%chk=000049225.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000049225

0 1
 S   -1.785800     -0.4838000     -2.1700000E-02
 O    2.703900     -0.6289000       1.765800    
 O   0.2263000     -4.2300001E-02  -2.179800    
 O    2.491800       3.470100     -0.2858000    
 N    2.516000       1.440100      0.7929000    
 N    1.277800       1.733300      -1.177700    
 C   0.9524000     -0.3255000      0.1164000    
 C  -0.3104000     -4.6599999E-02  0.9511000    
 C    1.049800      -1.831300     -0.1686000    
 C    2.148300      0.1127000      0.9558000    
 C   0.7958000      0.4330000      -1.197700    
 C    2.344200      -2.161700     -0.8948000    
 C  -0.2891000     -0.8341000       2.250700    
 C   -3.040200     -5.1100001E-02   1.204400    
 C    2.429700      -3.649000      -1.197500    
 C    2.107900       2.301200     -0.2187000    
 C   -4.466200     -0.2980000      0.7126000    
 C   -4.847400      0.5367000     -0.5130000    
 C   -6.304800      0.3253000     -0.8944000    
 H  -0.3725000       1.023700       1.185000    
 H   0.2180000      -2.199400     -0.7800000    
 H    1.044900      -2.422800      0.7538000    
 H    3.227200      -1.890900     -0.3083000    
 H    2.412900      -1.616000      -1.842300    
 H  -0.5083000      -1.899700       2.124400    
 H   -1.032800     -0.4382000       2.951400    
 H   0.6443000     -0.7462000       2.808500    
 H    3.217800       1.798800       1.434400    
 H    1.067100       2.308200      -1.988600    
 H   -2.915500     -0.6680000       2.097500    
 H   -2.923300       1.000000       1.488300    
 H    2.409600      -4.240400     -0.2764000    
 H    1.597700      -3.970800      -1.832000    
 H    3.362400      -3.875400      -1.723900    
 H   -5.155500     -6.1299998E-02   1.533300    
 H   -4.604500      -1.364000      0.4907000    
 H   -4.225400      0.2732000      -1.374800    
 H   -4.682300       1.599900     -0.3039000    
 H   -6.558700      0.9298000      -1.770800    
 H   -6.971100      0.6172000     -7.6499999E-02
 H   -6.498100     -0.7243000      -1.137800    


%chk=000049225-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000049225

0 1
S -1.913283 -0.929042 0.171293
O 2.862756 -0.322867 1.658858
O 0.154027 -0.452757 -2.238997
O 1.574077 3.596533 -0.478169
N 2.133879 1.613892 0.629429
N 0.705872 1.563956 -1.249946
C 0.934202 -0.524633 0.114716
C -0.327204 -0.350959 1.082833
C 1.305035 -2.013923 -0.107968
C 2.074792 0.221508 0.844871
C 0.576575 0.154633 -1.227952
C 2.525926 -2.246583 -1.028647
C -0.176917 -1.076776 2.430808
C -3.200542 -0.225923 1.386484
C 2.854523 -3.749860 -1.154737
C 1.462725 2.350452 -0.367592
C -4.583857 -0.172926 0.710353
C -4.700962 0.876179 -0.418806
C -6.104651 0.893008 -1.060577
H -0.477806 0.733908 1.248919
H 0.420753 -2.525382 -0.530861
H 1.518377 -2.462157 0.878332
H 3.407355 -1.715928 -0.618628
H 2.321576 -1.832917 -2.033422
H -0.229237 -2.169938 2.299310
H -0.997293 -0.779903 3.107064
H 0.779322 -0.829891 2.926549
H 2.791158 2.148140 1.207232
H 0.317378 2.053360 -2.062699
H -3.219938 -0.875378 2.278042
H -2.866116 0.787348 1.678960
H 3.091750 -4.189153 -0.167603
H 1.998769 -4.308273 -1.578306
H 3.724711 -3.914167 -1.815694
H -5.333664 0.053861 1.496951
H -4.844004 -1.176592 0.317259
H -3.935184 0.668309 -1.190242
H -4.467004 1.878874 -0.005716
H -6.170928 1.651041 -1.862027
H -6.885614 1.124422 -0.311342
H -6.347435 -0.089997 -1.506333


