%chk=000022853.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022853

0 1
 O    2.941500     -0.5282000      0.7317000    
 O  -0.5938000      0.8595000      -1.398500    
 O    5.099600     -0.5217000       1.539000    
 O   -2.524200       2.136500      -1.290100    
 N    4.580000       2.062300       2.481000    
 N  -0.1292000       1.898300      -2.305700    
 C    3.565900       1.816100      -1.240600    
 C    4.278900       2.295300      3.2299999E-02
 C    2.055800       2.064800      -1.151400    
 C    3.852400       1.564600       1.314300    
 C    1.305400       1.668400      -2.424100    
 C    4.073500      6.4499997E-02   1.219000    
 C    2.998000      -1.951900      0.5985000    
 C    1.689000      -2.445300      5.5700000E-02
 C   -2.318400      6.4999998E-02 -3.4000002E-02
 C   -1.861300       1.157600     -0.9728000    
 C   -3.724400      0.2708000      0.4678000    
 C   0.6596000      -2.796200      0.9293000    
 C    1.501000      -2.552600      -1.322400    
 C   -3.947800      0.9947000       1.639100    
 C   -4.802400     -0.2621000     -0.2391000    
 C  -0.5575000      -3.254700      0.4249000    
 C   0.2839000      -3.010900      -1.826600    
 C  -0.7453000      -3.361900     -0.9529000    
 C   -5.249200       1.185500       2.103600    
 C   -6.103800     -7.1199998E-02  0.2255000    
 C   -6.327100      0.6527000       1.396800    
 H    3.770700      0.7573000      -1.431400    
 H    3.971300       2.371100      -2.095400    
 H    4.114500       3.374000      0.1515000    
 H    5.357900       2.159300     -0.1203000    
 H    1.635000       1.507100     -0.3091000    
 H    1.877000       3.128100     -0.9454000    
 H    2.792300       1.746600       1.522100    
 H    1.681300       2.270300      -3.259400    
 H    1.507400      0.6196000      -2.675300    
 H    4.199900       1.641100       3.328000    
 H    4.433900       3.066900       2.572500    
 H  -0.5710000       1.599700      -3.175800    
 H    3.198400      -2.408000       1.575900    
 H    3.816000      -2.228000     -7.8500003E-02
 H   -1.625300      1.4600000E-02  0.8138000    
 H   -2.267300     -0.8890000     -0.5686000    
 H   0.7926000      -2.713700       2.004700    
 H    2.293800      -2.278000      -2.013200    
 H   -3.116200       1.416300       2.197400    
 H   -4.641600     -0.8263000      -1.154000    
 H   -1.359900      -3.525200       1.104800    
 H   0.1366000      -3.092200      -2.899600    
 H   -1.693700      -3.716500      -1.345600    
 H   -5.423200       1.749500       3.015200    
 H   -6.943300     -0.4856000     -0.3250000    
 H   -7.340300      0.8016000       1.758200    


%chk=000022853-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000022853

0 1
O 3.023370 -0.625327 1.053306
O -0.829154 2.004835 -0.731869
O 5.317879 -0.740559 0.614826
O -2.050101 0.580492 -2.125240
N 5.291659 1.886014 2.080795
N -0.243757 2.624336 -1.983696
C 3.516659 1.863538 -1.371776
C 4.543006 2.172690 -0.256773
C 2.094293 2.392782 -1.078145
C 4.278178 1.463099 1.098384
C 1.104877 2.011762 -2.190784
C 4.295895 -0.065303 0.886154
C 2.922887 -2.120839 0.879300
C 1.531212 -2.460459 0.406060
C -2.249051 0.404433 0.354427
C -1.740251 0.953669 -0.968594
C -3.772116 0.348109 0.455054
C 0.643941 -3.183312 1.241038
C 1.099802 -2.083618 -0.892696
C -4.434897 1.024842 1.508800
C -4.542413 -0.394263 -0.477096
C -0.649535 -3.531265 0.787568
C -0.194234 -2.418357 -1.345416
C -1.071447 -3.148711 -0.506486
C -5.841581 0.957708 1.636722
C -5.947508 -0.459622 -0.351036
C -6.602469 0.213212 0.707252
H 3.476823 0.768854 -1.553010
H 3.885342 2.315117 -2.315134
H 4.566083 3.257752 -0.044286
H 5.556459 1.881908 -0.599653
H 1.718339 1.983762 -0.122777
H 2.112444 3.494811 -0.975960
H 3.282466 1.743981 1.479113
H 1.445603 2.424625 -3.162681
H 1.052394 0.903894 -2.291900
H 6.244085 1.610746 1.812866
H 5.077393 1.621857 3.048203
H -0.890659 2.295415 -2.737062
H 3.145868 -2.575740 1.860215
H 3.709041 -2.422700 0.163652
H -1.822411 1.007992 1.171376
H -1.828803 -0.617607 0.442650
H 0.965586 -3.476585 2.247860
H 1.781416 -1.524463 -1.545543
H -3.849826 1.607203 2.230999
H -4.039892 -0.898877 -1.309202
H -1.324678 -4.095344 1.440290
H -0.523801 -2.112061 -2.343986
H -2.073131 -3.417267 -0.860338
H -6.339624 1.486453 2.457254
H -6.532056 -1.033388 -1.079210
H -7.692706 0.160276 0.803986


