%chk=000005029.chk
%nprocshared=12
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005029

0 1
 S    1.707500      -1.141700     -0.8490000    
 O   -4.010700     -0.5597000     -0.7901000    
 O   -7.670300       2.519400     -0.3245000    
 O    1.946900      -2.632300     -0.7108000    
 N    4.470500     -0.7188000     -0.8340000    
 N    3.280500      0.8601000      0.1816000    
 N  -0.8221000      -2.429400       1.112200    
 C   0.6889000     -0.6330000      0.5660000    
 C  -0.6858000      -1.233200      0.5043000    
 C   -1.705200     -0.5614000     -0.1431000    
 C   -2.959100      -1.161900     -0.1689000    
 C    3.227500     -0.2778000     -0.4740000    
 C    5.386700      0.1951000     -0.3804000    
 C   -5.149500     -0.2537000      1.2600000E-02
 C   -5.845900      0.9663000     -0.5675000    
 C    4.619300       1.170800      0.2498000    
 C   -1.480200      0.7595000     -0.7980000    
 C   -3.145700      -2.395400      0.4452000    
 C   -7.066900       1.365900      0.2460000    
 C    6.778400      0.2504000     -0.4646000    
 C   -2.055100      -2.982200       1.066600    
 C    5.261500       2.274500      0.8362000    
 C    7.401200       1.355800      0.1246000    
 C    6.658000       2.350800      0.7637000    
 C   -8.830400       2.912000      0.3963000    
 H   0.6588000      0.4588000      0.6242000    
 H    1.194100     -0.9793000       1.475900    
 H   -4.850000     -4.8599999E-02   1.048600    
 H   -5.826900      -1.115200      6.6999998E-03
 H   -5.143000       1.807500     -0.6244000    
 H   -6.134100      0.7761000      -1.609200    
 H    4.679200      -1.567200      -1.343600    
 H   -1.281900       1.529800     -4.5600001E-02
 H   -2.347000       1.095300      -1.376600    
 H  -0.6453000      0.7151000      -1.503900    
 H   -4.106600      -2.898100      0.4387000    
 H   -7.791400      0.5429000      0.2569000    
 H   -6.771800       1.585700       1.278900    
 H    7.352900     -0.5231000     -0.9613000    
 H   -2.147500      -3.945100       1.558200    
 H    4.693200       3.052800       1.335200    
 H    8.484300       1.441100      8.3700001E-02
 H    7.170500       3.197900       1.212300    
 H   -8.573700       3.161100       1.430500    
 H   -9.582700       2.117600      0.3750000    
 H   -9.248800       3.801200     -8.2900003E-02


%chk=000005029-Freq.chk
%nprocshared=12
%mem=21GB
#p freq=noraman PBEPBE/SDD

000005029

0 1
S 1.972886 -2.347218 -0.661911
O -3.353771 0.200121 0.445203
O -7.187419 3.050778 -0.133443
O 3.204157 -3.445629 -0.320563
N 4.347142 -0.941736 -0.433321
N 2.579479 0.491980 -0.710267
N -1.042380 -3.332910 0.724738
C 0.983660 -2.081359 1.095278
C -0.487951 -2.076512 0.854402
C -1.228679 -0.863272 0.755043
C -2.633486 -0.993019 0.526010
C 2.983686 -0.772972 -0.592594
C 4.907824 0.342863 -0.442653
C -4.807044 0.124538 0.191208
C -5.314872 1.566982 0.140727
C 3.786799 1.236654 -0.616092
C -0.588146 0.503281 0.891172
C -3.217620 -2.275954 0.393862
C -6.826384 1.632816 -0.111603
C 6.232195 0.811740 -0.320285
C -2.377227 -3.406796 0.497723
C 3.995615 2.633367 -0.667932
C 6.416450 2.209072 -0.375330
C 5.318398 3.104403 -0.545970
C -8.614802 3.257480 -0.370879
H 1.397908 -1.150499 1.502699
H 1.327873 -2.981590 1.624957
H -5.293817 -0.447748 1.008345
H -4.984498 -0.402643 -0.769345
H -5.085787 2.074204 1.094687
H -4.790349 2.117607 -0.660084
H 4.751221 -1.880075 -0.314324
H -0.217257 0.665045 1.922243
H -1.320835 1.294459 0.673912
H 0.274882 0.626771 0.210783
H -4.286828 -2.413268 0.215291
H -7.090425 1.154125 -1.083500
H -7.388959 1.105292 0.693870
H 7.080116 0.132148 -0.190188
H -2.796125 -4.414656 0.397041
H 3.150952 3.316022 -0.799863
H 7.428652 2.618168 -0.285420
H 5.512546 4.181655 -0.583269
H -9.232767 2.795933 0.429193
H -8.930064 2.839627 -1.351167
H -8.772650 4.347127 -0.370887


