%chk=000045561.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045561

0 1
 O    3.622100       3.128600      -1.200200    
 O    5.143300       2.405600       1.007900    
 O   -7.156100       1.057200       1.577900    
 O   -7.184500       2.039800     -0.3849000    
 N   0.8794000      -2.292400     -0.2182000    
 N   -6.637200       1.289700      0.4592000    
 C   0.8650000     -0.9095000     -0.7446000    
 C    2.020000     -4.0199999E-02 -0.2746000    
 C    1.190900      -2.328400       1.216100    
 C  -0.4789000     -0.2487000     -0.3975000    
 C    2.539900      -1.697400       1.568600    
 C    2.786300     -0.3975000      0.8493000    
 C    1.759100      -3.166600     -0.9948000    
 C   -1.640000      -1.134900     -0.8247000    
 C    2.316300       1.152900     -0.9534000    
 C    3.836300      0.4329000       1.266800    
 C    3.357500       1.975800     -0.5247000    
 C    4.116700       1.616200      0.5852000    
 C   -2.961400     -0.4939000     -0.4857000    
 C    1.643700      -4.594500     -0.5577000    
 C   -3.543200     -0.7443000      0.7481000    
 C   -3.574200      0.3363000      -1.412500    
 C    2.668000      -5.320000     -9.4899997E-02
 C   -4.765900     -0.1511000       1.062300    
 C   -4.796800      0.9297000      -1.098200    
 C   -5.392700      0.6860000      0.1391000    
 C    4.554300       3.050200      -2.276700    
 C    4.831900       3.418400       1.963000    
 H   0.9159000     -0.9600000      -1.842000    
 H    1.134900      -3.342600       1.628000    
 H   0.4023000      -1.786600       1.754900    
 H  -0.5435000     -2.7899999E-02  0.6764000    
 H  -0.5556000      0.7237000     -0.9029000    
 H    2.573400      -1.528100       2.651900    
 H    3.353600      -2.389000       1.319500    
 H    2.802600      -2.829400     -0.9701000    
 H    1.453700      -3.140900      -2.048900    
 H   -1.608800      -2.118400     -0.3407000    
 H   -1.593700      -1.331000      -1.903900    
 H    1.728700       1.442300      -1.822000    
 H    4.441800      0.1499000       2.125000    
 H   0.6669000      -5.066200     -0.6338000    
 H   -3.061400      -1.392600       1.474500    
 H   -3.116700      0.5335000      -2.377900    
 H    2.519900      -6.352500      0.2017000    
 H    3.663800      -4.900900     -2.3000001E-03
 H   -5.200100     -0.3631000       2.035900    
 H   -5.255700       1.576500      -1.841700    
 H    4.187600       2.370600      -3.052600    
 H    4.663000       4.048600      -2.709100    
 H    5.532500       2.716600      -1.916200    
 H    4.100900       4.122600       1.553500    
 H    4.447200       2.970500       2.884700    
 H    5.750600       3.963800       2.195800    


%chk=000045561-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000045561

0 1
O 3.702574 3.101415 -1.322925
O 5.197479 2.442617 1.118677
O -7.189021 0.795074 1.904052
O -7.423279 1.918941 -0.067445
N 0.894276 -2.330040 -0.173217
N -6.774325 1.130653 0.726012
C 0.876320 -0.950044 -0.734014
C 2.049941 -0.078238 -0.254063
C 1.152563 -2.326414 1.292262
C -0.484743 -0.250274 -0.437911
C 2.529822 -1.717183 1.660965
C 2.801537 -0.421729 0.904158
C 1.762040 -3.274363 -0.932044
C -1.675737 -1.011154 -1.081341
C 2.382795 1.096167 -0.971528
C 3.832821 0.448728 1.335510
C 3.428906 1.941734 -0.557970
C 4.142922 1.630670 0.636538
C -3.017516 -0.468959 -0.631469
C 1.498519 -4.713317 -0.537576
C -3.530059 -0.801857 0.653733
C -3.778136 0.402750 -1.456898
C 2.458185 -5.619632 -0.226032
C -4.756730 -0.285976 1.108433
C -5.008437 0.933209 -1.023151
C -5.482276 0.581022 0.259699
C 5.059528 3.139347 -1.918403
C 4.788180 3.811633 1.513759
H 0.947078 -1.052685 -1.837084
H 1.080501 -3.364097 1.661886
H 0.347338 -1.747066 1.780724
H -0.635781 -0.174150 0.655823
H -0.445655 0.788510 -0.816614
H 2.581932 -1.543104 2.753060
H 3.330088 -2.449775 1.429666
H 2.851970 -3.053187 -0.835585
H 1.507167 -3.148746 -2.004224
H -1.565333 -2.075824 -0.798029
H -1.589280 -0.950775 -2.183721
H 1.842854 1.368021 -1.886627
H 4.411946 0.222533 2.238305
H 0.437939 -5.006419 -0.533078
H -2.959665 -1.482637 1.296561
H -3.399475 0.665490 -2.451318
H 2.210086 -6.658665 0.017568
H 3.522029 -5.349664 -0.214423
H -5.163849 -0.538095 2.091182
H -5.603066 1.603986 -1.648931
H 5.175999 2.315689 -2.648282
H 5.125916 4.109405 -2.434180
H 5.837450 3.059771 -1.137760
H 4.309760 4.341165 0.670259
H 4.090237 3.765117 2.371097
H 5.717264 4.319721 1.813814


