%chk=000050568.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050568

0 1
 S    1.019400       1.189800      0.4389000    
 O  -0.7034000      -1.461800      -1.564900    
 O   -6.058600       1.501300     -8.2800001E-02
 N    1.079300      -1.476700      0.5509000    
 N    2.915000      -2.737400     -0.1684000    
 N   0.9271000      -3.817400      1.0100000E-02
 N    3.508200       1.056900       1.033000    
 N    3.067300     -0.2538000      0.9760000    
 C    3.064800       3.931800     -0.6359000    
 C    2.681500       3.379100      0.7512000    
 C    1.588300      -2.691900      0.1393000    
 C    3.290500      -4.056000     -0.5788000    
 C  -0.3797000      -1.459300      0.8211000    
 C    1.953100      -4.797600     -0.4586000    
 C    2.537000       1.875500      0.7732000    
 C    1.788100     -0.3253000      0.6758000    
 C    3.155800       5.458900     -0.5772000    
 C    4.391200       3.357700      -1.140800    
 C   -1.134400      -1.150200     -0.4567000    
 C   -2.446100     -0.4446000     -0.3581000    
 C   -3.215500     -0.6393000      0.7661000    
 C   -2.834900      0.3734000      -1.394200    
 C   -4.441200      2.0300001E-02  0.8591000    
 C   -4.060500       1.032900      -1.301000    
 C   -4.863600      0.8563000     -0.1744000    
 C   -6.828700       1.277400       1.097200    
 H    2.282600       3.665200      -1.358400    
 H    1.750500       3.848600       1.094300    
 H    3.450100       3.657700       1.484400    
 H    3.663300      -4.064500      -1.607100    
 H    4.047800      -4.482400      8.5400000E-02
 H  -0.7261000      -2.428900       1.199200    
 H  -0.6127000     -0.7340000       1.609500    
 H    2.024600      -5.621100      0.2598000    
 H    1.646300      -5.211800      -1.424800    
 H    3.568500      -1.964900     -0.1458000    
 H    3.390000       5.873300      -1.563500    
 H    3.934100       5.785000      0.1211000    
 H    2.204200       5.892300     -0.2516000    
 H    4.319500       2.280900      -1.322400    
 H    5.199100       3.531600     -0.4221000    
 H    4.678400       3.824600      -2.089300    
 H   -2.917500      -1.298400       1.575000    
 H   -2.216800      0.5241000      -2.273900    
 H   -5.016800     -0.1645000       1.759700    
 H   -4.383500       1.684300      -2.108400    
 H   -6.308400       1.636800       1.991600    
 H   -7.745500       1.868400       1.001900    
 H   -7.132100      0.2288000       1.186700    


%chk=000050568-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000050568

0 1
S 1.564420 1.439942 0.891334
O -0.263626 -0.311970 -1.581328
O -6.478022 0.869520 -0.414997
N 1.192026 -1.328420 0.555369
N 2.884462 -3.015183 0.053655
N 0.684385 -3.657885 0.360555
N 4.102005 0.811478 0.325522
N 3.403692 -0.401424 0.257694
C 3.220718 4.252444 -0.303022
C 3.837478 3.275678 0.747552
C 1.573775 -2.678249 0.317727
C 2.963480 -4.471063 -0.179341
C -0.246881 -1.089858 0.737559
C 1.464741 -4.910237 0.080627
C 3.355053 1.861553 0.631005
C 2.089370 -0.278267 0.519083
C 3.688668 5.695604 -0.005653
C 3.581656 3.828423 -1.743805
C -0.924397 -0.495882 -0.519713
C -2.374572 -0.165069 -0.422023
C -3.153862 -0.433706 0.734259
C -3.010520 0.443550 -1.544562
C -4.524046 -0.108295 0.782789
C -4.369366 0.775051 -1.511359
C -5.134467 0.500730 -0.344578
C -7.327795 0.609266 0.753402
H 2.116195 4.214947 -0.194750
H 3.626843 3.661910 1.764738
H 4.936590 3.252520 0.623819
H 3.290507 -4.694396 -1.213042
H 3.670716 -4.954493 0.520231
H -0.685291 -2.086759 0.945266
H -0.414948 -0.435929 1.614566
H 1.386186 -5.594375 0.945861
H 1.032728 -5.426963 -0.795043
H 3.618162 -2.297789 -0.031696
H 3.247807 6.407463 -0.727125
H 4.789904 5.775483 -0.085324
H 3.396884 6.017548 1.011886
H 3.234104 2.803836 -1.965648
H 4.677890 3.853373 -1.894912
H 3.120495 4.512848 -2.479087
H -2.703946 -0.912706 1.610137
H -2.403702 0.641891 -2.433981
H -5.100305 -0.331786 1.685015
H -4.868420 1.242689 -2.365160
H -6.966286 1.162093 1.641409
H -8.324296 0.975071 0.467704
H -7.376590 -0.473106 0.978784


