%chk=000049342.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000049342

0 1
 S  -0.8957000       1.158900     -0.4316000    
 O   -1.097800       2.354900      0.3675000    
 O   -1.096200       1.197500      -1.870000    
 O    4.613500     -0.6817000      0.5879000    
 N   -4.211100     -0.9111000      0.5613000    
 C   -1.904400     -0.1355000      0.2190000    
 C   -3.381400      0.1746000      4.0100001E-02
 C   0.7566000      0.6082000     -0.1271000    
 C    1.402800     -0.1536000      -1.085100    
 C    1.372600      0.9479000       1.065000    
 C   -3.888400      -2.168900     -0.1111000    
 C   -5.629400     -0.5938000      0.3986000    
 C    2.705800     -0.5894000     -0.8434000    
 C    2.675600      0.5124000       1.306600    
 C    3.342200     -0.2563000      0.3524000    
 C    5.235500      -1.464000     -0.4302000    
 H   -1.594700      -1.031700     -0.3263000    
 H   -1.653700     -0.2536000       1.278500    
 H   -3.615000       1.102300      0.5778000    
 H   -3.601200      0.3620000      -1.019400    
 H   0.9202000     -0.4285000      -2.018000    
 H   0.8677000       1.537900       1.823600    
 H   -2.920700      -2.566800      0.2096000    
 H   -3.900200      -2.077300      -1.203400    
 H   -4.614200      -2.944600      0.1632000    
 H   -6.253400      -1.378600      0.8407000    
 H   -5.910800     -0.4816000     -0.6548000    
 H   -5.879200      0.3352000      0.9233000    
 H    3.164000      -1.184200      -1.626200    
 H    3.165600      0.7733000       2.240700    
 H    6.240800      -1.715000     -7.6099999E-02
 H    5.356400     -0.8946000      -1.358000    
 H    4.707400      -2.410300     -0.5896000    


%chk=000049342-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000049342

0 1
S -0.868553 0.928775 -0.784796
O -1.247913 2.309116 0.019893
O -0.975484 0.813516 -2.418972
O 4.809558 -0.453111 0.818776
N -4.344309 -1.027614 0.440104
C -2.010523 -0.458824 -0.047203
C -3.465309 0.026708 -0.113547
C 0.890689 0.450357 -0.296872
C 1.654532 -0.288909 -1.211060
C 1.397310 0.912929 0.933161
C -4.685753 -2.079775 -0.538915
C -5.533326 -0.499810 1.140344
C 2.985531 -0.617853 -0.869917
C 2.721109 0.583919 1.272096
C 3.512327 -0.186035 0.376339
C 5.693302 -1.222661 -0.064780
H -1.790110 -1.334211 -0.677636
H -1.668054 -0.605790 0.988403
H -3.556242 0.939413 0.501292
H -3.728837 0.305412 -1.161304
H 1.226952 -0.573513 -2.178679
H 0.779202 1.537840 1.586299
H -3.769277 -2.498387 -0.989949
H -5.337429 -1.707636 -1.368294
H -5.214308 -2.903918 -0.027688
H -6.071479 -1.332682 1.627796
H -6.252539 0.024667 0.463364
H -5.221092 0.209397 1.926471
H 3.593410 -1.191990 -1.574419
H 3.168971 0.916541 2.212781
H 6.643919 -1.300406 0.481800
H 5.855890 -0.696770 -1.024902
H 5.287033 -2.234694 -0.254487


