%chk=000105938.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000105938

1 1
 S    5.121300      -1.396700     -0.2090000    
 O    1.106200       2.895600      0.2875000    
 O   -4.831000       1.400600      0.4672000    
 O    5.234700      -2.053700       1.283900    
 O    4.580200      -2.425300      -1.085300    
 O    6.388800     -0.7523000     -0.5161000    
 N  -0.2673000     -4.3800000E-02  0.6772000    
 N   0.2785000      0.3043000     -0.3955000    
 N   -5.648000      -1.180900     -0.2122000    
 N   -6.700600      -1.407800     -0.3874000    
 C    3.928500     -0.1301000     -6.3199997E-02
 C   -2.017400      -1.632700      0.1129000    
 C   -1.617100     -0.3401000      0.4517000    
 C    1.633200      0.6017000     -0.1687000    
 C    2.580500     -0.4118000     -0.2860000    
 C    2.023400       1.894700      0.1696000    
 C    4.323600       1.164100      0.2757000    
 C   -3.366300      -1.909700     -0.1081000    
 C   -2.566000      0.6755000      0.5696000    
 C   -3.915200      0.3985000      0.3486000    
 C    3.371100       2.176300      0.3923000    
 C   -4.315300     -0.8941000      9.7000003E-03
 C   -1.019900      -2.736700     -1.8999999E-02
 C   0.8157000       3.649600     -0.8875000    
 C   -5.121600       2.154800     -0.7077000    
 H    2.258300      -1.417300     -0.5447000    
 H    5.366300       1.405900      0.4616000    
 H   -3.686600      -2.914300     -0.3739000    
 H   -2.257300       1.684100      0.8347000    
 H    3.685900       3.181600      0.6592000    
 H  -0.3853000      -2.794500      0.8717000    
 H   -1.505700      -3.712500     -0.1290000    
 H  -0.3906000      -2.577500     -0.9006000    
 H   0.4163000       3.001700      -1.674100    
 H    1.713400       4.164400      -1.244300    
 H   5.9999999E-02   4.398500     -0.6354000    
 H    4.407600      -2.465800       1.628300    
 H   -5.512500       1.506300      -1.498000    
 H   -4.225300       2.675900      -1.058900    
 H   -5.882900       2.898700     -0.4577000    


%chk=000105938-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000105938

1 1
S 4.806546 -1.395625 0.709340
O 1.040797 3.017746 -0.990922
O -5.027319 0.994023 0.354709
O 4.829142 -0.914814 2.495999
O 4.039246 -2.805789 0.528917
O 6.267468 -1.131928 0.071651
N -0.404204 -0.669810 -0.303383
N 0.027713 0.562895 -0.475289
N -5.888256 -1.499570 0.029913
N -7.040810 -1.648965 0.123508
C 3.646233 -0.008445 0.207680
C -2.294358 -2.172801 -0.476255
C -1.803756 -0.822491 -0.276935
C 1.408398 0.742440 -0.323923
C 2.297495 -0.297489 0.092303
C 1.941266 2.061522 -0.603024
C 4.197731 1.265980 -0.064331
C -3.668848 -2.388008 -0.371960
C -2.678572 0.266278 0.010311
C -4.058564 0.055671 0.107144
C 3.340487 2.298254 -0.472160
C -4.550417 -1.294097 -0.080098
C -1.343324 -3.303963 -0.792038
C 1.530038 4.374527 -1.331289
C -4.623298 2.405974 0.565207
H 1.900483 -1.298210 0.291785
H 5.276532 1.430326 0.027077
H -4.087187 -3.389131 -0.510884
H -2.233405 1.257292 0.136549
H 3.758759 3.284422 -0.684874
H -0.582245 -3.411928 0.000488
H -1.878814 -4.260989 -0.898752
H -0.791451 -3.108963 -1.728297
H 2.238909 4.330158 -2.176674
H 1.997537 4.851292 -0.451641
H 0.627260 4.925594 -1.625234
H 5.499461 -1.486918 2.972894
H -4.119805 2.795380 -0.336527
H -3.968640 2.485695 1.450346
H -5.566627 2.939665 0.737767


