%chk=000022579.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022579

0 1
 S    1.752800       1.150600     -0.9678000    
 O   -2.704700       1.461500       1.115700    
 O   0.5751000      0.5427000     -5.7999999E-03
 O  -6.1500002E-02   2.868700       1.268100    
 O   -4.536700       3.041400     -0.3038000    
 O    1.978600       2.539000     -0.6166000    
 O    1.461100      0.7521000      -2.332000    
 O  -0.7133000      -2.110100       1.520100    
 O   -4.153000      -4.153500     -0.7685000    
 N   -2.308900     -0.7540000      0.4838000    
 N   -2.426600      -3.125800      0.3793000    
 C  -0.7432000       1.031800     -0.1425000    
 C  -0.8342000       2.520300      0.1197000    
 C   -1.687300      0.4688000      0.9058000    
 C   -2.305000       2.692400      0.4741000    
 C   -3.196400       2.904400     -0.7423000    
 C   -1.738600      -1.997400      0.8450000    
 C   -3.470200     -0.7147000     -0.2791000    
 C    3.209500      0.2829000     -0.4772000    
 C   -4.114600      -1.798900     -0.7156000    
 C   -3.584700      -3.136500     -0.3825000    
 C    3.537800     -0.9043000      -1.111400    
 C    4.000500      0.8030000      0.5343000    
 C    4.689000      -1.590000     -0.7235000    
 C    5.151700      0.1173000      0.9221000    
 C    5.496000      -1.079200      0.2931000    
 C    6.726600      -1.812400      0.7076000    
 H   -1.104900      0.8061000      -1.153900    
 H  -0.5149000       3.151400     -0.7135000    
 H   -1.171900      0.3015000       1.859200    
 H   -2.468100       3.495300       1.202000    
 H   -3.146500       2.075900      -1.452900    
 H   -2.911200       3.823600      -1.264200    
 H  -0.4149000       2.400300       2.042500    
 H   -3.876600      0.2530000     -0.5317000    
 H   -5.083600       3.187300      -1.094500    
 H   -2.034500      -4.030100      0.6270000    
 H   -5.018600      -1.729700      -1.308100    
 H    2.918700      -1.323200      -1.898900    
 H    3.745900       1.727400       1.043500    
 H    4.944600      -2.523200      -1.218400    
 H    5.770200      0.5233000       1.718100    
 H    6.490200      -2.521000       1.507500    
 H    7.160000      -2.364200     -0.1335000    
 H    7.496300      -1.121000       1.067300    


%chk=000022579-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000022579

0 1
S 2.005360 1.363434 -1.179949
O -2.462502 1.442189 1.474989
O 0.798433 1.455949 0.345715
O -0.433029 3.710168 0.931054
O -4.928427 2.149319 0.205745
O 2.596101 2.852721 -1.403878
O 1.135492 0.660259 -2.354645
O -0.012399 -1.642156 0.042108
O -3.793218 -4.043422 -1.307488
N -2.112434 -0.627508 0.295645
N -1.935148 -2.791917 -0.635675
C -0.598077 1.425931 -0.066747
C -1.198179 2.877323 0.020176
C -1.443095 0.575770 0.942284
C -2.597918 2.664321 0.615689
C -3.676306 2.517572 -0.465501
C -1.269342 -1.690643 -0.093459
C -3.503254 -0.734318 0.221401
C 3.337174 0.263439 -0.459787
C -4.125413 -1.841332 -0.304923
C -3.351157 -2.976418 -0.796196
C 3.017454 -1.059952 -0.117796
C 4.612300 0.837971 -0.323623
C 4.071630 -1.856717 0.379526
C 5.640152 0.009644 0.175392
C 5.387703 -1.341972 0.532868
C 6.495099 -2.212402 1.095054
H -0.677915 1.010476 -1.092195
H -1.227616 3.342796 -0.986763
H -0.808066 0.200441 1.761172
H -2.863951 3.470470 1.315514
H -3.390856 1.750150 -1.217915
H -3.767636 3.495908 -0.981877
H 0.498632 3.353787 0.943215
H -4.060023 0.120653 0.618990
H -5.683322 2.231352 -0.428853
H -1.337841 -3.565372 -0.945752
H -5.212890 -1.902548 -0.350023
H 1.996953 -1.445800 -0.207409
H 4.792920 1.880458 -0.602986
H 3.861365 -2.895143 0.659175
H 6.649587 0.420765 0.286460
H 6.497679 -2.174624 2.201628
H 6.366605 -3.269449 0.804953
H 7.489373 -1.878772 0.752287


