%chk=000054102.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000054102

0 1
 S   0.9366000       4.957900     -0.3106000    
 O  -0.4418000      -3.129400      0.3210000    
 N   0.5466000      -1.029500      0.4472000    
 N   -1.422000      0.4165000      -1.212100    
 N    3.950200      -2.427100     -0.2217000    
 C   0.5370000      0.4034000      0.2971000    
 C    1.841500      -1.654600      0.7516000    
 C  -0.3673000       1.081200     -0.5509000    
 C   -2.355000     -0.3556000     -0.5010000    
 C    2.657700      -1.822900     -0.5264000    
 C   -1.938600      -1.395400      0.3339000    
 C  -0.5504000      -1.899000      0.3380000    
 C    1.548200       1.158500      0.9383000    
 C  -0.2098000       2.480500     -0.7185000    
 C   -1.833500      0.9186000      -2.525800    
 C   -3.736900     -7.5700000E-02 -0.5574000    
 C   -2.873000      -2.120000       1.097100    
 C   0.7931000       3.198900     -7.2300002E-02
 C    1.672200       2.535900      0.7625000    
 C   -4.663000     -0.7931000      0.2027000    
 C   -4.229100      -1.812800       1.037200    
 C    4.690900      -1.603000      0.7346000    
 C    4.732500      -2.613700      -1.444600    
 C   0.7140000       5.580300       1.380100    
 H    2.332200      -1.141200       1.573900    
 H    1.660600      -2.656700       1.164800    
 H    2.101500      -2.466200      -1.220600    
 H    2.788200     -0.8556000      -1.029400    
 H    2.266900      0.7281000       1.625700    
 H  -0.9056000       3.028200      -1.352500    
 H   -2.370400      0.1449000      -3.088300    
 H  -0.9608000       1.184900      -3.134600    
 H   -2.482700       1.797800      -2.444700    
 H   -4.115400      0.7336000      -1.177800    
 H   -2.554700      -2.938200       1.739500    
 H    2.467500       3.061700       1.284500    
 H   -5.719100     -0.5471000      0.1456000    
 H   -4.943100      -2.375400       1.630600    
 H    4.293500      -1.693100       1.749700    
 H    4.720900     -0.5461000      0.4454000    
 H    5.728400      -1.951100      0.8139000    
 H    4.191700      -3.249900      -2.154200    
 H    5.676500      -3.124800      -1.224800    
 H    4.961000      -1.662300      -1.938700    
 H    1.541300       5.265000       2.021100    
 H  -0.2290000       5.217400       1.797800    
 H   0.6893000       6.673000       1.358600    


%chk=000054102-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000054102

0 1
S 0.182253 5.255119 0.274846
O -0.151356 -3.008932 0.962578
N 0.590087 -0.827126 0.731370
N -1.195470 0.431226 -1.203868
N 3.928295 -2.333435 -0.312317
C 0.380734 0.596144 0.707133
C 1.980093 -1.348993 0.889879
C -0.415111 1.223091 -0.296403
C -2.180599 -0.442397 -0.635056
C 2.499521 -1.970866 -0.431671
C -1.834145 -1.401313 0.365840
C -0.424452 -1.788813 0.710848
C 1.061272 1.415804 1.639263
C -0.445734 2.636826 -0.375409
C -1.462019 0.994693 -2.539783
C -3.530765 -0.374657 -1.079773
C -2.851020 -2.217033 0.925524
C 0.288595 3.440840 0.527632
C 1.031338 2.822924 1.558622
C -4.524511 -1.195361 -0.510822
C -4.192781 -2.110053 0.515261
C 4.841263 -1.197093 -0.538158
C 4.307724 -3.520552 -1.102754
C 1.154439 5.924960 1.732447
H 2.632844 -0.516563 1.192220
H 1.995960 -2.124125 1.673090
H 1.912792 -2.883382 -0.631900
H 2.310403 -1.257390 -1.272295
H 1.636441 0.942697 2.442137
H -1.061487 3.117312 -1.142049
H -1.785928 0.183437 -3.212840
H -0.527996 1.425709 -2.936094
H -2.241978 1.787245 -2.554811
H -3.812171 0.339150 -1.859108
H -2.544569 -2.972806 1.655559
H 1.586110 3.410102 2.295310
H -5.558324 -1.113562 -0.865331
H -4.961757 -2.745632 0.965530
H 4.577902 -0.352026 0.122296
H 4.822551 -0.822658 -1.594070
H 5.877538 -1.497825 -0.299870
H 3.652611 -4.368271 -0.837463
H 5.348744 -3.806950 -0.864825
H 4.241474 -3.362359 -2.209439
H 2.208712 5.611684 1.677736
H 0.698568 5.607474 2.683202
H 1.092710 7.020534 1.643287


