%chk=000101718.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000101718

0 1
 S    2.006900      0.1523000      -1.952100    
 O   0.5960000      -1.045100       2.023000    
 O    4.992300       1.242700       1.407500    
 O    4.964400     -0.5481000     -2.4999999E-03
 O   -1.874800      -2.305800      0.5994000    
 N    2.355000     -0.7899000      0.4717000    
 N  -0.4164000      -1.431300     -0.9799000    
 C    2.149800      -1.323900     -0.8754000    
 C    2.346000       1.361300     -0.5782000    
 C    2.896300      0.5425000      0.6111000    
 C   0.8263000      -1.917100     -0.3650000    
 C    1.169600      -1.238400      0.9753000    
 C    3.308300       2.440100      -1.085900    
 C    1.007500       2.022600     -0.2087000    
 C    4.379600      0.3285000      0.6163000    
 C   -1.679300      -1.672300     -0.4347000    
 C   -2.788100      -1.062000      -1.269300    
 C   -3.614400     -5.2800000E-02 -0.5169000    
 C   -4.739100     -0.4733000      0.1791000    
 C   -3.239400       1.283400     -0.5297000    
 C   -5.504500      0.4614000      0.8764000    
 C   -4.004700       2.218000      0.1677000    
 C   -5.137300       1.807000      0.8707000    
 H    2.908700      -2.052400      -1.174200    
 H    2.577900      0.9499000       1.577900    
 H   0.8361000      -3.011600     -0.2974000    
 H    2.864600       3.021400      -1.903100    
 H    3.555800       3.146000     -0.2847000    
 H    4.247900       2.018300      -1.459700    
 H    1.149800       2.747100      0.6019000    
 H   0.5772000       2.567800      -1.057200    
 H   0.2605000       1.299700      0.1346000    
 H  -0.3597000     -0.8929000      -1.841000    
 H    5.965400       1.119500       1.423800    
 H   -2.392700     -0.6003000      -2.182400    
 H   -3.424500      -1.885900      -1.617600    
 H   -5.032700      -1.519100      0.1916000    
 H   -2.357600       1.612700      -1.072300    
 H   -6.386000      0.1414000       1.424300    
 H   -3.718400       3.265600      0.1641000    
 H   -5.732900       2.534700       1.414000    


%chk=000101718-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000101718

0 1
S 1.123655 0.923235 -1.476717
O 0.764530 -1.605846 2.100310
O 5.269389 0.824680 0.872311
O 4.668848 -0.312534 -1.065992
O -1.740300 -3.519044 -1.266321
N 2.164818 -0.879931 0.239823
N -0.989017 -1.390982 -0.690893
C 1.530980 -0.906271 -1.099927
C 2.133779 1.575891 0.069634
C 2.938241 0.304015 0.603787
C 0.377349 -1.798152 -0.496734
C 1.047123 -1.477180 0.898583
C 3.034447 2.731727 -0.406076
C 1.136979 2.044059 1.152203
C 4.346740 0.211169 0.019110
C -1.978672 -2.293172 -1.059016
C -3.397516 -1.708297 -1.230624
C -3.615000 -0.292702 -0.722570
C -3.807499 -0.047149 0.663617
C -3.611221 0.812786 -1.612385
C -3.993852 1.267111 1.146116
C -3.798261 2.130031 -1.133153
C -3.990396 2.361123 0.248300
H 2.140476 -1.309941 -1.917342
H 3.013095 0.370394 1.702292
H 0.455217 -2.864958 -0.772470
H 2.415498 3.578666 -0.749708
H 3.668576 3.087899 0.427075
H 3.683223 2.425367 -1.244027
H 1.683990 2.514210 1.992721
H 0.437241 2.788872 0.736022
H 0.540565 1.207271 1.554408
H -1.230180 -0.403812 -0.559117
H 6.180600 0.778335 0.472151
H -3.629357 -1.780176 -2.309991
H -4.071638 -2.423034 -0.724840
H -3.812147 -0.890686 1.364791
H -3.466605 0.640377 -2.686071
H -4.145294 1.437351 2.217898
H -3.797857 2.970680 -1.835961
H -4.141149 3.380317 0.621282


