%chk=000170559.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000170559

1 1
 S    2.885500      -1.828700     -0.6843000    
 O   -1.743600      -3.419900      0.4074000    
 N    3.185900      0.4941000      0.3746000    
 N   -1.309700      -1.108600      8.6199999E-02
 C    4.583300     -2.4499999E-02  0.2657000    
 C    4.564700      -1.143000     -0.7682000    
 C    2.283100     -0.3212000     -4.0199999E-02
 C    2.953400       1.826900      0.9688000    
 C   0.8339000     -0.1253000     -4.4100001E-02
 C    2.963000       2.870900     -0.1272000    
 C   4.8700001E-02  -1.197200      7.9200000E-02
 C   -1.972700      0.1902000     -4.3600000E-02
 C   -2.138200      -2.259600      0.2548000    
 C   -2.272000      0.6207000      -1.300400    
 C   -2.243800      0.8746000       1.102000    
 C   -2.904700       1.857800      -1.423700    
 C   -2.876600       2.111700      0.9787000    
 C   -3.633300      -2.022100      0.1987000    
 C   -3.206900       2.603200     -0.2844000    
 H    4.870900     -0.3866000       1.258900    
 H    5.248500      0.7911000     -3.4400001E-02
 H    4.724400     -0.7418000      -1.774700    
 H    5.325600      -1.902100     -0.5682000    
 H    1.999800       1.818800       1.506300    
 H    3.748000       2.014200       1.698700    
 H   0.4745000      0.8938000     -0.1095000    
 H    3.921500       2.890300     -0.6576000    
 H    2.176800       2.689300     -0.8679000    
 H    2.797200       3.865100      0.2999000    
 H   0.4252000      -2.204800      0.2033000    
 H   -2.037400      4.0600002E-02  -2.186600    
 H   -1.987300      0.4923000       2.084300    
 H   -3.162000       2.240400      -2.407100    
 H   -3.112000       2.692100       1.865900    
 H   -4.150200      -2.979900      0.3216000    
 H   -3.927800      -1.612400     -0.7702000    
 H   -3.957300      -1.370100       1.013000    
 H   -3.699600       3.566300     -0.3803000    


%chk=000170559-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000170559

1 1
S 3.034304 -2.067911 0.278184
O -1.572035 -3.402256 -0.376168
N 3.239446 0.574638 0.347968
N -1.367896 -1.087616 -0.044345
C 4.653181 0.122681 0.529040
C 4.755164 -1.305745 -0.028300
C 2.306897 -0.404438 0.259328
C 2.947327 2.036894 0.354412
C 0.900476 -0.180798 0.182959
C 2.866478 2.628203 -1.067553
C -0.002118 -1.221634 0.006127
C -2.003949 0.218707 0.098313
C -2.168692 -2.311655 -0.251336
C -2.246518 1.000164 -1.054882
C -2.363578 0.681822 1.384851
C -2.871882 2.259992 -0.915516
C -2.988455 1.943078 1.513531
C -3.664492 -2.128636 -0.290679
C -3.244464 2.730389 0.366008
H 4.898254 0.157819 1.608224
H 5.329039 0.808201 -0.009325
H 4.940739 -1.332926 -1.111739
H 5.495071 -1.916668 0.506375
H 2.011143 2.213410 0.911282
H 3.755522 2.521252 0.929588
H 0.526861 0.843604 0.270091
H 3.810542 2.481461 -1.620428
H 2.048979 2.169524 -1.649656
H 2.677613 3.713872 -1.004409
H 0.327294 -2.262628 -0.120365
H -1.959254 0.623615 -2.042852
H -2.164552 0.062965 2.266734
H -3.073158 2.867245 -1.803757
H -3.279420 2.305571 2.504564
H -4.130067 -3.111133 -0.450657
H -3.967225 -1.443234 -1.101802
H -4.041802 -1.694258 0.652024
H -3.735973 3.703026 0.469563


