%chk=000046585.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046585

1 1
 O   -2.412600     -0.8374000     -0.5347000    
 O   -2.758000       1.092700      0.7150000    
 N    3.103100     -0.1392000      0.1090000    
 N   -4.551500     -0.1101000     -0.1331000    
 C    3.590700       1.182400     -0.4811000    
 C    1.594600     -0.3299000     -6.7000002E-02
 C    3.828100      -1.275600     -0.6062000    
 C    3.427500     -0.1414000       1.600300    
 C    2.864700       2.326700      0.1916000    
 C   0.9559000      -1.065300      0.8743000    
 C    1.025000      0.2529000      -1.149300    
 C  -0.4188000      -1.239100      0.7139000    
 C  -0.3497000      7.9099998E-02  -1.309600    
 C   -1.071800     -0.6669000     -0.3779000    
 C   -3.212500      0.1460000      7.9400003E-02
 C   -5.614700      0.7250000      0.3754000    
 H    4.667800       1.253200     -0.2821000    
 H    3.477600       1.173700      -1.569700    
 H    3.594800      -1.228300      -1.674500    
 H    4.903100      -1.149200     -0.4451000    
 H    3.495800      -2.228500     -0.1823000    
 H    3.433800      -1.171100       1.972900    
 H    4.442700      0.2508000       1.728800    
 H    2.719600      0.4829000       2.154900    
 H    3.141100       3.258100     -0.3172000    
 H    1.774900       2.282900      0.1745000    
 H    3.179700       2.457300       1.232000    
 H    1.418500      -1.557800       1.718600    
 H    1.541000      0.8078000      -1.919900    
 H  -0.9747000      -1.828100       1.438600    
 H  -0.8514000      0.5200000      -2.167000    
 H   -4.803200     -0.9299000     -0.6766000    
 H   -6.203100       1.082200     -0.4732000    
 H   -5.220500       1.574800      0.9374000    
 H   -6.248300      0.1138000       1.022700    


%chk=000046585-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046585

1 1
O -2.527785 -0.313533 0.572165
O -3.280797 0.736882 -1.452395
N 3.181013 -0.154645 -0.005244
N -4.747482 -0.100514 0.188598
C 3.688207 1.309568 -0.226872
C 1.662519 -0.178406 0.151430
C 3.573991 -0.992772 -1.231775
C 3.906300 -0.745472 1.199942
C 3.372500 2.260463 0.928912
C 1.047927 -0.721939 1.300425
C 0.871565 0.341291 -0.897940
C -0.356512 -0.741451 1.390403
C -0.533622 0.328308 -0.814797
C -1.152086 -0.220371 0.341090
C -3.535923 0.176554 -0.364974
C -6.011637 0.253305 -0.475142
H 4.775360 1.224113 -0.402560
H 3.213056 1.655106 -1.158495
H 3.119524 -0.557937 -2.132210
H 4.671073 -0.992384 -1.328175
H 3.199429 -2.017335 -1.091462
H 3.635026 -1.805994 1.305609
H 4.989135 -0.658186 1.022840
H 3.637015 -0.192811 2.109106
H 3.669241 3.278752 0.622030
H 2.294082 2.287336 1.157617
H 3.933782 2.025862 1.848406
H 1.620936 -1.134673 2.133357
H 1.319492 0.768339 -1.801852
H -0.851591 -1.159092 2.271071
H -1.143430 0.732107 -1.623754
H -4.760088 -0.569453 1.095756
H -6.612898 -0.650334 -0.676494
H -5.778597 0.745702 -1.431417
H -6.599524 0.948111 0.149598


