%chk=000004566.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000004566

0 1
 S    5.616700      0.7380000     -7.2300002E-02
 O   -2.590400      0.5111000     -0.2473000    
 O    6.787600     -9.7000003E-02  0.1560000    
 O    5.548200       1.579000      -1.259200    
 N  -0.9185000      -1.126100     -8.8200003E-02
 N   -4.511100      -1.912200     -0.1120000    
 N   -1.419400      -3.508000      7.7299997E-02
 N   0.7854000      -2.725100      6.9600001E-02
 N   -3.796700      -4.016500      6.0600001E-02
 N    5.358100       1.713600       1.306500    
 C   -2.157100       2.855100     -0.4062000    
 C   -3.066800       3.144600      0.7955000    
 C   -1.061400       3.922100     -0.5316000    
 C   -3.651700       4.553800      0.7331000    
 C   -1.649600       5.329900     -0.5916000    
 C   -2.560200       5.610900      0.5998000    
 C   -1.542400       1.461200     -0.2939000    
 C   -2.230800     -0.8101000     -0.1417000    
 C   -3.147500      -1.839800     -8.6199999E-02
 C   -2.727300      -3.158700      2.1299999E-02
 C  -0.5979000      -2.437800      1.6700000E-02
 C   -4.852800      -3.235700     -2.1500001E-02
 C    1.928100      -1.906500      3.5900000E-02
 C    4.198200     -0.2793000     -3.0700000E-02
 C    3.093100      -2.300300      0.6983000    
 C    1.903100     -0.6954000     -0.6601000    
 C    4.226600      -1.487800      0.6652000    
 C    3.036500      0.1170000     -0.6932000    
 H   -2.783000       2.883200      -1.309000    
 H   -2.500300       3.030900       1.728700    
 H   -3.892500       2.424600      0.8360000    
 H  -0.4650000       3.741400      -1.433800    
 H  -0.3747000       3.854400      0.3219000    
 H   -4.243300       4.747200       1.635100    
 H   -4.337200       4.626800     -0.1202000    
 H   -2.218800       5.447800      -1.521900    
 H  -0.8391000       6.066900     -0.6178000    
 H   -3.016700       6.601000      0.4898000    
 H   -1.961500       5.635000       1.518600    
 H  -0.9272000       1.392400      0.6125000    
 H  -0.9102000       1.273200      -1.170500    
 H   -5.153000      -1.134000     -0.1843000    
 H   0.9710000      -3.700300      0.2839000    
 H   -5.883700      -3.560000     -2.0800000E-02
 H    3.127900      -3.238600       1.246200    
 H    1.040200     -0.3698000      -1.230600    
 H    5.118200      -1.812800       1.193800    
 H    2.993600       1.052100      -1.244700    
 H    5.962700       1.556400       2.122000    
 H    5.114300       2.699800       1.153700    


%chk=000004566-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000004566

0 1
S 6.024814 0.507604 -0.038225
O -2.677874 0.549228 -0.264823
O 7.191040 -0.530676 -0.507131
O 5.727495 1.925372 -0.786847
N -0.895958 -1.008150 -0.018296
N -4.542609 -1.908072 -0.073380
N -1.326782 -3.416848 0.230036
N 0.847374 -2.641666 0.227411
N -3.731606 -4.035557 0.201745
N 6.404869 0.938662 1.720219
C -2.409997 2.967979 -0.481710
C -3.347734 3.263239 0.716235
C -1.386492 4.120950 -0.670803
C -4.060982 4.625941 0.553006
C -2.095043 5.487557 -0.828227
C -3.042343 5.774518 0.361323
C -1.658402 1.644707 -0.320519
C -2.217277 -0.738231 -0.104414
C -3.151800 -1.792133 -0.029547
C -2.655825 -3.127725 0.142664
C -0.510784 -2.323694 0.140792
C -4.828488 -3.267855 0.068316
C 2.007572 -1.852896 0.165083
C 4.419089 -0.438169 0.058380
C 3.257203 -2.538521 0.263996
C 1.998281 -0.436708 0.000042
C 4.470858 -1.834633 0.212204
C 3.213081 0.271880 -0.051844
H -3.028560 2.901039 -1.401766
H -2.743991 3.276221 1.648969
H -4.087512 2.448349 0.823279
H -0.745743 3.922277 -1.552966
H -0.715806 4.159095 0.213705
H -4.701757 4.825125 1.433509
H -4.733061 4.584210 -0.329306
H -2.681245 5.487750 -1.770385
H -1.340639 6.292172 -0.921200
H -3.570929 6.734411 0.204230
H -2.441318 5.886310 1.287570
H -1.068314 1.615544 0.615791
H -0.983381 1.442838 -1.173390
H -5.207548 -1.144872 -0.188717
H 0.977665 -3.650799 0.343764
H -5.847848 -3.648165 0.068694
H 3.271685 -3.629026 0.377281
H 1.040063 0.075284 -0.086474
H 5.432967 -2.353486 0.263133
H 3.226693 1.356487 -0.200259
H 7.299120 0.480856 1.965183
H 6.449480 1.969876 1.782371


