%chk=000114607.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000114607

0 1
 S    5.466900      0.5759000      0.1981000    
 O   -2.355200     -0.9313000     -0.1031000    
 O   0.9840000       2.892700     -6.1200000E-02
 N   -3.333200       1.151500     -9.1899998E-02
 N    2.748200     -0.1282000      9.1399997E-02
 N    3.192100       2.106000      0.1483000    
 C    1.542500      0.5498000     -7.4000000E-03
 C   -4.334900      0.1929000     -0.1263000    
 C   -2.126200      0.4662000     -7.8500003E-02
 C    1.819900       2.008900      1.8500000E-02
 C    3.809200      0.8388000      0.1737000    
 C   -3.606800       2.566800     -7.9499997E-02
 C   -3.731400      -1.073000     -0.1326000    
 C    3.875800       3.392000      0.2099000    
 C   0.2914000      8.2800001E-02 -3.7799999E-02
 C  -0.8735000      0.9345000     -4.8099998E-02
 C    2.924100      -1.543700      8.3499998E-02
 C   -5.709800      0.2998000     -0.1525000    
 C   -4.442600      -2.251000     -0.1643000    
 C   -3.759100       3.056700       1.347700    
 C    4.255200       3.849100      -1.185400    
 C    3.119700      -2.213300      -1.123100    
 C    2.900800      -2.253400       1.282600    
 C   -6.460400     -0.8822000     -0.1849000    
 C   -5.833200      -2.143800     -0.1906000    
 C    3.292800      -3.597400      -1.130500    
 C    3.073900      -3.637500       1.275200    
 C    3.269800      -4.309500      6.8599999E-02
 H   -2.790200       3.116700     -0.5619000    
 H   -4.505500       2.808600     -0.6590000    
 H    3.199400       4.127200      0.6599000    
 H    4.764300       3.319000      0.8436000    
 H   0.1319000     -0.9920000     -2.9100001E-02
 H  -0.8245000       2.007200     -1.4000000E-02
 H   -6.213400       1.259900     -0.1454000    
 H   -3.952200      -3.216600     -0.1685000    
 H   -4.592600       2.559500       1.854600    
 H   -2.851900       2.866600       1.931300    
 H   -3.950100       4.134400       1.360500    
 H    4.932100       3.143400      -1.676300    
 H    3.368700       3.952000      -1.820500    
 H    4.754600       4.822100      -1.141900    
 H    3.139000      -1.668400      -2.063400    
 H    2.749000      -1.739800       2.228400    
 H   -7.546000     -0.8271000     -0.2050000    
 H   -6.442900      -3.043100     -0.2158000    
 H    3.445200      -4.120600      -2.069900    
 H    3.056100      -4.192000       2.208800    
 H    3.404500      -5.387100      6.2899999E-02


%chk=000114607-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000114607

0 1
S 5.535510 0.521802 0.053697
O -2.432330 -1.018965 -0.064743
O 1.127316 3.153883 0.141643
N -3.434956 1.035547 -0.061603
N 2.783955 -0.007830 0.037280
N 3.302803 2.171214 0.087770
C 1.540156 0.698759 0.066484
C -4.468787 0.075758 -0.078212
C -2.193626 0.383378 -0.032792
C 1.882368 2.131177 0.106095
C 3.868796 0.885008 0.048074
C -3.607952 2.497489 -0.013228
C -3.843085 -1.196369 -0.091352
C 4.073412 3.424779 0.095868
C 0.268870 0.144808 0.008137
C -0.925505 0.930096 0.016887
C 2.906567 -1.442568 0.037081
C -5.870975 0.182084 -0.093560
C -4.548227 -2.397766 -0.125050
C -3.601112 3.056596 1.425235
C 4.423639 3.903432 -1.327506
C 3.616189 -2.091560 -0.999698
C 2.314546 -2.195188 1.079350
C -6.608753 -1.030477 -0.128136
C -5.966725 -2.292973 -0.144050
C 3.729986 -3.498471 -0.991465
C 2.424237 -3.603138 1.074981
C 3.132160 -4.258464 0.040961
H -2.800338 2.958296 -0.609567
H -4.559996 2.735844 -0.520350
H 3.449536 4.172959 0.615302
H 4.993387 3.242071 0.678019
H 0.171623 -0.945806 -0.053378
H -0.821059 2.018489 0.067697
H -6.380496 1.149951 -0.077043
H -4.035945 -3.362933 -0.136851
H -4.414393 2.616711 2.028592
H -2.641210 2.844693 1.926377
H -3.739291 4.152142 1.401821
H 5.045456 3.152779 -1.844725
H 3.508493 4.083653 -1.917795
H 4.993770 4.848618 -1.274672
H 4.081445 -1.494932 -1.788903
H 1.792220 -1.678838 1.891488
H -7.702685 -0.985435 -0.140605
H -6.569126 -3.206285 -0.169876
H 4.285321 -3.999920 -1.791414
H 1.968184 -4.183811 1.884213
H 3.222126 -5.350288 0.042621


