%chk=000005189.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005189

0 1
 S    4.712700      0.1919000      -2.183300    
 S   -3.424300       2.643300      0.5417000    
 O   -5.777800      -1.541800     -0.1755000    
 O   -7.253400      0.1612000      0.2466000    
 N    1.452500      0.5892000     -0.1334000    
 N   -1.406800      0.9256000      8.7600000E-02
 N    3.474200     -0.3171000      0.6049000    
 N   -3.661600      0.1175000      4.5200001E-02
 C   0.8017000       1.836300     -0.5260000    
 C   0.5987000     -0.4812000      0.3750000    
 C  -0.4872000       2.054300      0.2660000    
 C  -0.8106000     -0.3814000     -0.2082000    
 C    2.813500      0.4294000     -0.2372000    
 C   -2.773300       1.086400      0.1930000    
 C    3.483700       1.212000      -1.347900    
 C    4.865200     -0.5014000      0.4873000    
 C    5.567400     -0.3508000     -0.7192000    
 C   -4.932400      0.6309000      0.2168000    
 C   -5.005100       1.980300      0.4927000    
 C    5.566700     -0.9242000       1.624800    
 C    6.938900     -0.6261000     -0.7799000    
 C    6.936000      -1.186200       1.565900    
 C    7.621000      -1.039600      0.3632000    
 C   -6.080100     -0.2245000      0.1059000    
 C   -6.877400      -2.450900     -0.2995000    
 C   -6.342100      -3.833300     -0.6065000    
 H   0.5722000       1.805000      -1.598200    
 H    1.463300       2.691800     -0.3450000    
 H   0.5611000     -0.4192000       1.469400    
 H    1.017600      -1.460000      0.1129000    
 H  -0.2606000       2.168800       1.333400    
 H  -0.9017000       3.000800     -9.6000001E-02
 H  -0.7823000     -0.5211000      -1.295800    
 H   -1.418100      -1.191000      0.2136000    
 H    2.773000       1.536400      -2.110500    
 H    3.960300       2.099500     -0.9183000    
 H   -5.877300       2.595900      0.6636000    
 H    5.043700      -1.059200       2.569100    
 H    7.490500     -0.5159000      -1.710400    
 H    7.465000      -1.511800       2.456700    
 H    8.685700      -1.248100      0.3150000    
 H   -7.440200      -2.470800      0.6403000    
 H   -7.534200      -2.118300      -1.110600    
 H   -7.157500      -4.554800     -0.7080000    
 H   -5.760500      -3.823900      -1.534200    
 H   -5.667900      -4.170500      0.1877000    


%chk=000005189-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000005189

0 1
S 5.034555 0.815951 -1.992253
S -3.577820 2.828079 0.446582
O -5.673813 -1.685597 -0.033236
O -7.261179 -0.046044 0.460409
N 1.475073 0.856504 -0.344973
N -1.410653 1.118675 -0.188917
N 3.345234 -0.288717 0.434723
N -3.605774 0.165799 -0.027243
C 0.779953 2.060547 -0.848865
C 0.628430 -0.234955 0.200979
C -0.536233 2.298806 -0.080824
C -0.770869 -0.200246 -0.429349
C 2.855748 0.726459 -0.261732
C -2.762278 1.186159 0.026877
C 3.741441 1.747343 -0.970692
C 4.722541 -0.600466 0.431231
C 5.635412 -0.228299 -0.606956
C -4.923958 0.568019 0.238513
C -5.121556 1.916094 0.504991
C 5.219254 -1.414637 1.487928
C 6.969882 -0.686429 -0.605116
C 6.555334 -1.859307 1.501718
C 7.433838 -1.506609 0.447988
C -6.067314 -0.380181 0.238370
C -6.776937 -2.695749 -0.049914
C -6.126101 -4.043450 -0.342038
H 0.556676 1.969427 -1.932383
H 1.410056 2.954570 -0.706841
H 0.562993 -0.156446 1.304588
H 1.126410 -1.194954 -0.015089
H -0.314466 2.535204 0.981299
H -1.043071 3.178593 -0.523385
H -0.713028 -0.402203 -1.517516
H -1.413531 -0.977255 0.016415
H 3.209422 2.380397 -1.694036
H 4.275659 2.379920 -0.241010
H -6.062393 2.413574 0.726545
H 4.516536 -1.694524 2.279318
H 7.647944 -0.391968 -1.413908
H 6.911076 -2.487434 2.325774
H 8.471091 -1.857991 0.447433
H -7.286893 -2.671732 0.930373
H -7.508420 -2.399074 -0.823586
H -6.897868 -4.834429 -0.368229
H -5.609329 -4.027298 -1.316658
H -5.388876 -4.300726 0.437392


