%chk=000046111.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046111

0 1
 O   -2.138200      0.3794000     -0.9389000    
 O   -2.708300     -0.5590000       1.110600    
 N    2.295800      -1.504600      0.3806000    
 N   -4.058100     -0.8630000     -0.7516000    
 C    2.576100     -6.7100003E-02  0.2674000    
 C    3.481200      0.1955000     -0.9537000    
 C    1.282500      0.7268000      0.2510000    
 C    2.810100     -0.1535000      -2.277300    
 C   0.1643000      0.1747000     -0.3442000    
 C    1.565000      -1.780700       1.614200    
 C    3.540700      -2.266600      0.3363000    
 C    1.257200       1.980100      0.8322000    
 C   -1.024700      0.9041000     -0.3587000    
 C   6.8400003E-02   2.709300      0.8177000    
 C   -1.072600       2.171400      0.2224000    
 C   -2.958700     -0.3739000     -7.6700002E-02
 C   -5.080700      -1.672800     -0.1312000    
 H    3.147200      0.2451000       1.155300    
 H    3.714100       1.269200     -0.9824000    
 H    4.458600     -0.2915000     -0.8768000    
 H    1.959500      0.5004000      -2.489200    
 H    2.473800      -1.193400      -2.315500    
 H    3.525900     -1.2500000E-02  -3.094700    
 H   0.1779000     -0.7987000     -0.8262000    
 H    2.128500      -1.468700       2.502200    
 H    1.384600      -2.859000       1.705700    
 H   0.5715000      -1.328800       1.670100    
 H    3.352500      -3.314700      0.6021000    
 H    4.295900      -1.888100       1.035100    
 H    3.964500      -2.319000     -0.6712000    
 H    2.141000       2.407900       1.295900    
 H   3.1099999E-02   3.696300       1.269400    
 H   -1.995400       2.745200      0.2142000    
 H   -4.154300     -0.6406000      -1.737600    
 H   -4.864300      -1.848600      0.9251000    
 H   -5.130600      -2.625700     -0.6635000    
 H   -6.036000      -1.152000     -0.2325000    


%chk=000046111-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046111

0 1
O -2.352811 0.721626 -0.502054
O -2.327703 -1.309958 0.752527
N 2.253456 -1.490608 0.547999
N -4.050048 -0.748834 -0.749854
C 2.570124 -0.057358 0.287803
C 3.294888 0.159210 -1.079933
C 1.310766 0.816653 0.344909
C 2.515271 -0.334778 -2.316679
C 0.056212 0.312354 -0.073315
C 1.672648 -1.696970 1.897330
C 3.397237 -2.403319 0.336477
C 1.411367 2.168741 0.757107
C -1.070523 1.156910 -0.049258
C 0.275747 3.009549 0.749607
C -0.981460 2.506283 0.349318
C -2.865568 -0.546811 -0.082254
C -4.866840 -1.946216 -0.540976
H 3.275536 0.326078 1.076120
H 3.484014 1.245954 -1.175640
H 4.290204 -0.323216 -1.040844
H 1.568374 0.220477 -2.435134
H 2.261820 -1.406082 -2.229923
H 3.113435 -0.189501 -3.235144
H -0.019480 -0.735901 -0.374360
H 2.381531 -1.418477 2.718198
H 1.401720 -2.760286 2.019414
H 0.754427 -1.101200 2.016564
H 3.078912 -3.432306 0.580778
H 4.283462 -2.159400 0.977285
H 3.721993 -2.396022 -0.716648
H 2.380237 2.561690 1.089777
H 0.363311 4.053984 1.068536
H -1.879886 3.130714 0.348576
H -4.349081 -0.021024 -1.399187
H -4.348717 -2.587463 0.189539
H -4.994252 -2.513433 -1.481531
H -5.864322 -1.688159 -0.139532


