%chk=000021045.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000021045

0 1
 S  -0.1471000      -1.485700      0.6792000    
 O   -6.017100     -0.9765000     -1.5400000E-02
 N    4.572400      -1.534800     -0.2175000    
 N    1.601100      0.5963000      0.5425000    
 N  -0.5257000       1.163000      0.2335000    
 C    3.380800     -0.7470000     -0.5071000    
 C    2.774700     -0.2142000      0.7881000    
 C    1.610000       1.951900      0.3356000    
 C    4.253700      -2.637500      0.6915000    
 C    5.162500      -2.051300      -1.453900    
 C   0.3036000      0.1717000      0.4723000    
 C   0.2709000       2.281500      0.1451000    
 C    2.642700       2.889500      0.2997000    
 C    5.499700      -3.427300       1.054500    
 C    5.501700     -0.9232000      -2.413300    
 C  -7.6899998E-02   3.621300     -9.6799999E-02
 C    2.278500       4.218100      5.7999998E-02
 C   0.9435000       4.579600     -0.1371000    
 C   -1.921100      -1.331000      0.4696000    
 C   -2.475600      -1.454000     -0.7984000    
 C   -2.725200      -1.090400       1.576800    
 C   -3.855700      -1.334200     -0.9619000    
 C   -4.105300     -0.9707000       1.413600    
 C   -4.670500      -1.092600      0.1441000    
 C   -6.481300     -0.4611000      -1.262300    
 C   -7.794500      0.2584000      -1.040300    
 H    2.638100      -1.334800      -1.062600    
 H    3.623100      0.1269000      -1.121600    
 H    3.500400      0.4024000       1.332600    
 H    2.453100     -0.9889000       1.486500    
 H    3.889900      -2.272000       1.654600    
 H    3.491200      -3.308400      0.2766000    
 H    6.110700      -2.557700      -1.246200    
 H    4.503000      -2.772600      -1.952700    
 H    3.680800       2.614400      0.4469000    
 H    5.838800      -4.072300      0.2381000    
 H    6.323600      -2.771500       1.356500    
 H    5.282300      -4.088100       1.901700    
 H    6.046400     -0.1140000      -1.914800    
 H    4.615200     -0.5091000      -2.903600    
 H    6.147400      -1.304900      -3.212500    
 H   -1.111300       3.912100     -0.2496000    
 H    3.050100       4.983300      2.0500001E-02
 H   0.6915000       5.620400     -0.3233000    
 H   -1.855400      -1.648100      -1.669700    
 H   -2.301200     -0.9924000       2.572800    
 H   -4.257600      -1.463200      -1.962500    
 H   -4.735100     -0.7822000       2.278700    
 H   -5.778100      0.2635000      -1.691800    
 H   -6.627100      -1.290800      -1.962800    
 H   -7.667600       1.083000     -0.3309000    
 H   -8.537800     -0.4203000     -0.6090000    
 H   -8.185900      0.6583000      -1.980000    


%chk=000021045-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000021045

0 1
S -0.203961 -1.366940 -1.370092
O -5.928158 -1.297723 0.657761
N 4.379687 -1.687291 0.119313
N 1.526561 0.714513 -0.616771
N -0.207626 1.388815 -1.968005
C 3.548561 -0.774931 -0.696050
C 2.409442 -0.166041 0.162478
C 1.714930 2.089080 -0.841207
C 3.823267 -3.068811 0.177807
C 5.826155 -1.649881 -0.226827
C 0.362806 0.356023 -1.324243
C 0.612726 2.498948 -1.667207
C 2.707704 2.990761 -0.403248
C 4.218227 -3.823924 1.460834
C 6.526412 -0.367637 0.261394
C 0.494099 3.849192 -2.068569
C 2.569917 4.333954 -0.812500
C 1.481659 4.756297 -1.633223
C -1.950372 -1.230246 -0.746109
C -2.827438 -0.220869 -1.190550
C -2.400668 -2.236944 0.141750
C -4.164159 -0.201714 -0.731468
C -3.736927 -2.231685 0.584018
C -4.622816 -1.212284 0.151752
C -6.896318 -0.260226 0.247293
C -8.214648 -0.588068 0.942799
H 3.100855 -1.286470 -1.582454
H 4.174929 0.046225 -1.087608
H 2.847173 0.408239 0.996607
H 1.792268 -0.973051 0.594051
H 2.720455 -2.991645 0.136778
H 4.126218 -3.662706 -0.721021
H 6.307428 -2.517759 0.259373
H 5.986545 -1.775108 -1.327376
H 3.545795 2.675801 0.227701
H 5.312707 -3.950819 1.545115
H 3.871556 -3.270785 2.350944
H 3.763941 -4.832272 1.469405
H 6.418048 -0.269657 1.355621
H 6.102820 0.539588 -0.207797
H 7.603395 -0.397046 0.011773
H -0.341543 4.167527 -2.699156
H 3.315771 5.070431 -0.493528
H 1.416563 5.808885 -1.929623
H -2.460455 0.555280 -1.869761
H -1.714046 -3.014648 0.492435
H -4.828832 0.594876 -1.077214
H -4.109311 -2.998279 1.270069
H -6.517840 0.737913 0.550071
H -7.007896 -0.276458 -0.856497
H -8.089351 -0.578633 2.038917
H -8.574682 -1.587045 0.643266
H -8.983273 0.158048 0.670781


