%chk=000047907.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047907

0 1
 S   0.3659000      -1.172100       1.009700    
 O    5.703900      0.6806000      4.7600001E-02
 O   -5.746900       1.516500      0.3145000    
 N   0.5480000       2.497100     -0.3703000    
 N   -1.435400      -3.904500     -0.2318000    
 N   0.7487000      -4.489200     -0.1080000    
 N   -1.231500      -5.208500      2.2000000E-03
 N   4.7699999E-02  -5.600100      8.2999997E-02
 C    2.046200      0.9252000      0.1411000    
 C  -0.1601000       1.411600      7.1099997E-02
 C    1.897800       2.228600     -0.3380000    
 C   0.7395000      0.4224000      0.3952000    
 C   -1.604100       1.438300      0.1340000    
 C    3.345000      0.3951000      0.2734000    
 C    2.987700       3.031500     -0.6927000    
 C    4.444600       1.186600     -7.7699997E-02
 C    4.266400       2.484300     -0.5531000    
 C   -2.240300       1.873400       1.294500    
 C   -2.354700       1.029100     -0.9662000    
 C   0.2098000      -2.100500     -0.5383000    
 C   -3.633600       1.899400       1.355300    
 C   -3.748100       1.055200     -0.9056000    
 C   -4.387600       1.490500      0.2552000    
 C  -0.1730000      -3.522400     -0.2883000    
 C    5.820000     -0.6528000      0.5394000    
 C   -6.456100       1.084900     -0.8460000    
 H   0.1439000       3.371800     -0.6768000    
 H    3.429500     -0.6180000      0.6467000    
 H    2.849900       4.041800      -1.063000    
 H    5.130900       3.087000     -0.8217000    
 H   -1.666800       2.195300       2.160400    
 H   -1.870000      0.6877000      -1.877900    
 H    1.166300      -2.071200      -1.071600    
 H  -0.5390000      -1.622600      -1.179400    
 H   -4.126100       2.239300       2.262200    
 H   -4.271900      0.7239000      -1.795700    
 H    6.888000     -0.8918000      0.5746000    
 H    5.354700      -1.375400     -0.1397000    
 H    5.441000     -0.7396000       1.563500    
 H   -6.260100      3.0400001E-02  -1.068200    
 H   -6.255400       1.734300      -1.704900    
 H   -7.524400       1.171300     -0.6227000    
 H   -2.000300      -5.861300      0.1111000    


%chk=000047907-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000047907

0 1
S -0.218222 -1.325255 1.084567
O 5.334870 0.066405 -0.217324
O -6.256615 1.974413 0.176902
N 0.237275 2.308952 -0.621516
N 0.607241 -4.905193 0.548608
N 2.474975 -3.572565 0.401125
N 1.746601 -5.529631 0.978749
N 2.898449 -4.756377 0.903654
C 1.635320 0.613602 0.002925
C -0.578272 1.302347 -0.072215
C 1.584071 1.918338 -0.589322
C 0.271546 0.243096 0.324388
C -2.036740 1.477523 -0.025129
C 2.877166 -0.058978 0.149123
C 2.753496 2.584420 -1.018947
C 4.039274 0.607928 -0.290558
C 3.980259 1.917071 -0.864561
C -2.831604 0.898608 1.008228
C -2.702610 2.248719 -1.017665
C 0.242613 -2.572736 -0.331182
C -4.222740 1.078843 1.041002
C -4.099332 2.446639 -0.991625
C -4.866004 1.855940 0.043971
C 1.091732 -3.672911 0.189898
C 5.461492 -1.270606 0.374982
C -6.969405 2.768147 -0.827139
H -0.099232 3.238513 -0.865490
H 2.911096 -1.062371 0.582417
H 2.719339 3.584419 -1.464855
H 4.919641 2.378905 -1.182783
H -2.348075 0.313745 1.795095
H -2.131141 2.668314 -1.854680
H 0.781005 -1.974239 -1.079463
H -0.699395 -2.960156 -0.743661
H -4.832137 0.637338 1.835112
H -4.572856 3.038778 -1.780307
H 6.531404 -1.516057 0.303704
H 4.858968 -2.018017 -0.174288
H 5.145376 -1.267049 1.436471
H -6.851518 2.335629 -1.839837
H -6.622895 3.820063 -0.829554
H -8.026679 2.726975 -0.527481
H 1.752264 -6.488430 1.325760


