%chk=000040097.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040097

0 1
 S   -1.584600     -0.6022000      -1.864700    
 S    4.176600      -1.066100      0.7030000    
 O    4.071000     -0.8774000       2.146000    
 O    4.791300      -2.292800      0.2065000    
 N   -1.332300       1.806800      0.1594000    
 N   -1.902800       4.613000     -0.2879000    
 N    5.011700      0.2891000      2.4700001E-02
 C  -0.7454000      0.6995000      0.9114000    
 C   -2.327000       2.519800      0.9711000    
 C  -0.2907000       2.729600     -0.3095000    
 C   -1.809800     -0.2201000       1.531800    
 C   0.2932000     -8.6499996E-02  0.1381000    
 C   -2.932900       3.685300      0.1852000    
 C  -0.9084000       3.894100      -1.087700    
 C   -2.713400      -1.122600      0.7119000    
 C   4.9999999E-03 -0.7321000      -1.075800    
 C    1.588600     -0.2056000      0.6745000    
 C   -2.680500      -1.358900     -0.6746000    
 C    2.575700     -0.9396000      1.7400000E-02
 C    1.006200      -1.462900      -1.733500    
 C   -3.682900      -1.815400       1.477900    
 C    2.284100      -1.568400      -1.187100    
 C   -3.615600      -2.251200      -1.243300    
 C   -4.594100      -2.698500      0.9020000    
 C   -4.560700      -2.916000     -0.4645000    
 C    5.125500      0.3554000      -1.454500    
 C    4.752300       1.623700      0.6222000    
 H  -0.2276000       1.145700       1.775200    
 H   -1.888700       2.890500       1.907200    
 H   -3.179100       1.881100       1.221000    
 H   0.4114000       2.233900     -0.9887000    
 H   0.2929000       3.123900      0.5337000    
 H   -2.424400      0.3331000       2.252800    
 H   -1.246400     -0.9209000       2.171200    
 H   -3.514700       3.308500     -0.6659000    
 H   -3.629000       4.232300      0.8307000    
 H  -0.1167000       4.594300      -1.376100    
 H   -1.367300       3.529500      -2.015700    
 H   -2.334800       5.341300     -0.8555000    
 H    1.820200      0.2886000       1.615500    
 H   0.8039000      -1.957100      -2.681400    
 H   -3.729400      -1.664000       2.555700    
 H    3.036100      -2.139700      -1.723700    
 H   -3.618800      -2.444100      -2.315500    
 H   -5.323800      -3.210600       1.521500    
 H   -5.265800      -3.599200     -0.9280000    
 H    5.961300       1.007900      -1.726700    
 H    4.208900      0.7517000      -1.900300    
 H    5.339400     -0.6330000      -1.870400    
 H    3.761900       1.989900      0.3383000    
 H    5.505300       2.337900      0.2738000    
 H    4.830100       1.579100       1.711700    


%chk=000040097-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000040097

0 1
S -1.352092 -1.368858 -1.766357
S 4.617434 -0.728685 0.705030
O 4.513480 -0.408363 2.296047
O 5.485420 -1.956905 0.086716
N -1.303828 1.360415 0.327101
N -2.077030 4.066187 -0.303593
N 5.367233 0.844013 -0.065786
C -0.628333 0.275582 1.092524
C -2.292043 2.100724 1.161225
C -0.347868 2.315303 -0.299908
C -1.643650 -0.792931 1.628036
C 0.475986 -0.397558 0.283682
C -3.048141 3.134351 0.308751
C -1.106438 3.344713 -1.154791
C -2.852157 -1.095336 0.754722
C 0.238554 -1.166240 -0.890084
C 1.807446 -0.297986 0.756385
C -2.811862 -1.346850 -0.640230
C 2.851455 -0.914696 0.052420
C 1.315122 -1.800924 -1.569348
C -4.124706 -1.157467 1.388378
C 2.639961 -1.674769 -1.109759
C -4.000539 -1.634866 -1.361596
C -5.309841 -1.451918 0.685467
C -5.245633 -1.688210 -0.706326
C 5.482755 0.696181 -1.534442
C 4.640848 2.046663 0.400451
H -0.126432 0.702881 2.001108
H -1.783700 2.629585 2.006917
H -3.022869 1.389270 1.579816
H 0.349451 1.755028 -0.946236
H 0.249717 2.859594 0.475241
H -2.014772 -0.463580 2.615208
H -1.068749 -1.720160 1.818700
H -3.652316 2.577221 -0.448568
H -3.739977 3.703302 0.956614
H -0.385857 4.068578 -1.578080
H -1.593444 2.796986 -1.998563
H -2.530355 4.848762 -0.792015
H 2.019965 0.251529 1.680611
H 1.105448 -2.412893 -2.452943
H -4.171968 -0.970699 2.468761
H 3.471773 -2.185260 -1.605221
H -3.947036 -1.825323 -2.439915
H -6.267920 -1.495294 1.213792
H -6.151241 -1.915416 -1.278618
H 6.182025 1.475482 -1.888252
H 4.518681 0.810905 -2.080497
H 5.927936 -0.287121 -1.759471
H 3.654041 2.203639 -0.093353
H 5.282569 2.920907 0.187448
H 4.508497 1.981111 1.493202


