%chk=000046183.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046183

0 1
 O   -4.866400      -3.869000     -0.4228000    
 O   -3.691000     -0.4841000     -0.9146000    
 O    5.655400     -0.9874000       1.355400    
 O    6.143300       1.023000     -0.5011000    
 O   -1.392600       4.862600      0.1997000    
 N   -1.588400      -2.208400      7.5400002E-02
 N    1.101500      -1.271600     -0.1383000    
 C  -0.6928000      -2.251700       1.238000    
 C  -0.8199000      -2.429800      -1.155400    
 C   0.3864000      -1.170900       1.140100    
 C   0.2561000      -1.355700      -1.333100    
 C   -2.647200      -3.208700      0.2063000    
 C   -3.873600      -2.862600     -0.6416000    
 C    2.373600     -0.6951000     -0.2273000    
 C   -4.478100      -1.501700     -0.3034000    
 C    3.396700      -1.129600      0.6152000    
 C    2.618100      0.3141000      -1.158600    
 C    4.664600     -0.5550000      0.5265000    
 C    3.885800      0.8889000      -1.247200    
 C    4.909200      0.4544000     -0.4047000    
 C   -3.656500      0.7300000     -0.2824000    
 C   -2.525100       1.539000     -0.3865000    
 C   -4.753300       1.157800      0.4657000    
 C   -2.490400       2.775700      0.2578000    
 C    5.322600      -2.022600       2.278200    
 C   -4.718700       2.394500       1.109900    
 C    6.310100       2.048000      -1.478600    
 C   -3.587100       3.203500       1.005800    
 C   -1.310500       3.619200      0.1501000    
 C   6.8400003E-02   2.992900     -2.8500000E-02
 H  -0.2199000      -3.239100       1.326300    
 H   -1.261800      -2.076700       2.159300    
 H   -1.471200      -2.393400      -2.035500    
 H  -0.3452000      -3.420400      -1.143200    
 H    1.061200      -1.285100       1.996200    
 H  -7.1800001E-02 -0.1782000       1.222500    
 H  -0.2128000     -0.3868000      -1.533100    
 H   0.8571000      -1.624400      -2.211100    
 H   -2.291300      -4.221000     -2.8999999E-02
 H   -2.984000      -3.267000       1.251300    
 H   -3.620500      -2.901800      -1.706400    
 H   -4.530300      -1.402600      0.7893000    
 H   -5.499300      -1.441600     -0.6995000    
 H    3.159700      -1.930100       1.307800    
 H    1.840900      0.6857000      -1.820400    
 H   -5.131600      -3.827800      0.5121000    
 H    4.002300       1.669600      -1.991000    
 H   -1.690100       1.199800     -0.9899000    
 H   -5.664400      0.5728000      0.5486000    
 H    6.225600      -2.238100       2.859100    
 H    5.048600      -2.949800       1.763500    
 H    4.557200      -1.698000       2.991500    
 H   -5.574800       2.730500       1.687800    
 H    6.159900       1.665800      -2.494100    
 H    5.680100       2.917700      -1.262900    
 H    7.349800       2.386000      -1.417000    
 H   -3.577400       4.162800       1.516900    
 H   0.1410000       2.056700      0.5286000    
 H   0.2591000       2.822900      -1.090800    
 H   0.8254000       3.673400      0.3728000    


%chk=000046183-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046183

0 1
O -4.981400 -3.632554 -0.426301
O -3.620963 -0.290237 -0.558715
O 6.084984 -1.610833 1.458907
O 6.541905 0.701060 0.240390
O -2.661326 5.680987 -0.931930
N -1.408877 -2.531348 0.233508
N 1.324809 -1.587996 0.090785
C -0.347816 -3.140860 1.072309
C -0.832430 -2.042592 -1.044739
C 0.757371 -2.111377 1.356222
C 0.283739 -1.015840 -0.783578
C -2.570309 -3.423920 0.051463
C -3.836663 -2.703116 -0.476297
C 2.605328 -0.956817 0.127021
C -4.151242 -1.390802 0.269363
C 3.690478 -1.602786 0.795267
C 2.861975 0.276536 -0.519900
C 4.976523 -1.032049 0.824905
C 4.160299 0.842580 -0.507692
C 5.226731 0.213843 0.162274
C -3.723129 1.015486 -0.058790
C -3.150355 2.020539 -0.874482
C -4.352828 1.361177 1.162554
C -3.202343 3.376834 -0.476058
C 5.877086 -2.886383 2.142004
C -4.398424 2.720836 1.555951
C 6.808371 1.973199 -0.428074
C -3.831916 3.725688 0.752537
C -2.607899 4.476015 -1.316635
C -1.940980 4.115714 -2.640865
H 0.107376 -4.035495 0.576274
H -0.794572 -3.467362 2.030746
H -1.627056 -1.550372 -1.630387
H -0.414308 -2.889472 -1.645197
H 1.551079 -2.584361 1.956285
H 0.323240 -1.280064 1.960301
H -0.171207 -0.097481 -0.340348
H 0.740892 -0.743946 -1.751403
H -2.356809 -4.287459 -0.626518
H -2.815031 -3.850499 1.048672
H -3.746389 -2.465179 -1.548989
H -3.665183 -1.365988 1.264952
H -5.250504 -1.283241 0.363708
H 3.527831 -2.581405 1.254490
H 2.058691 0.824155 -1.019415
H -5.040505 -4.025865 0.482538
H 4.320329 1.797502 -1.017593
H -2.678149 1.713532 -1.812618
H -4.804977 0.597024 1.801240
H 6.857037 -3.141911 2.571359
H 5.562254 -3.679465 1.434706
H 5.126603 -2.795268 2.952626
H -4.885699 2.985873 2.500634
H 6.618329 1.906744 -1.518243
H 6.199307 2.793660 0.001573
H 7.875565 2.172055 -0.250046
H -3.859287 4.780644 1.041143
H -1.090405 3.426583 -2.482097
H -2.652892 3.611429 -3.320411
H -1.574561 5.036148 -3.119684


