%chk=000046340.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046340

0 1
 S   -2.790300       1.616600       1.666200    
 O   -3.463600     -0.4452000      -2.388100    
 O   -4.016200      -2.906200       1.433700    
 N   -2.519500      -1.202600      0.8689000    
 N   -4.026100      -1.844000     -0.6334000    
 C    4.107000     -0.4928000      0.2627000    
 C    4.411800      0.3665000     -0.9718000    
 C    5.148600     -0.2555000       1.364400    
 C    2.698500     -0.2103000      0.7821000    
 C    5.834600      0.1407000      -1.478300    
 C    6.570200     -0.4800000      0.8540000    
 C    6.866600      0.3691000     -0.3782000    
 C    1.643500     -0.5562000     -0.2647000    
 C   0.2368000     -0.2422000      0.2471000    
 C   -2.234200     -0.3376000     -0.2641000    
 C  -0.8268000     -0.6181000     -0.7843000    
 C   -2.490000       1.133400      4.8400000E-02
 C   -3.298600     -0.8514000      -1.245100    
 C   -3.577500      -2.082000      0.6435000    
 C   -2.520800       2.206600     -0.8198000    
 C   -2.793100       3.434000     -0.1495000    
 C   -2.961000       3.257100       1.206200    
 H    4.163900      -1.550100     -3.1500001E-02
 H    4.274600       1.429200     -0.7351000    
 H    3.739400      0.1301000      -1.801400    
 H    4.959000     -0.9272000       2.210200    
 H    5.060700      0.7696000       1.746800    
 H    2.606600      0.8450000       1.068500    
 H    2.515900     -0.8019000       1.688000    
 H    5.928500     -0.8837000      -1.859400    
 H    6.038100      0.8139000      -2.318800    
 H    7.288000     -0.2417000       1.647000    
 H    6.706100      -1.540400      0.6081000    
 H    7.867600      0.1336000     -0.7565000    
 H    6.872000       1.429600     -9.7700000E-02
 H    1.788600      1.9300001E-02  -1.183200    
 H    1.715500      -1.618700     -0.5268000    
 H   7.6399997E-02 -0.7905000       1.182100    
 H   0.1828000      0.8266000      0.4833000    
 H  -0.7236000      -1.680800      -1.042700    
 H  -0.6479000     -5.9599999E-02  -1.712500    
 H   -2.032100      -1.150200       1.758000    
 H   -4.790800      -2.344000      -1.072300    
 H   -2.352400       2.121300      -1.885700    
 H   -2.861300       4.397900     -0.6368000    
 H   -3.175300       4.012800       1.948700    


%chk=000046340-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046340

0 1
S -3.523954 1.672911 1.539591
O -3.484343 -0.554391 -2.402652
O -4.204683 -2.937719 1.602604
N -2.696401 -1.185068 1.025157
N -4.122767 -1.896355 -0.551050
C 4.178690 -0.458038 0.158181
C 4.559797 0.521767 -0.983332
C 5.229567 -0.375709 1.297379
C 2.750683 -0.205812 0.706972
C 5.998057 0.281216 -1.502793
C 6.669043 -0.619994 0.785653
C 7.033234 0.358784 -0.355771
C 1.612564 -0.499762 -0.296900
C 0.207724 -0.290023 0.313883
C -2.355422 -0.362580 -0.153480
C -0.913897 -0.646930 -0.683568
C -2.597321 1.117839 0.083967
C -3.383714 -0.913679 -1.209351
C -3.719573 -2.099610 0.809300
C -2.263593 2.191022 -0.728091
C -2.710751 3.466103 -0.221391
C -3.393328 3.372845 0.979724
H 4.211181 -1.491672 -0.255701
H 4.479213 1.561138 -0.597941
H 3.843124 0.435402 -1.822954
H 4.978149 -1.107310 2.091506
H 5.173839 0.631950 1.762318
H 2.675808 0.848100 1.050362
H 2.599540 -0.837565 1.607992
H 6.051745 -0.723085 -1.972635
H 6.244232 1.017113 -2.293081
H 7.391279 -0.522892 1.619697
H 6.750886 -1.661499 0.410395
H 8.049046 0.140761 -0.739265
H 7.055759 1.393802 0.044846
H 1.715152 0.150314 -1.188488
H 1.706493 -1.545330 -0.658214
H 0.117455 -0.920018 1.223548
H 0.100268 0.763510 0.638267
H -0.852746 -1.721368 -0.946563
H -0.785958 -0.082118 -1.626091
H -2.201921 -1.141064 1.914347
H -4.876902 -2.437247 -0.975183
H -1.730651 2.075079 -1.674425
H -2.532129 4.414690 -0.733447
H -3.832272 4.162494 1.586876


