%chk=000046583.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046583

1 1
 O    2.144900     -0.7634000      0.3304000    
 O    2.389200       1.332500     -0.6193000    
 N   -3.404900     -0.1802000     -0.1002000    
 N    4.293800      0.1403000     -1.8900000E-02
 C   -3.922300       1.021100      0.6882000    
 C   -1.887100     -0.3394000      1.7600000E-02
 C   -4.074300      -1.435400      0.4520000    
 C   -3.764400      2.5599999E-02  -1.569100    
 C   -3.251100       2.277900      0.1791000    
 C   -1.246700     -0.9041000      -1.034000    
 C   -1.311800      9.7800002E-02   1.163500    
 C   0.1364000      -1.049300     -0.9267000    
 C   7.1400002E-02 -4.7300000E-02   1.270800    
 C   0.7957000     -0.6208000      0.2255000    
 C    2.912500      0.3252000     -0.1440000    
 C    5.214200       1.176500     -0.4648000    
 C    4.904400      -1.057000      0.5499000    
 H   -5.005500       1.081000      0.5219000    
 H   -3.783000      0.8562000       1.761200    
 H   -3.817300      -1.537700       1.511000    
 H   -5.156400      -1.326200      0.3314000    
 H   -3.720500      -2.302600     -0.1146000    
 H   -3.745100     -0.9374000      -2.090000    
 H   -4.794900      0.3950000      -1.619200    
 H   -3.091100      0.7503000      -2.038000    
 H   -3.546400       3.113400      0.8255000    
 H   -2.160300       2.272100      0.1694000    
 H   -3.595000       2.548800     -0.8243000    
 H   -1.712500      -1.283400      -1.933200    
 H   -1.827500      0.5137000       2.017400    
 H   0.6945000      -1.504100      -1.740900    
 H   0.5784000      0.2803000       2.174500    
 H    4.683800       2.037800     -0.8782000    
 H    5.868700      0.7585000      -1.235100    
 H    5.815100       1.504600      0.3884000    
 H    5.554600      -1.509800     -0.2044000    
 H    4.160500      -1.792200      0.8623000    
 H    5.501000     -0.7657000       1.419200    


%chk=000046583-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046583

1 1
O 2.257454 -0.277144 -0.249506
O 2.855256 1.006615 1.668758
N -3.475961 -0.199232 0.041205
N 4.482047 0.044296 0.273690
C -4.019642 1.262942 0.162916
C -1.951065 -0.200467 -0.037110
C -3.917756 -0.983926 1.286000
C -4.126933 -0.864639 -1.167942
C -3.653635 2.165797 -1.016138
C -1.269974 -0.779030 -1.130142
C -1.223254 0.380569 1.025559
C 0.137074 -0.771288 -1.150274
C 0.184565 0.394411 1.011952
C 0.871039 -0.189165 -0.087544
C 3.207955 0.329038 0.672768
C 5.600887 0.580245 1.078272
C 4.853697 -0.759038 -0.907046
H -5.113605 1.164788 0.280151
H -3.605204 1.660797 1.102688
H -3.519216 -0.496792 2.186091
H -5.018257 -1.001384 1.325557
H -3.518175 -2.006311 1.216202
H -3.829399 -1.922650 -1.205687
H -5.218828 -0.792620 -1.049431
H -3.822642 -0.352170 -2.089541
H -3.991591 3.189518 -0.777571
H -2.563963 2.208625 -1.179323
H -4.151205 1.874107 -1.955704
H -1.792691 -1.238852 -1.971468
H -1.723676 0.835884 1.887141
H 0.682294 -1.214627 -1.987727
H 0.747149 0.850157 1.827083
H 5.200477 1.154384 1.925672
H 6.231447 1.240708 0.455690
H 6.222260 -0.249988 1.460213
H 5.459536 -0.147182 -1.600706
H 3.957542 -1.113620 -1.429137
H 5.456993 -1.630158 -0.591310


