%chk=000113255.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000113255

0 1
 S   -3.439900     -0.4705000       1.656900    
 S   -6.417000     -0.2223000       1.069500    
 O    2.965400       3.217300      9.8300003E-02
 N    5.045900      -1.000200      0.1573000    
 N    1.124600       1.787900     -0.2538000    
 N  -0.4804000     -0.5160000     -0.6268000    
 N   -1.072500     -0.5521000      0.4766000    
 N   -3.030700     -0.3240000     -0.8683000    
 N   -4.402600     -0.2397000     -0.7067000    
 C    3.652300     -0.8863000     -4.1200001E-02
 C    2.862600      -2.021400     -0.2245000    
 C    1.691900      0.5107000     -0.2463000    
 C    3.066900      0.3798000     -5.2000001E-02
 C    1.487600      -1.890500     -0.4187000    
 C   0.9023000     -0.6244000     -0.4297000    
 C    5.896300      0.1322000      0.3499000    
 C    3.463300      -3.389700     -0.2169000    
 C    7.329100     -0.3198000      0.5566000    
 C    1.768900       3.019200     -8.6000003E-02
 C   0.7981000       4.170900     -0.1603000    
 C   -2.459500     -0.4431000      0.2783000    
 C   -7.250600     -5.3100001E-02 -0.5311000    
 C   -4.749100     -0.3034000      0.5612000    
 C   -8.752900      3.8600001E-02 -0.3424000    
 H    3.704900       1.234900      9.1499999E-02
 H   0.8662000      -2.771500     -0.5633000    
 H    5.453400      -1.927500      0.1576000    
 H    5.867400      0.7943000     -0.5234000    
 H    5.590100      0.7046000       1.233400    
 H    4.200200      -3.490800      -1.020500    
 H    2.706800      -4.166800     -0.3730000    
 H    3.941800      -3.594400      0.7466000    
 H   0.1174000       1.811400     -0.4000000    
 H    7.985000      0.5436000      0.7058000    
 H    7.694500     -0.8804000     -0.3107000    
 H    7.414700     -0.9694000       1.434500    
 H   0.3362000       4.200500      -1.151100    
 H    1.325700       5.112600      1.4900000E-02
 H   2.2200000E-02   4.052800      0.6014000    
 H   -7.015800     -0.9183000      -1.160000    
 H   -6.892600      0.8494000      -1.037300    
 H   -9.245400      0.1405000      -1.315200    
 H   -9.030100      0.9096000      0.2612000    
 H   -9.153600     -0.8603000      0.1384000    


%chk=000113255-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000113255

0 1
S -3.759371 -2.341278 -0.061727
S -6.762833 -1.445005 -0.205125
O 2.973729 3.363541 -0.335519
N 5.170340 -0.974047 0.218413
N 1.176876 1.858455 -0.245444
N -0.374441 -0.245609 -0.090763
N -1.213529 -1.275338 -0.021314
N -3.144868 0.280092 -0.168127
N -4.539778 0.219760 -0.211265
C 3.799876 -0.818957 0.145246
C 2.951600 -1.996834 0.234128
C 1.840238 0.628727 -0.090123
C 3.235141 0.479912 -0.014902
C 1.571725 -1.824525 0.157096
C 0.979705 -0.533627 -0.004696
C 6.140068 0.131250 0.137219
C 3.570190 -3.371374 0.406423
C 7.577585 -0.402771 0.238167
C 1.724993 3.134030 -0.359260
C 0.700698 4.252385 -0.518401
C -2.553274 -0.925865 -0.092538
C -7.495589 0.318609 -0.294891
C -5.019478 -1.034203 -0.167221
C -9.023474 0.202030 -0.323499
H 3.855108 1.373878 -0.080376
H 0.895404 -2.683173 0.219156
H 5.546445 -1.914709 0.339238
H 6.002515 0.676579 -0.818117
H 5.946077 0.858690 0.951283
H 4.239685 -3.635799 -0.437465
H 2.787960 -4.145822 0.454506
H 4.162459 -3.447783 1.341194
H 0.150291 1.731147 -0.271525
H 8.296003 0.431942 0.176006
H 7.804441 -1.104435 -0.585648
H 7.747477 -0.921499 1.199851
H 0.887177 4.778467 -1.470779
H 0.842091 4.987378 0.292865
H -0.343469 3.897950 -0.503210
H -7.082977 0.788832 -1.200404
H -7.122408 0.862157 0.586405
H -9.463546 1.214922 -0.373968
H -9.413034 -0.290475 0.584961
H -9.374825 -0.362704 -1.205150


