%chk=000047317.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047317

0 1
 S   -1.721400     -5.5199999E-02   1.510500    
 O    5.512300     -0.5390000     -0.2959000    
 O    3.393800       1.766000      0.1637000    
 O   0.5117000       2.695000      -1.262400    
 O  -0.5990000       2.828400      0.7323000    
 N    1.612800      0.3585000     -0.4826000    
 N   -5.183300     -0.6943000     -0.4910000    
 N   -7.548500     -0.9334000     -0.9887000    
 C    1.754600      -1.095800     -0.2508000    
 C    3.189800     -0.7807000      0.2511000    
 C   0.5808000      -1.450200      0.6688000    
 C    2.853400      0.7004000     -3.1300001E-02
 C    4.348200      -1.325700     -0.5495000    
 C   0.4310000      0.8008000      4.0899999E-02
 C  -0.2211000     -0.1733000      0.6877000    
 C    4.637600      -2.777000     -0.1834000    
 C   4.6599999E-02   2.202100     -9.3199998E-02
 C   -2.858400     -0.4564000      0.1632000    
 C   -4.301400     -0.3772000      0.6359000    
 C   -6.439400     -0.6929000     -0.2252000    
 H    1.717800      -1.644900      -1.201300    
 H    3.318900     -0.9494000       1.329600    
 H   0.9235000      -1.722100       1.672500    
 H  -1.8000000E-03  -2.277400      0.2497000    
 H    4.142600      -1.254900      -1.624100    
 H    3.766300      -3.413800     -0.3641000    
 H    5.481300      -3.160900     -0.7664000    
 H    4.915300      -2.865200      0.8730000    
 H    6.237200     -0.9079000     -0.8289000    
 H   -2.640100      -1.463900     -0.2089000    
 H   -2.700200      0.2414000     -0.6672000    
 H   0.2710000       3.638000      -1.386000    
 H   -4.524000      0.6326000       1.003600    
 H   -4.470700      -1.091300       1.452100    
 H   -6.762100     -0.4585000      0.8057000    
 H   -8.483700     -0.8856000     -0.5986000    
 H   -7.467300      -1.168000      -1.972100    


%chk=000047317-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000047317

0 1
S -1.989883 1.384679 0.111976
O 4.881079 -2.049568 0.821022
O 3.704059 1.153796 1.574006
O 2.009212 3.778691 0.024458
O -0.299700 3.824696 0.371959
N 2.021036 0.965775 -0.200809
N -5.142080 -1.221100 -0.423683
N -6.661094 -2.897500 0.228510
C 1.675293 -0.447182 -0.607369
C 2.822200 -0.967750 0.328208
C 0.170891 -0.593029 -0.235087
C 3.019722 0.532387 0.750276
C 4.003911 -1.708015 -0.315692
C 0.811287 1.721700 -0.028646
C -0.281996 0.867458 -0.070129
C 3.571871 -2.982196 -1.068319
C 0.755659 3.169959 0.144012
C -2.908956 -0.252576 -0.227128
C -4.419560 0.014951 -0.075729
C -5.947035 -1.736966 0.466685
H 1.843204 -0.618405 -1.684105
H 2.461062 -1.566089 1.184579
H 0.013475 -1.147297 0.712755
H -0.394324 -1.121411 -1.020867
H 4.528177 -1.020932 -1.015831
H 2.894364 -2.750378 -1.911036
H 4.452911 -3.504894 -1.485643
H 3.057119 -3.675938 -0.379756
H 5.770528 -2.322376 0.481700
H -2.573958 -1.014676 0.494694
H -2.691169 -0.584943 -1.254680
H 1.904231 4.754528 0.187441
H -4.716708 0.813541 -0.784152
H -4.632784 0.386223 0.955550
H -6.129470 -1.299326 1.470684
H -7.294815 -3.279263 0.923696
H -6.563657 -3.358277 -0.674850


