%chk=000128799.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000128799

0 1
 S    3.792100     -0.4442000     -0.7540000    
 O  -0.4750000       1.620400      0.9448000    
 O    1.126900       1.990400       2.548600    
 O    2.763400       3.045500      -1.721300    
 O    4.841900       3.164100     -0.8237000    
 O    2.749000      -3.804800      0.5127000    
 N    1.679900       1.825300      0.3016000    
 N    1.994200      -2.408000      -1.186000    
 C   -2.601500      0.6774000       1.488800    
 C   -3.152700       1.057200      0.1218000    
 C   -2.128500     -0.7481000       1.241700    
 C   -3.022700     -2.3499999E-02 -0.7795000    
 C   -2.394300      -1.131100     -9.2399999E-02
 C   -1.477300       1.598400       1.945500    
 C   -3.732500       2.253300     -0.2689000    
 C   -1.533100      -1.623000       2.135800    
 C   -3.466600      9.1300003E-02  -2.086800    
 C   -2.054900      -2.396200     -0.5437000    
 C   -4.179400       2.368600      -1.586400    
 C   -1.191100      -2.897700       1.680400    
 C   -4.047000       1.298500      -2.486900    
 C   -1.448600      -3.280200      0.3536000    
 C   0.8130000       1.827900       1.374000    
 C    3.106600       2.018100      0.4232000    
 C    3.844200      0.6989000      0.6660000    
 C    3.677000       2.791400     -0.7541000    
 C    2.158100      -1.161900     -0.4719000    
 C    2.308900      -3.631700     -0.6206000    
 C    2.050100      -4.776300      -1.562200    
 H   -3.422000      0.6611000       2.215900    
 H   -1.087700       1.248100       2.908900    
 H   -1.849100       2.620600       2.079400    
 H   -3.840700       3.080300      0.4241000    
 H   -1.335400      -1.333200       3.161800    
 H   -3.373200     -0.7268000      -2.793300    
 H   -2.247700      -2.706800      -1.565100    
 H   -4.636700       3.296100      -1.920700    
 H  -0.7194000      -3.603500       2.359000    
 H   -4.402700       1.411500      -3.507800    
 H   -1.171800      -4.277400      2.1400001E-02
 H    3.261300       2.662100       1.298700    
 H    1.286100       1.697700     -0.6257000    
 H    4.903900      0.9107000      0.8484000    
 H    3.466800      0.1909000       1.560000    
 H    1.993600      -1.343700      0.5943000    
 H    1.381200     -0.4953000     -0.8504000    
 H    1.657100      -2.370000      -2.143500    
 H    3.150200       3.550600      -2.467900    
 H    2.207900      -5.724900      -1.041800    
 H    2.736100      -4.715700      -2.411500    
 H    1.018100      -4.739400      -1.922600    


%chk=000128799-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000128799

0 1
S 3.158586 -0.243418 -1.809441
O -0.475292 2.161143 0.810540
O 1.023393 1.649873 2.571473
O 3.363957 3.519904 -0.540727
O 5.276804 2.388436 0.128934
O 2.470889 -3.166761 0.469537
N 1.676884 1.638442 0.317546
N 2.163870 -2.906282 -1.821762
C -2.631046 1.101693 1.458470
C -3.447488 1.306379 0.180038
C -2.033879 -0.292531 1.248692
C -3.376109 0.143168 -0.642524
C -2.498892 -0.843666 0.016843
C -1.595896 2.202915 1.777018
C -4.213252 2.415708 -0.214651
C -1.137395 -1.008018 2.061347
C -4.078499 0.087615 -1.866349
C -2.085954 -2.130871 -0.392473
C -4.914215 2.363444 -1.446379
C -0.706154 -2.291383 1.639834
C -4.847710 1.206991 -2.262844
C -1.185317 -2.849611 0.428392
C 0.778063 1.798130 1.343907
C 3.081459 1.356439 0.572354
C 3.533732 -0.030366 0.043638
C 4.031065 2.445392 0.048350
C 1.734073 -1.521990 -1.729831
C 2.526073 -3.650134 -0.702195
C 2.988436 -5.076630 -0.976809
H -3.323585 1.086285 2.329230
H -1.182256 2.081091 2.794012
H -2.046438 3.205295 1.676922
H -4.275943 3.313158 0.412533
H -0.750849 -0.577001 2.991484
H -4.033676 -0.804090 -2.502066
H -2.448576 -2.566842 -1.330676
H -5.514019 3.221609 -1.769509
H 0.017795 -2.849487 2.241663
H -5.398695 1.181730 -3.209838
H -0.842291 -3.844831 0.123582
H 3.206598 1.339442 1.674538
H 1.368552 1.798171 -0.642965
H 4.622062 -0.143534 0.166590
H 3.012465 -0.843048 0.573528
H 1.203847 -1.364046 -0.779534
H 1.078040 -1.271213 -2.577039
H 2.329903 -3.302792 -2.747977
H 4.034263 4.185971 -0.855499
H 2.398541 -5.772404 -0.356438
H 4.043100 -5.178895 -0.666707
H 2.896977 -5.375580 -2.035061


