
 C    4.761100       2.107900      0.9759000    
 C    4.756500      0.7532000       1.308100    
 C    4.102700       2.546700     -0.1728000    
 C   -3.974000      0.4166000      0.2354000    
 C    5.471400       3.087200       1.848200    
 C   -3.263000       1.247000       1.106100    
 C   -5.252700       2.296900     -0.5080000    
 C   -3.554600       2.605500       1.163200    
 C   -4.553300       3.135400      0.3536000    
 H   8.9400001E-02 -1.9700000E-02  -2.848800    
 H   -2.218300     -0.1779000      -2.176100    
 H    4.101400      -1.212300      0.7667000    
 H    2.924900       1.994000      -1.873300    
 H    5.267500      0.3989000       2.199400    
 H    4.099100       3.599700     -0.4418000    
 H    4.986700       4.068800       1.816300    
 H    5.465900       2.761500       2.894000    
 H    6.509900       3.197800       1.520800    
 H   -2.484800      0.8543000       1.755800    
 H   -6.040500       2.633200      -1.166400    
 H   -3.004400       3.251800       1.840700    
 H   -4.786500       4.194700      0.3932000    


%chk=000042641-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000042641

0 1
S 2.380497 -0.187759 -1.831162
S -3.296419 -0.220428 1.567814
O 0.859351 -2.521820 1.998451
O 2.105814 0.984811 -2.943719
O 2.717929 -1.722159 -2.263162
O -1.420042 -2.254845 2.996626
O -4.194955 -0.741403 -1.255160
N -0.627984 -1.890226 2.083037
N 1.501001 -1.929092 0.912013
N -4.776997 0.324303 -0.721532
C 0.798167 -0.190473 -0.777139
C 0.620108 -1.054447 0.345060
C -0.656953 -1.018663 1.035788
C 3.745406 0.436671 -0.681292
C -0.235989 0.635566 -1.181892
C -1.730308 -0.165117 0.615724
C -1.495866 0.651222 -0.490019
C 4.412560 -0.493220 0.131169
C 4.079336 1.797977 -0.746001
C 5.835543 1.359598 0.930728
C 5.461479 -0.010809 0.944751
C 5.132959 2.252225 0.077517
C -4.406697 0.799077 0.555745
C 6.988378 1.854577 1.784977
C -5.020320 1.942922 1.096714
C -5.761661 1.017683 -1.429728
C -6.020520 2.635826 0.382123
C -6.383977 2.149725 -0.898225
H -0.072939 1.277345 -2.056120
H -2.278979 1.324328 -0.847562
H 4.124622 -1.548974 0.126785
H 3.544375 2.465645 -1.429417
H 5.997101 -0.710527 1.596185
H 5.417008 3.310560 0.051437
H 6.857136 2.912386 2.071614
H 7.095197 1.258468 2.707620
H 7.945122 1.779799 1.232683
H -4.695952 2.277251 2.085880
H -5.985041 0.585926 -2.406321
H -6.495333 3.523632 0.806116
H -7.151960 2.647237 -1.497408


