%chk=000001643.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000001643

0 1
 S    2.745800       1.512400      0.7268000    
 O    3.204600       2.793600      0.2215000    
 O    3.073300       1.127700       2.087600    
 O   -3.139100       1.486800      0.3205000    
 N    3.216400      0.2401000     -0.3664000    
 N   -1.647100       3.118400      -1.420700    
 C   0.9778000       1.509000      0.5988000    
 C    3.342800      0.6189000      -1.808700    
 C    2.718500      -1.067400     -8.1900001E-02
 C   0.3715000       2.307700     -0.3521000    
 C   0.2451000      0.7079000       1.454000    
 C    4.311000     -0.3189000      -2.500900    
 C   -1.019800       2.305100     -0.4517000    
 C   -1.778600       1.503700      0.4015000    
 C    1.448700      -1.441300     -0.5220000    
 C    3.502200      -1.971400      0.6354000    
 C   -1.146200      0.7051000       1.354100    
 C   0.9624000      -2.718900     -0.2444000    
 C    3.015900      -3.248900      0.9127000    
 C    1.746000      -3.622700      0.4728000    
 C   -3.750400      0.2775000      3.9900001E-02
 C   -3.235900     -0.5211000     -0.9661000    
 C   -4.861100     -0.1026000      0.7721000    
 C   -3.852700      -1.739700      -1.249400    
 C   -5.477700      -1.321400      0.4887000    
 C   -4.973400      -2.139800     -0.5220000    
 H    2.367100      0.6071000      -2.304500    
 H    3.747400       1.632400      -1.892700    
 H   0.9578000       2.927500      -1.024500    
 H   0.7173000      8.1200004E-02   2.204200    
 H    5.274800     -0.3479000      -1.981300    
 H    3.924600      -1.341700      -2.554000    
 H    4.489900      1.6799999E-02  -3.527500    
 H   0.8276000     -0.7684000      -1.106200    
 H    4.493100      -1.689900      0.9819000    
 H   -1.721800      8.2599998E-02   2.034200    
 H  -2.4400000E-02  -3.011400     -0.5916000    
 H    3.626200      -3.952900       1.470900    
 H    1.368000      -4.617800      0.6878000    
 H   -2.655300       3.117000      -1.501000    
 H   -1.090500       3.694700      -2.037600    
 H   -2.375900     -0.2251000      -1.559100    
 H   -5.254600      0.5333000       1.559300    
 H   -3.462400      -2.375400      -2.038900    
 H   -6.350500      -1.633000       1.054900    
 H   -5.454100      -3.088300     -0.7431000    


%chk=000001643-Freq.chk
%nprocshared=12
%mem=21GB
#p freq=noraman PBEPBE/SDD

000001643

0 1
S 2.784794 1.453037 0.848132
O 3.301867 2.910963 0.326872
O 3.103808 0.916245 2.348369
O -3.194269 1.360485 -0.081088
N 3.648561 0.119559 -0.429244
N -1.679968 3.116725 -1.425357
C 0.919984 1.386017 0.594028
C 3.664538 0.747266 -1.774602
C 3.087321 -1.180734 -0.260451
C 0.367315 2.291214 -0.325691
C 0.181297 0.439036 1.321663
C 4.806949 0.134438 -2.613586
C -1.033497 2.253760 -0.554952
C -1.799913 1.276212 0.161074
C 2.345871 -1.855736 -1.275576
C 3.337981 -1.850724 0.975481
C -1.213802 0.401474 1.092844
C 1.882324 -3.170315 -1.060570
C 2.842995 -3.151293 1.188625
C 2.118276 -3.822133 0.172250
C -4.035458 0.216451 0.019293
C -3.630116 -1.065646 -0.417044
C -5.343669 0.453380 0.491371
C -4.561041 -2.126893 -0.365276
C -6.263713 -0.617528 0.531999
C -5.876525 -1.910489 0.108282
H 2.695133 0.664624 -2.315467
H 3.869043 1.821787 -1.615587
H 1.005622 3.032638 -0.818507
H 0.662686 -0.215351 2.052335
H 5.767976 0.250637 -2.085189
H 4.644631 -0.940770 -2.803156
H 4.873017 0.655198 -3.586472
H 2.143410 -1.365271 -2.233221
H 3.920574 -1.333411 1.742771
H -1.840161 -0.304415 1.645892
H 1.332520 -3.686241 -1.856247
H 3.040854 -3.652685 2.142468
H 1.754266 -4.842474 0.335332
H -2.691694 3.061690 -1.511486
H -1.170872 3.841607 -1.921010
H -2.616521 -1.229013 -0.795659
H -5.619753 1.460436 0.817777
H -4.256430 -3.123385 -0.703357
H -7.280515 -0.440764 0.898823
H -6.591395 -2.739008 0.144414


