%chk=000157872.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000157872

0 1
 S    2.051400     -2.0900000E-02  -1.110700    
 O   -2.891800      -2.401300     -6.3800000E-02
 O   -2.845800       2.397300     -3.1900000E-02
 O   -1.533900     -5.7000001E-03   1.861400    
 N    2.784600      9.9999998E-03   1.344300    
 N    1.400800      2.0000001E-03   1.367800    
 N  -0.4236000     -2.4300000E-02 -0.2180000    
 C    4.681800      2.0999999E-03 -0.2541000    
 C    5.006700       1.254600      -1.137600    
 C    5.018500      -1.265900      -1.110800    
 C    5.628900      1.9200001E-02  0.9708000    
 C    3.177800     -7.9999998E-04  0.1333000    
 C    4.698900       2.610100     -0.5070000    
 C    4.723400      -2.610500     -0.4513000    
 C   0.8926000     -1.4100000E-02  0.1540000    
 C   -1.540100     -1.9600000E-02  0.6355000    
 C   -2.862600     -1.8000000E-03 -4.4399999E-02
 C   -3.468600      -1.202100     -0.3587000    
 C   -3.445800       1.213800     -0.3427000    
 C   -4.708600      -1.186100     -0.9973000    
 C   -4.685800       1.229600     -0.9814000    
 C   -5.317200      2.9600000E-02  -1.308600    
 C   -3.199500      -2.972800       1.205800    
 C   -3.142100       2.957800       1.245400    
 H    6.073700       1.239900      -1.398700    
 H    4.474200       1.198500      -2.095500    
 H    6.085400      -1.246700      -1.372200    
 H    4.485700      -1.235300      -2.069700    
 H    6.680800      2.0600000E-02  0.6650000    
 H    5.466400     -0.8493000       1.617900    
 H    5.458700      0.8998000       1.599200    
 H    3.642900       2.709700     -0.2416000    
 H    4.936100       3.408800      -1.217800    
 H    5.300200       2.784500      0.3893000    
 H    5.326600      -2.760400      0.4482000    
 H    4.967800      -3.422000      -1.145100    
 H    3.668400      -2.714300     -0.1833000    
 H  -0.5889000     -3.1599998E-02  -1.221300    
 H   -5.206200      -2.116800      -1.256300    
 H   -5.165800       2.172900      -1.228000    
 H   -6.282500      4.1999999E-02  -1.806300    
 H   -2.586600      -3.869200       1.334600    
 H   -4.254200      -3.263300       1.242800    
 H   -2.976500      -2.278000       2.020500    
 H   -2.490000       3.821900       1.399200    
 H   -4.182500       3.296600       1.274200    
 H   -2.964000       2.238600       2.050000    


%chk=000157872-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000157872

0 1
S 2.052584 -0.687255 -0.877947
O -2.207617 -1.456459 -1.189481
O -3.659213 2.528683 1.178055
O -1.358771 1.100599 1.879573
N 2.875450 0.988997 1.036668
N 1.474603 1.117504 1.042638
N -0.475916 0.230330 -0.119574
C 4.834320 -0.158723 -0.088678
C 5.217440 0.217489 -1.564889
C 5.093344 -1.697427 0.089310
C 5.692672 0.653723 0.916157
C 3.366874 0.141758 0.143670
C 4.983738 1.689460 -1.961469
C 4.720066 -2.286060 1.465296
C 0.883597 0.338493 0.139770
C -1.538845 0.631087 0.728222
C -2.918227 0.434644 0.134941
C -3.272915 -0.645303 -0.736431
C -3.964325 1.331497 0.516779
C -4.609607 -0.880624 -1.125764
C -5.305285 1.104460 0.123782
C -5.623685 -0.006067 -0.678523
C -2.511236 -2.648964 -1.988089
C -3.918891 2.581058 2.633091
H 6.287074 -0.041152 -1.699350
H 4.645928 -0.440152 -2.251734
H 6.169339 -1.872837 -0.112211
H 4.533783 -2.238398 -0.701616
H 6.762811 0.437074 0.738945
H 5.441905 0.396304 1.957699
H 5.522364 1.736490 0.806129
H 3.929404 1.984260 -1.811290
H 5.228990 1.842945 -3.028312
H 5.613232 2.379006 -1.372250
H 5.328363 -1.851267 2.277670
H 4.886655 -3.378877 1.472848
H 3.656770 -2.104981 1.705762
H -0.768370 -0.352036 -0.917967
H -4.866503 -1.720224 -1.776312
H -6.068964 1.828225 0.423893
H -6.660180 -0.182377 -0.984973
H -1.538657 -3.132829 -2.159645
H -2.970167 -2.374577 -2.956272
H -3.177116 -3.333157 -1.431097
H -3.774056 3.634791 2.914068
H -4.956778 2.266419 2.860823
H -3.186286 1.941554 3.153188


