%chk=000047453.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047453

0 1
 S   0.6805000       2.501400     -0.6069000    
 S    4.661700      -1.178400     -0.4429000    
 O    1.875100       3.288300     -0.8907000    
 O  -0.4252000       2.506800      -1.556400    
 O    4.794100      -2.560200     -0.8950000    
 O    5.289300     -0.1112000      -1.214900    
 O   -2.087300      -2.037000      5.3500000E-02
 N   -1.131500      8.2599998E-02 -0.2313000    
 N   0.1391000       2.893200      0.8902000    
 N   -3.424900     -0.1228000     -7.3700003E-02
 N    5.145000      -1.095200       1.122800    
 N   -4.863500      -1.978200      0.2110000    
 N  -0.2653000       4.066300      0.9916000    
 N    6.353400      -1.338800       1.297300    
 N  -0.6337000       5.142800       1.074800    
 N    7.461800      -1.563500       1.447300    
 C    1.173300      0.8282000     -0.4491000    
 C   0.2374000     -0.1925000     -0.2824000    
 C    2.958900     -0.7978000     -0.3803000    
 C    2.534000      0.5256000     -0.4979000    
 C   0.6622000      -1.515900     -0.1648000    
 C    2.023000      -1.818600     -0.2138000    
 C   -2.207400     -0.8223000     -7.0200004E-02
 C   -4.731800     -0.6485000      5.9999999E-02
 C   -5.773500      0.2537000      2.3100000E-02
 C   -7.061900     -0.2529000      0.1529000    
 C   -7.252300      -1.621100      0.3116000    
 C   -6.130300      -2.433800      0.3339000    
 H    3.271500       1.313700     -0.6149000    
 H   1.1300000E-02  -2.366900     -3.1800002E-02
 H    2.332900      -2.855100     -0.1131000    
 H   -1.398200       1.058500     -0.3166000    
 H   -3.366900      0.8863000     -0.1861000    
 H   -5.617200       1.319800     -0.1011000    
 H   -7.916200      0.4171000      0.1303000    
 H   -8.247500      -2.038200      0.4145000    
 H   -6.224800      -3.507900      0.4552000    


%chk=000047453-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000047453

0 1
S 0.527841 2.549207 -1.086942
S 4.716224 -1.052618 -0.544574
O 1.677144 3.354310 -1.894676
O -1.026240 2.543948 -1.605279
O 4.977116 -2.638354 -0.780627
O 5.420534 0.084465 -1.459823
O -2.153958 -1.999234 0.367065
N -1.263423 0.055422 -0.418017
N 0.433360 3.238436 0.880580
N -3.539549 -0.116239 -0.007136
N 5.087648 -0.609951 1.465169
N -4.994607 -1.950263 -0.443622
N 1.009469 4.370750 0.971711
N 6.075701 -1.281543 1.904017
N 1.539096 5.424710 1.135854
N 6.980869 -1.880305 2.396340
C 1.058555 0.786274 -0.735895
C 0.099049 -0.224859 -0.397292
C 2.883840 -0.714042 -0.468279
C 2.445162 0.576923 -0.777606
C 0.629482 -1.518673 -0.078762
C 2.009679 -1.757162 -0.104204
C -2.318890 -0.809242 0.008497
C -4.830682 -0.710029 0.086819
C -5.886672 0.034532 0.677001
C -7.170847 -0.545928 0.711636
C -7.356326 -1.845110 0.182328
C -6.237763 -2.504162 -0.376064
H 3.141646 1.373108 -1.066454
H -0.079448 -2.308665 0.178044
H 2.403355 -2.752280 0.126421
H -1.522197 0.964036 -0.849046
H -3.513610 0.906073 -0.021263
H -5.704609 1.025424 1.107146
H -8.008098 0.001231 1.156561
H -8.334889 -2.333180 0.198289
H -6.328862 -3.509508 -0.801819


