%chk=000031073.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031073

0 1
 S   -2.349800     -6.8999999E-03  -2.173600    
 O   -2.223100      -2.272700       1.602900    
 O   -5.619300      0.4556000       1.468900    
 O   -3.713000       1.634400       1.884000    
 O    1.754800     -0.8054000      -1.622300    
 N   -2.364400     -0.2413000      0.4096000    
 N   0.6315000      -1.276000      0.3510000    
 N    3.866300      -2.161100     -6.2700003E-02
 C   -1.362500      3.9999999E-04 -0.6328000    
 C   -3.830300      0.6773000      -1.273700    
 C   -3.761900     -3.0000000E-03  0.1105000    
 C  -0.7104000      -1.327200     -0.2233000    
 C   -1.839800      -1.432400      0.8209000    
 C   -3.697200       2.205900      -1.239400    
 C   -5.099400      0.2785000      -2.029000    
 C   -4.326200      0.7938000       1.243200    
 C    1.773400      -1.014500     -0.4104000    
 C    3.056400      -1.036100      0.4132000    
 C    3.785700      0.2875000      0.3120000    
 C    4.719800      0.4676000     -0.6926000    
 C    3.501500       1.286000       1.226400    
 C    3.124600      -3.406500      4.3299999E-02
 C    5.391600       1.686400     -0.7859000    
 C    4.173400       2.504700       1.133100    
 C    5.118300       2.705100      0.1268000    
 H  -0.7826000      0.9102000     -0.4491000    
 H   -4.251200     -0.9867000      9.5899999E-02
 H  -0.7771000      -2.130100     -0.9687000    
 H   -4.567700       2.664100     -0.7559000    
 H   -2.807000       2.535100     -0.6920000    
 H   -3.640900       2.625600      -2.251100    
 H   -5.990800      0.6426000      -1.505700    
 H   -5.118100      0.7021000      -3.039900    
 H   -5.196300     -0.8096000      -2.119200    
 H   0.7523000      -1.443000       1.347100    
 H    2.829200      -1.210800       1.473400    
 H   -6.008100      0.9682000       2.209400    
 H    4.708200      -2.229100      0.5100000    
 H    4.941800     -0.2986000      -1.429200    
 H    2.765300       1.140300       2.011500    
 H    3.804100      -4.239300     -0.1687000    
 H    2.315500      -3.482000     -0.6897000    
 H    2.724500      -3.566500       1.050300    
 H    6.124400       1.844300      -1.571900    
 H    3.960000       3.298300       1.843300    
 H    5.640400       3.654600      5.3300001E-02


%chk=000031073-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000031073

0 1
S -2.327809 0.032948 -2.280303
O -2.188434 -2.243121 1.613432
O -5.671068 1.173047 1.203480
O -3.602962 1.973259 1.910340
O 1.750512 -2.247148 -1.411494
N -2.353157 -0.152966 0.381554
N 0.727825 -1.142520 0.358882
N 4.235686 -2.311773 -0.036474
C -1.329592 0.095819 -0.665593
C -3.840653 0.820105 -1.334495
C -3.745157 0.218631 0.142655
C -0.597703 -1.226924 -0.203924
C -1.799074 -1.392316 0.795365
C -3.678720 2.355629 -1.359889
C -5.136353 0.371075 -2.031548
C -4.267818 1.213356 1.183323
C 1.841115 -1.671579 -0.293713
C 3.172998 -1.461331 0.497210
C 3.582780 0.012241 0.409727
C 3.985289 0.550812 -0.839530
C 3.562581 0.845982 1.553840
C 4.063173 -3.767989 0.097624
C 4.357756 1.908705 -0.938213
C 3.933228 2.207320 1.453716
C 4.330307 2.741566 0.206620
H -0.762011 1.033577 -0.582516
H -4.379581 -0.685528 0.203370
H -0.590988 -1.995481 -0.995734
H -4.542852 2.848195 -0.873281
H -2.759634 2.684644 -0.845099
H -3.631510 2.704735 -2.404498
H -6.011059 0.737147 -1.463240
H -5.192492 0.784404 -3.053944
H -5.196920 -0.728938 -2.098257
H 0.858620 -0.660288 1.251173
H 2.929117 -1.688931 1.570755
H -6.012312 1.820173 1.878878
H 5.164058 -1.971228 0.232443
H 4.002570 -0.106254 -1.715834
H 3.274771 0.428859 2.527957
H 4.961321 -4.274571 -0.295884
H 3.203056 -4.092640 -0.511301
H 3.902203 -4.111178 1.148809
H 4.666592 2.320071 -1.905816
H 3.918748 2.844631 2.344912
H 4.619453 3.795571 0.127714


