%chk=000055987.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000055987

0 1
 S  -0.4004000       2.374400       1.520200    
 S   -2.800400       3.624500      0.1249000    
 O   -4.191600       1.056000       1.205700    
 N    1.910800       1.141000       1.008900    
 N   -3.247500      -1.161900     -0.1151000    
 N   -3.334700      6.2899999E-02 -0.7109000    
 N   0.5433000       1.836800     -0.8005000    
 N  -0.6644000       2.473700      -1.026700    
 C    3.073100      0.6621000      0.3658000    
 C    3.873800     -0.3086000      0.9677000    
 C   -2.070400      -1.908500     -0.2467000    
 C   -2.027900      -3.264700      0.1026000    
 C    3.417400       1.171900     -0.8863000    
 C    5.018500     -0.7697000      0.3175000    
 C  -0.9108000      -1.293200     -0.7357000    
 C  -0.8461000      -3.992700     -3.5100002E-02
 C    3.529400     -0.8722000       2.307900    
 C   -3.243900      -3.956100      0.6279000    
 C    4.561900      0.7106000      -1.536500    
 C    5.362500     -0.2601000     -0.9346000    
 C   0.2709000      -2.021400     -0.8734000    
 C   0.3032000      -3.371000     -0.5232000    
 C   0.7928000       1.725300      0.4809000    
 C   -3.838800       2.415300     -0.7385000    
 C   -3.822100       1.118700      3.4100000E-02
 C   -1.258500       2.806800      9.9299997E-02
 H    2.850100       1.955200      -1.377500    
 H    5.654300      -1.524600      0.7724000    
 H  -0.9020000     -0.2546000      -1.039800    
 H  -0.8029000      -5.045000      0.2327000    
 H    1.919600       1.011500       2.016600    
 H   -4.113300      -1.596300      0.1750000    
 H    3.614800     -0.1015000       3.080900    
 H    2.512200      -1.278600       2.307400    
 H    4.199800      -1.692400       2.587500    
 H   -3.593600      -3.474200       1.546900    
 H   -3.042600      -5.005500      0.8698000    
 H   -4.045100      -3.943300     -0.1185000    
 H    4.835400       1.113400      -2.507400    
 H    6.254900     -0.6175000      -1.440000    
 H    1.164300      -1.539800      -1.259900    
 H    1.223400      -3.937800     -0.6316000    
 H   -3.101600      0.1089000      -1.697200    
 H   -3.485100       2.287300      -1.765900    
 H   -4.869200       2.781300     -0.7784000    


%chk=000055987-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000055987

0 1
S 0.299760 3.032852 2.004787
S -2.783233 2.988244 1.389376
O -5.343966 0.626175 -0.186550
N 2.652979 1.753853 1.182683
N -3.460730 -1.293481 -0.451271
N -3.106030 0.054992 -0.416122
N 0.569721 1.146666 0.093503
N -0.798848 1.455148 0.163728
C 3.603813 0.909616 0.528152
C 4.961311 1.004932 0.971350
C -2.547185 -2.339202 -0.587105
C -3.067246 -3.677348 -0.639858
C 3.238425 0.018274 -0.511933
C 5.923685 0.184835 0.340905
C -1.142223 -2.118154 -0.664278
C -2.155744 -4.745569 -0.767895
C 5.365094 1.956155 2.086576
C -4.562973 -3.920207 -0.556706
C 4.226848 -0.785086 -1.118277
C 5.572023 -0.707885 -0.697402
C -0.262216 -3.213489 -0.791301
C -0.757300 -4.534667 -0.844555
C 1.299247 1.840317 0.974018
C -3.655127 2.424024 -0.236036
C -4.111856 0.973134 -0.263683
C -1.125026 2.382543 1.060005
H 2.196618 -0.034490 -0.832857
H 6.966682 0.249060 0.672668
H -0.720248 -1.109191 -0.620497
H -2.553003 -5.767477 -0.807951
H 3.039123 2.365310 1.902888
H -4.474164 -1.421921 -0.387391
H 5.161059 3.016500 1.831568
H 4.849490 1.728172 3.041871
H 6.446502 1.881971 2.285007
H -4.991733 -3.548678 0.396532
H -4.789502 -4.997372 -0.620030
H -5.111551 -3.418883 -1.380152
H 3.938801 -1.470330 -1.922833
H 6.338797 -1.331743 -1.168135
H 0.816752 -3.025465 -0.842711
H -0.073805 -5.384396 -0.941575
H -2.103443 0.356528 -0.365593
H -2.952874 2.670698 -1.048560
H -4.543207 3.071433 -0.281162


