%chk=000047838.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047838

0 1
 S   -4.252300      -2.368200      0.3174000    
 O   -5.351600      -3.239400     -5.4299999E-02
 O   -4.021700      -2.024400       1.706400    
 N   -2.813000      -2.965100     -0.4162000    
 N    2.105500     -0.7712000       1.217700    
 N    4.846300       1.751000     -0.7046000    
 C   -5.702200     -0.1000000     -0.1322000    
 C   -5.893800       1.190500     -0.9283000    
 C   -4.463800     -0.8539000     -0.5919000    
 C   -7.117000       1.968600     -0.4409000    
 C   -7.289400       3.275300      -1.214700    
 C    3.035000      8.3999999E-02  0.5659000    
 C   -1.564400      -2.410000     -1.9000000E-03
 C    4.069600     -0.4686000     -0.1958000    
 C    2.906900       1.471100      0.6915000    
 C   -8.523500       4.035600     -0.7561000    
 C   0.8821000      -1.319100      0.8104000    
 C    4.965100      0.4144000     -0.8225000    
 C    3.847800       2.278200      3.0200001E-02
 C   -1.062100      -2.692800       1.268100    
 C  -0.8478000      -1.583600     -0.8673000    
 C   0.1571000      -2.149200       1.673000    
 C   0.3714000      -1.040000     -0.4626000    
 C    4.222100      -1.858700     -0.3394000    
 C    1.876800       2.053600       1.450300    
 C    5.997300     -0.1298000      -1.582100    
 C    3.725500       3.659800      0.1514000    
 C    5.262500      -2.377300      -1.104500    
 C    1.776700       3.437700       1.555700    
 C    6.151700      -1.510700      -1.727000    
 C    2.703200       4.242100      0.9047000    
 H   -6.589500     -0.7349000     -0.2439000    
 H   -5.617500      0.1350000      0.9357000    
 H   -6.007800      0.9532000      -1.993000    
 H   -4.998900       1.817400     -0.8307000    
 H   -4.538900      -1.114600      -1.652500    
 H   -3.571800     -0.2409000     -0.4320000    
 H   -7.012900       2.188000      0.6287000    
 H   -8.014900       1.349500     -0.5576000    
 H   -6.404700       3.908100      -1.079000    
 H   -7.376400       3.064600      -2.287000    
 H   -2.877800      -3.135600      -1.428800    
 H   -8.455500       4.289400      0.3066000    
 H   -8.626900       4.966900      -1.321800    
 H   -9.430200       3.442000     -0.9105000    
 H    2.400800      -1.029700       2.154600    
 H   -1.602500      -3.345000       1.949200    
 H   -1.230500      -1.355200      -1.858700    
 H   0.5370000      -2.380600       2.665200    
 H   0.9074000     -0.3989000      -1.157600    
 H    3.547500      -2.564900      0.1377000    
 H    1.138400       1.454000       1.976100    
 H    6.707100      0.5284000      -2.079800    
 H    4.439200       4.311600     -0.3493000    
 H    5.378900      -3.451300      -1.213000    
 H   0.9810000       3.885200       2.143100    
 H    6.967400      -1.904800      -2.326100    
 H    2.634300       5.323300      0.9805000    


%chk=000047838-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000047838

0 1
S -4.319679 -2.950557 -0.092328
O -5.315559 -3.983799 -0.860230
O -4.437505 -2.694126 1.510555
N -2.431460 -3.648297 -0.400579
N 1.683094 -0.144889 1.348868
N 4.928131 1.821014 -0.695009
C -5.676414 -0.436634 -0.373925
C -5.786338 0.980101 -0.996186
C -4.484306 -1.193696 -0.956683
C -6.985670 1.773947 -0.427835
C -7.106123 3.193115 -1.028634
C 2.736697 0.477619 0.632775
C -1.417034 -2.737118 -0.022101
C 3.654728 -0.265875 -0.177976
C 2.932354 1.888498 0.794095
C -8.304501 3.983565 -0.460215
C 0.678882 -1.008092 0.861076
C 4.720285 0.474723 -0.851238
C 4.071878 2.507816 0.125041
C -1.191401 -2.523363 1.371576
C -0.593081 -2.043521 -0.959363
C -0.166650 -1.669788 1.801356
C 0.452099 -1.209232 -0.531207
C 3.622736 -1.697900 -0.317151
C 2.049775 2.725386 1.563262
C 5.638971 -0.241341 -1.698090
C 4.307419 3.915682 0.310023
C 4.544032 -2.357340 -1.126523
C 2.305663 4.086814 1.714405
C 5.550868 -1.621716 -1.841056
C 3.454005 4.686183 1.093333
H -6.609266 -1.000494 -0.565681
H -5.560875 -0.355890 0.723287
H -5.889942 0.898865 -2.097719
H -4.849941 1.544117 -0.805743
H -4.590948 -1.460556 -2.021168
H -3.514499 -0.708724 -0.753029
H -6.887993 1.849186 0.674779
H -7.923084 1.212842 -0.620843
H -6.167772 3.752281 -0.835689
H -7.201952 3.116016 -2.130920
H -2.450222 -3.855546 -1.419220
H -8.218841 4.100111 0.636619
H -8.368625 4.994217 -0.903312
H -9.257807 3.462250 -0.667965
H 1.539691 0.193484 2.303147
H -1.827633 -3.047625 2.090069
H -0.768228 -2.175692 -2.035126
H 0.003166 -1.526498 2.875629
H 1.077729 -0.696622 -1.267114
H 2.870570 -2.275555 0.226643
H 1.144107 2.298495 2.009158
H 6.410126 0.349384 -2.201638
H 5.178645 4.342998 -0.195544
H 4.507992 -3.448569 -1.214402
H 1.620099 4.710855 2.297973
H 6.258843 -2.157174 -2.482898
H 3.643066 5.756765 1.227171


