%chk=000108322.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000108322

0 1
 S    4.405300      -1.646700      0.7102000    
 S    1.986900     -0.5021000     -0.7670000    
 O   -4.350000     -0.8267000       1.264200    
 O   -3.162200       1.615500       1.804600    
 O   -3.433100      -2.359400     -0.8526000    
 O  -6.5899998E-02  0.6704000      -3.092800    
 O    4.157700      -2.697600     -0.2593000    
 O    5.733400      -1.101500      0.9234000    
 N    2.871700       1.769000      1.0300000E-02
 N    3.785900      0.8931000      0.5358000    
 N   0.8043000       1.814300      -1.265500    
 N    3.722100      -2.082600       2.212400    
 C   -1.237300      0.5197000      -1.067800    
 C   -3.319400     -0.3805000      0.4912000    
 C   -2.722900      0.8500000      0.7666000    
 C   -2.860400      -1.155000     -0.5745000    
 C   -1.667800       1.306300     -2.3499999E-02
 C   -1.805300     -0.6987000      -1.364500    
 C    1.812100       1.248400     -0.6987000    
 C    3.434900     -0.3068000      0.1958000    
 C  -0.1085000       1.007500      -1.912600    
 C    3.061100       3.173000      0.2991000    
 C   -5.667600     -0.4638000      0.8580000    
 C   -2.498600       2.859600       2.018400    
 C   -2.876400      -3.505200     -0.2113000    
 H   -1.185800       2.262000      0.1410000    
 H   -1.449900      -1.309200      -2.189600    
 H    2.407200       3.479300       1.121600    
 H    2.825700       3.784100     -0.5783000    
 H    4.096800       3.385900      0.5847000    
 H    3.820400      -1.408900       2.982700    
 H    3.854800      -3.054600       2.519500    
 H   -6.376200     -0.8918000       1.572500    
 H   -5.888600     -0.8651000     -0.1361000    
 H   -5.785200      0.6244000      0.8583000    
 H   -1.443100       2.716600       2.274300    
 H   -2.973000       3.332100       2.885000    
 H   -2.635700       3.541200       1.172100    
 H   -1.830100      -3.637900     -0.5042000    
 H   -2.953500      -3.413600      0.8767000    
 H   -3.442900      -4.384800     -0.5291000    


%chk=000108322-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000108322

0 1
S 6.546665 -0.218758 -0.204608
S 3.380658 -0.822523 -0.525087
O -5.467443 -0.401967 -0.082074
O -3.990430 1.567237 1.280026
O -4.117066 -2.443492 -1.504063
O 0.859077 -1.531544 -0.907613
O 6.508923 -1.348901 -1.369754
O 7.410670 1.148999 -0.300928
N 3.057719 1.393197 0.948645
N 4.441652 1.270328 0.831264
N 0.955076 0.440550 0.379186
N 6.984288 -1.070763 1.353998
C -1.232841 -0.520681 -0.200804
C -4.068761 -0.396821 -0.101541
C -3.273366 0.585113 0.573128
C -3.412567 -1.467729 -0.782103
C -1.867659 0.529628 0.512363
C -2.006146 -1.521255 -0.832944
C 2.261240 0.429395 0.337260
C 4.734485 0.209217 0.119559
C 0.244665 -0.598257 -0.284195
C 2.508705 2.529124 1.704478
C -6.174140 0.832933 -0.496719
C -3.211888 2.560232 2.026156
C -5.118484 -3.244940 -0.765840
H -1.236686 1.270146 1.008265
H -1.516822 -2.332186 -1.378790
H 1.938242 2.164259 2.574597
H 1.836410 3.118364 1.059802
H 3.357054 3.144429 2.034945
H 7.673980 -0.502596 1.870403
H 7.297859 -2.029755 1.134643
H -7.240836 0.563747 -0.477045
H -5.873389 1.112544 -1.523416
H -5.962872 1.655442 0.204069
H -2.573383 2.073630 2.787955
H -3.959956 3.198133 2.519282
H -2.584735 3.171669 1.349052
H -4.625093 -3.815347 0.044706
H -5.911534 -2.601245 -0.351942
H -5.530371 -3.939656 -1.513314


