%chk=000083906.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000083906

0 1
 S   -3.575500       1.875500      -1.165100    
 O   -2.581900      0.1164000       3.156600    
 O    3.198800       1.737500       1.540000    
 N   -1.565100      0.4834000       1.078200    
 N   -3.505300     -0.6557000       1.146900    
 N    3.746100      0.3018000     -0.1981000    
 N  -0.6532000      -4.547200      -1.096300    
 C   -1.808200      0.1156000     -0.3039000    
 C   -3.179000     -0.5960000     -0.2645000    
 C   -1.861700       1.297800      -1.275300    
 C   -4.225900      0.1939000      -1.046600    
 C  -0.8648000       2.413800      -1.010400    
 C   0.5743000       1.898600      -1.041500    
 C   -2.555800     -1.7000000E-03   1.939100    
 C    1.572100       3.022400     -0.7461000    
 C    3.018500       2.530000     -0.7429000    
 C    3.313400       1.505200      0.3395000    
 C    4.112300     -0.8211000      0.6318000    
 C    2.915800      -1.721300      0.9160000    
 C    2.316300      -2.274500     -0.3771000    
 C    1.091400      -3.147100     -9.4499998E-02
 C   0.5172000      -3.727500      -1.386000    
 H   -1.013800     -0.5839000     -0.5875000    
 H   -3.120200      -1.627600     -0.6274000    
 H   -1.723500      0.9235000      -2.297200    
 H   -5.215300      0.1850000     -0.5801000    
 H   -4.316600     -0.2007000      -2.063700    
 H   -1.058600       2.892900     -4.1999999E-02
 H  -0.9786000       3.196600      -1.771700    
 H  -0.7315000      0.9587000       1.408900    
 H   -4.322500      -1.126700       1.522400    
 H   0.7892000       1.471100      -2.028600    
 H   0.7134000       1.095900     -0.3117000    
 H    1.466700       3.815600      -1.495600    
 H    1.338700       3.466900      0.2293000    
 H    3.690000       3.378900     -0.5656000    
 H    3.271600       2.138500      -1.734800    
 H    4.534000     -0.4544000       1.573900    
 H    4.895400      -1.375400      0.1040000    
 H    2.149700      -1.156800       1.461900    
 H    3.232600      -2.548100       1.562300    
 H    3.814400      0.1885000      -1.204900    
 H    2.014800      -1.456600      -1.041900    
 H    3.073700      -2.862500     -0.9098000    
 H    1.373600      -3.961800      0.5844000    
 H   0.3270000      -2.550300      0.4190000    
 H    1.270800      -4.337400      -1.896100    
 H   0.2263000      -2.918700      -2.064900    
 H  -0.9938000      -4.967100      -1.960100    
 H  -0.3888000      -5.320600     -0.4874000    


%chk=000083906-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000083906

0 1
S -3.661374 1.728642 -1.071303
O -2.318213 -0.233279 3.167022
O 2.933107 1.623471 1.463883
N -1.368471 0.189744 1.020699
N -3.298384 -0.927060 1.111057
N 3.920037 0.362607 -0.216419
N -1.123566 -3.928335 -1.065956
C -1.661826 -0.063947 -0.392632
C -3.028838 -0.868214 -0.329998
C -1.838167 1.212506 -1.273201
C -4.112183 -0.104217 -1.135182
C -0.879107 2.367755 -0.943472
C 0.603550 1.986587 -1.177573
C -2.331996 -0.308117 1.908673
C 1.588458 3.093562 -0.740218
C 3.064058 2.622242 -0.778981
C 3.299554 1.508330 0.251835
C 4.179578 -0.797217 0.662448
C 2.915947 -1.648697 0.937991
C 2.298750 -2.286912 -0.325802
C 0.929643 -2.948530 -0.050351
C 0.297624 -3.573881 -1.310647
H -0.877533 -0.697167 -0.851142
H -2.881213 -1.884980 -0.745754
H -1.719170 0.911770 -2.333864
H -5.117405 -0.230980 -0.702426
H -4.120440 -0.432114 -2.190011
H -1.030546 2.669830 0.110528
H -1.135717 3.247194 -1.565979
H -0.544966 0.676733 1.366547
H -4.093474 -1.401965 1.528663
H 0.761176 1.746423 -2.250108
H 0.842185 1.062243 -0.613765
H 1.467306 3.986753 -1.383351
H 1.359944 3.401524 0.297610
H 3.725405 3.469645 -0.514736
H 3.341204 2.292082 -1.800093
H 4.568108 -0.412257 1.622474
H 4.968308 -1.411922 0.189107
H 2.170319 -1.003025 1.438935
H 3.185757 -2.440101 1.666056
H 4.174316 0.306718 -1.202994
H 2.162442 -1.501807 -1.099304
H 3.001245 -3.033807 -0.753005
H 1.041564 -3.726724 0.733845
H 0.231253 -2.193703 0.359471
H 0.923869 -4.440923 -1.633509
H 0.328469 -2.834480 -2.135979
H -1.568096 -4.408322 -1.857574
H -1.253995 -4.460377 -0.196616


