%chk=000050687.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050687

0 1
 O   -4.346100      -2.298300      2.1199999E-02
 O   -5.817400     -0.9958000      -1.193500    
 O    2.136900      0.9873000     -0.1757000    
 O    3.592500       2.269000      -1.415600    
 N   -2.609000       1.720500      0.4863000    
 N    7.315400      -2.412600      0.9610000    
 C   -4.386000     -3.1000001E-03  0.4678000    
 C   -3.157000      0.5701000     -0.2467000    
 C   -5.453200       1.069300      0.6781000    
 C   -4.850300       2.290400       1.363800    
 C   -3.609100       2.788600      0.6222000    
 C   -1.407600       2.225900     -0.1777000    
 C   -4.948800      -1.130500     -0.3421000    
 C  -0.2118000       1.334000      0.1406000    
 C    1.060100       1.848000     -0.5201000    
 C   -4.792500      -3.464300     -0.6779000    
 C   -4.033100      -4.668700     -0.1637000    
 C    3.353800       1.314100     -0.6928000    
 C    4.388500      0.3404000     -0.2615000    
 C    5.709200      0.4932000     -0.6836000    
 C    4.039900     -0.7267000      0.5663000    
 C    6.681200     -0.4213000     -0.2780000    
 C    5.011800      -1.641100      0.9720000    
 C    6.332400      -1.488500      0.5497000    
 H   -4.098000     -0.3905000       1.454800    
 H   -2.415700     -0.2326000     -0.3257000    
 H   -3.419700      0.8534000      -1.275900    
 H   -5.885100       1.381400     -0.2817000    
 H   -6.280800      0.6729000       1.278500    
 H   -4.583600       2.034900       2.397300    
 H   -5.596700       3.091200       1.415600    
 H   -3.188700       3.624200       1.195100    
 H   -3.898100       3.179700     -0.3623000    
 H   -1.552600       2.322600      -1.261400    
 H   -1.169100       3.230400      0.1964000    
 H  -5.6000002E-02   1.276700       1.226000    
 H  -0.3700000      0.3019000     -0.1913000    
 H   0.9377000       1.861400      -1.609600    
 H    1.280700       2.863800     -0.1713000    
 H   -4.607000      -3.340100      -1.750600    
 H   -5.866100      -3.603300     -0.5081000    
 H   -4.350200      -5.580100     -0.6782000    
 H   -4.194300      -4.795400      0.9120000    
 H   -2.956000      -4.536200     -0.3101000    
 H    6.001200       1.317800      -1.328400    
 H    3.024400     -0.8836000      0.9187000    
 H    7.707000     -0.2915000     -0.6133000    
 H    4.728200      -2.468600       1.617400    
 H    8.272700      -2.303700      0.6535000    
 H    7.062600      -3.187700       1.559300    


%chk=000050687-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000050687

0 1
O -4.130881 -2.218663 0.026011
O -6.146154 -1.333179 -0.733851
O 2.072401 0.947142 -0.023376
O 3.579714 2.286342 -1.199911
N -2.773875 1.842916 0.440858
N 7.318497 -2.668365 0.777885
C -4.552279 0.095212 0.529943
C -3.292424 0.619305 -0.216392
C -5.645091 1.182962 0.579916
C -5.067660 2.475827 1.193691
C -3.796220 2.923414 0.445351
C -1.487715 2.301019 -0.143652
C -5.059822 -1.182467 -0.127497
C -0.304425 1.364905 0.186058
C 1.012408 1.940744 -0.338645
C -4.501836 -3.533410 -0.583165
C -3.360200 -4.497726 -0.277894
C 3.352908 1.246278 -0.525587
C 4.349068 0.213485 -0.168404
C 5.685955 0.372265 -0.625854
C 4.024714 -0.929388 0.613010
C 6.671339 -0.575525 -0.318053
C 5.003218 -1.883705 0.928275
C 6.346070 -1.723992 0.467456
H -4.225251 -0.158576 1.557439
H -2.517092 -0.163258 -0.201177
H -3.562665 0.817434 -1.288579
H -6.011236 1.375802 -0.446973
H -6.514416 0.826346 1.161487
H -4.811551 2.305453 2.257271
H -5.819854 3.286577 1.155243
H -3.357354 3.810473 0.938990
H -4.072491 3.223774 -0.600813
H -1.563388 2.430671 -1.255944
H -1.275760 3.303165 0.278287
H -0.249781 1.228370 1.281056
H -0.451487 0.366401 -0.264546
H 0.992936 2.105974 -1.432578
H 1.272717 2.901245 0.145274
H -4.654433 -3.384279 -1.667600
H -5.462298 -3.859923 -0.144556
H -3.584680 -5.491775 -0.706131
H -3.221683 -4.611380 0.810890
H -2.412169 -4.138080 -0.713295
H 5.927534 1.255723 -1.226519
H 2.997693 -1.054417 0.967625
H 7.697887 -0.438943 -0.679100
H 4.739974 -2.760064 1.533088
H 8.275094 -2.557834 0.453672
H 7.092643 -3.485374 1.338117


