%chk=000046597.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046597

1 1
 O   -1.624200     -8.2900003E-02  0.6292000    
 O   -2.034500      -1.669800      -1.003900    
 N   5.0299998E-02   2.057400     -0.1663000    
 N   -3.835900     -0.5958000      1.6000000E-03
 C   0.5939000      0.6497000      9.0000004E-02
 C    1.208000       2.963300     -0.5758000    
 C  -0.6133000       2.567400       1.109900    
 C  -0.9900000       2.079900      -1.284300    
 C    1.928000      0.4789000     -8.4500000E-02
 C    2.437400     -0.7993000      0.1453000    
 C    3.894900      -1.063300     -2.6799999E-02
 C  -0.2896000     -0.3058000      0.4668000    
 C    1.583400      -1.830500      0.5359000    
 C   0.2199000      -1.583900      0.6965000    
 C    4.761400     -0.2398000      0.9449000    
 C    4.368800     -0.8310000      -1.474100    
 C   -2.474600     -0.8535000     -0.1951000    
 C   -4.836200      -1.313000     -0.7759000    
 C   -4.347700      0.3721000      0.9665000    
 H    1.633800       2.628600      -1.528100    
 H   0.7916000       3.965000     -0.7396000    
 H    1.927000       3.051200      0.2462000    
 H   6.7199998E-02   2.400900       1.951200    
 H  -0.7792000       3.643300      0.9879000    
 H   -1.579900       2.094600       1.280100    
 H   -1.937800       1.662800     -0.9458000    
 H   -1.160500       3.123700      -1.568900    
 H  -0.5937000       1.522300      -2.138600    
 H    2.647500       1.224600     -0.3852000    
 H    4.092800      -2.120000      0.1994000    
 H    1.964200      -2.831000      0.7231000    
 H  -0.4273000      -2.394900       1.020200    
 H    4.697200      0.8349000      0.7441000    
 H    5.814000     -0.5312000      0.8604000    
 H    4.448800     -0.4067000       1.981600    
 H    3.773400      -1.423100      -2.178000    
 H    5.416800      -1.129600      -1.586400    
 H    4.289500      0.2206000      -1.769600    
 H   -5.476400      -1.877100     -9.1399997E-02
 H   -4.376500      -2.006100      -1.484800    
 H   -5.439700     -0.5869000      -1.328200    
 H   -5.065500     -0.1300000       1.621700    
 H   -4.851300       1.174200      0.4194000    
 H   -3.556200      0.8024000       1.581200    


%chk=000046597-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046597

1 1
O -1.752846 0.189041 0.428982
O -2.371953 -0.801660 -1.630786
N 0.137032 2.262963 -0.416292
N -3.895785 -0.714429 0.168574
C 0.587132 0.845459 -0.066160
C 1.309094 3.201161 -0.703834
C -0.649999 2.875286 0.755911
C -0.732891 2.222284 -1.686811
C 1.953248 0.499011 -0.105877
C 2.390532 -0.822511 0.166363
C 3.877073 -1.179572 0.121866
C -0.379591 -0.141474 0.272680
C 1.411583 -1.795581 0.480137
C 0.046966 -1.456899 0.538201
C 4.683031 -0.400985 1.196571
C 4.478642 -0.960319 -1.292608
C -2.701093 -0.520772 -0.455071
C -5.014819 -1.282941 -0.617825
C -4.175751 -0.410361 1.586207
H 1.878846 2.833585 -1.568799
H 0.890807 4.191689 -0.938116
H 1.953559 3.274121 0.183899
H 0.006747 2.891633 1.638589
H -0.946434 3.898967 0.478718
H -1.531166 2.252252 0.950564
H -1.572959 1.535020 -1.537068
H -1.091527 3.242704 -1.894346
H -0.111918 1.852906 -2.516122
H 2.713735 1.242856 -0.354133
H 3.962443 -2.258340 0.356880
H 1.719783 -2.825583 0.688163
H -0.705346 -2.210542 0.792562
H 4.670704 0.688293 1.000871
H 5.738525 -0.725397 1.188395
H 4.280152 -0.572003 2.210603
H 3.928878 -1.531755 -2.061207
H 5.533056 -1.287790 -1.310727
H 4.460469 0.108448 -1.579908
H -5.317177 -2.257520 -0.194475
H -4.694360 -1.427176 -1.659494
H -5.880726 -0.597481 -0.590341
H -4.607441 -1.302749 2.074090
H -4.906128 0.416149 1.665626
H -3.252327 -0.127384 2.107349


