%chk=000001078.chk
%nprocshared=12
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000001078

1 1
 S   -3.510400      0.1140000      -1.527800    
 O  -0.5816000     -0.5312000     -0.7215000    
 O   -1.669600      -2.667700       1.947000    
 O    1.281200      -3.007900       1.040700    
 N    1.616600      2.9999999E-02 -5.0799999E-02
 N    2.357100       2.059000      0.5060000    
 N    3.713600      -1.016300     -0.6902000    
 N    5.586300      0.5302000     -0.4508000    
 N   -5.681200       2.666200       1.703800    
 N    5.306200       2.776900      0.3247000    
 C   -1.626600      -1.102800      8.3700001E-02
 C   -1.028100      -2.342000      0.7288000    
 C   0.3995000      -1.901300      0.9687000    
 C   0.6789000      -1.068100     -0.2757000    
 C   -2.833200      -1.400300     -0.7883000    
 C   -4.490900      0.6132000     -9.3999997E-02
 C    2.968500      8.5000005E-03 -0.2497000    
 C    1.298000       1.283500      0.4026000    
 C   -4.854900     -0.6898000      -2.429100    
 C   -5.631900       1.549500     -0.4784000    
 C    3.408100       1.274800      0.1015000    
 C   -6.493100       1.960100      0.7184000    
 C    4.772800       1.520600     -1.1600000E-02
 C    5.014700     -0.6592000     -0.7582000    
 H   -1.889600     -0.3674000      0.8547000    
 H   -1.068400      -3.214300      6.5300003E-02
 H   0.4954000      -1.322200       1.895100    
 H    1.085800      -1.673100      -1.094900    
 H   -3.608000      -1.936200     -0.2316000    
 H   -2.525400      -2.031400      -1.630200    
 H   -1.183400      -3.409300       2.345500    
 H   -4.903900     -0.2708000      0.4031000    
 H   -3.803300       1.099600      0.6048000    
 H    1.002100      -3.555400       1.794000    
 H   0.2858000       1.575900      0.6472000    
 H   -5.450300      6.4599998E-02  -2.948000    
 H   -5.488800      -1.279700      -1.762500    
 H   -4.419900      -1.350700      -3.184000    
 H   -6.304900       1.076700      -1.200400    
 H   -5.229900       2.444400     -0.9712000    
 H   -6.942200       1.075700       1.182700    
 H   -7.306900       2.611000      0.3814000    
 H    5.695500      -1.428700      -1.106200    
 H   -6.277700       2.985600       2.465900    
 H   -5.281800       3.504000       1.282700    
 H    6.301300       2.930600      0.2351000    
 H    4.701400       3.517300      0.6537000    


%chk=000001078-Freq.chk
%nprocshared=24
%mem=100GB
#p freq=noraman PBEPBE/SDD

000001078

1 1
S -3.732429 -0.864517 -1.697734
O -0.987344 -1.408129 -0.635747
O -1.993093 -3.766150 1.938363
O 1.090875 -3.811901 0.930079
N 0.770185 -0.300526 0.619124
N 0.760767 1.639210 1.851481
N 2.464913 0.311817 -1.086475
N 3.383378 2.561821 -0.715873
N -1.743929 2.778193 -0.119584
N 2.730539 3.950676 1.074993
C -1.999639 -2.087911 0.192973
C -1.255341 -3.300649 0.780874
C 0.149129 -2.717542 1.086938
C 0.342665 -1.565387 0.047577
C -3.176354 -2.431451 -0.705871
C -3.546186 0.570269 -0.441474
C 1.702997 0.562455 0.009431
C 0.233431 0.413429 1.713936
C -5.604955 -1.126175 -1.725749
C -3.894520 1.923789 -1.064657
C 1.691185 1.743326 0.794090
C -3.187717 3.027861 -0.202579
C 2.601485 2.771848 0.398477
C 3.276810 1.376333 -1.384745
H -2.328674 -1.443572 1.035859
H -1.116306 -4.095360 0.018256
H 0.161848 -2.317403 2.121371
H 1.064986 -1.829547 -0.742977
H -4.041812 -2.786902 -0.124443
H -2.899794 -3.145287 -1.497595
H -1.584386 -4.598297 2.285730
H -4.161494 0.309689 0.436489
H -2.462405 0.584995 -0.210991
H 1.986178 -3.569294 1.277218
H -0.523023 -0.004782 2.375173
H -6.040248 -0.266764 -2.254632
H -5.982918 -1.194918 -0.695084
H -5.796221 -2.053239 -2.285485
H -4.982427 2.115529 -1.099612
H -3.496793 1.991307 -2.095401
H -3.611334 3.021983 0.818995
H -3.448068 4.010110 -0.648370
H 3.921568 1.262816 -2.260520
H -1.294632 2.928753 0.786942
H -1.185998 3.131584 -0.900498
H 3.418536 4.628816 0.749710
H 2.209466 4.115198 1.934020


