%chk=000046604.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046604

1 1
 O    1.301200      0.4192000      0.7847000    
 O    2.025700       1.548100      -1.114500    
 N  -0.4318000      -2.543700      4.5100000E-02
 N    3.540400      0.5016000      0.2972000    
 C  -0.1938000      -1.357800     -0.8786000    
 C   -1.927900      -2.741300      0.2418000    
 C   0.1684000      -3.797500     -0.5745000    
 C   0.2261000      -2.278300       1.391500    
 C  -0.7555000     -7.3700003E-02 -0.3435000    
 C   2.0700000E-02  0.7540000      0.4615000    
 C   -2.062800      0.2776000     -0.6653000    
 C   -2.599200       1.469000     -0.1770000    
 C  -0.5159000       1.945500      0.9496000    
 C   -1.825800       2.302800      0.6305000    
 C   -3.999700       1.852200     -0.5174000    
 C    2.280500      0.8883000     -0.1112000    
 C    4.749300      0.8341000     -0.4199000    
 H  -0.6519000      -1.601700      -1.846600    
 H   0.8850000      -1.291700      -1.060900    
 H   -2.408900      -2.802400     -0.7388000    
 H   -2.073700      -3.682900      0.7816000    
 H   -2.337400      -1.928000      0.8456000    
 H    1.242100      -3.637000     -0.7098000    
 H  -8.2000000E-03  -4.639800      0.1010000    
 H  -0.3179000      -3.973700      -1.538400    
 H    1.287100      -2.068900       1.232100    
 H  -0.2895000      -1.469500       1.913700    
 H   0.1286000      -3.189400       1.991800    
 H   -2.665500     -0.3617000      -1.305500    
 H   8.0600001E-02   2.599600       1.579700    
 H   -2.231600       3.234500       1.015900    
 H   -4.441900       2.476800      0.2662000    
 H   -4.018500       2.408000      -1.460000    
 H   -4.636400      0.9666000     -0.6179000    
 H    3.621500     -5.0400000E-02   1.145600    
 H    5.421800       1.353100      0.2673000    
 H    4.538800       1.468700      -1.283800    
 H    5.217000     -9.7000003E-02 -0.7491000    


%chk=000046604-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046604

1 1
O 1.375450 0.481063 0.793091
O 2.186744 0.347597 -1.446438
N -0.473964 -2.623079 0.017574
N 3.596265 0.810461 0.385255
C -0.287905 -1.356250 -0.902259
C -1.952596 -2.952268 0.183613
C 0.231945 -3.791230 -0.664713
C 0.145282 -2.390551 1.392570
C -0.800400 -0.063880 -0.316673
C 0.029404 0.810524 0.435786
C -2.134050 0.355349 -0.580948
C -2.660372 1.575344 -0.095584
C -0.470335 2.029177 0.936488
C -1.803436 2.402967 0.679076
C -4.079057 2.007576 -0.410744
C 2.409872 0.554413 -0.230355
C 4.870134 0.874248 -0.350212
H -0.825048 -1.607142 -1.832897
H 0.788227 -1.294407 -1.127675
H -2.383457 -3.183425 -0.802841
H -2.052322 -3.824392 0.848480
H -2.465513 -2.084348 0.621801
H 1.308844 -3.573461 -0.725341
H 0.067186 -4.708443 -0.078444
H -0.177021 -3.917931 -1.678846
H 1.190334 -2.073774 1.269044
H -0.410727 -1.593516 1.905935
H 0.086810 -3.328250 1.967060
H -2.772174 -0.279056 -1.210045
H 0.194630 2.673592 1.519197
H -2.179564 3.355441 1.068938
H -4.626279 2.292659 0.505775
H -4.083795 2.891141 -1.075763
H -4.651737 1.210752 -0.914028
H 3.575349 1.014658 1.385911
H 5.312501 1.882821 -0.276653
H 4.673236 0.653885 -1.410442
H 5.588538 0.135036 0.045006


