%chk=000046236.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046236

0 1
 O   -2.511500       1.412100     -0.6122000    
 N    3.366700     -0.6652000      0.4567000    
 C    3.024500      0.7407000      0.2439000    
 C    1.537100      0.9208000      1.3900000E-02
 C    4.805100     -0.8134000      0.6760000    
 C    2.937600      -1.474000     -0.6835000    
 C    3.521200       1.578300       1.424500    
 C    1.100900       1.442700      -1.189700    
 C   0.6532000      0.5590000       1.013800    
 C    5.595100     -0.3675000     -0.5427000    
 C    3.230300      -2.946900     -0.4529000    
 C  -0.2678000       1.608700      -1.401300    
 C  -0.7156000      0.7249000      0.8023000    
 C   -1.176100       1.249700     -0.4053000    
 C   -3.350200      0.3714000     -0.2498000    
 C   -3.003400     -0.9234000     -0.5907000    
 C   -4.513400      0.6541000      0.4431000    
 C   -3.848700      -1.971400     -0.2263000    
 C   -5.358700     -0.3940000      0.8075000    
 C   -5.026200      -1.706700      0.4728000    
 H    3.517300       1.136100     -0.6524000    
 H    5.147900     -0.2801000       1.568800    
 H    5.059400      -1.852200      0.9153000    
 H    1.847000      -1.427100     -0.7867000    
 H    3.336300      -1.144600      -1.649300    
 H    3.074700       2.580400       1.396500    
 H    4.604600       1.735300       1.406100    
 H    3.249000       1.139700       2.391900    
 H    1.795700       1.725200      -1.975000    
 H   0.9958000      0.1517000       1.960300    
 H    5.391800     -0.9485000      -1.445600    
 H    5.504500      0.6973000     -0.7699000    
 H    6.660300     -0.5270000     -0.3314000    
 H    4.289600      -3.190100     -0.5789000    
 H    2.905000      -3.275600      0.5402000    
 H    2.683300      -3.548600      -1.187900    
 H  -0.6207000       2.017300      -2.344200    
 H   -1.398400      0.4581000       1.604800    
 H   -2.104500      -1.153300      -1.155200    
 H   -4.773200       1.675500      0.7044000    
 H   -3.592900      -2.993000     -0.4916000    
 H   -6.275800     -0.1880000       1.351700    
 H   -5.685100      -2.522500      0.7553000    


%chk=000046236-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046236

0 1
O -2.616159 1.332097 -0.257895
N 3.590132 -0.617216 0.259316
C 3.134335 0.780487 -0.016510
C 1.603423 0.838280 -0.122015
C 4.985982 -0.753532 0.752453
C 3.259397 -1.528330 -0.871954
C 3.585375 1.776122 1.083655
C 0.976409 1.647005 -1.100151
C 0.788022 0.152992 0.813858
C 6.117320 -0.360510 -0.238767
C 3.440704 -3.020348 -0.537668
C -0.429218 1.772415 -1.151901
C -0.617004 0.267719 0.780104
C -1.218896 1.079717 -0.210705
C -3.558468 0.306476 0.001891
C -3.323667 -1.057847 -0.291941
C -4.810295 0.738678 0.495097
C -4.360171 -1.993271 -0.074816
C -5.836533 -0.207670 0.702973
C -5.616938 -1.577699 0.423597
H 3.547964 1.149898 -0.991695
H 5.084714 -0.155599 1.674764
H 5.127223 -1.804923 1.061885
H 2.198534 -1.353090 -1.125951
H 3.846246 -1.278811 -1.792391
H 3.109303 2.755928 0.905868
H 4.678964 1.928335 1.092144
H 3.266165 1.419629 2.079801
H 1.591420 2.182116 -1.834600
H 1.275823 -0.483555 1.560350
H 6.111070 -0.997826 -1.141626
H 6.025931 0.691925 -0.565161
H 7.103601 -0.477894 0.247857
H 4.501401 -3.302900 -0.411511
H 2.901814 -3.272434 0.393383
H 3.029767 -3.639812 -1.355923
H -0.923357 2.394579 -1.904079
H -1.236816 -0.253618 1.516734
H -2.358017 -1.380771 -0.692693
H -4.958300 1.802646 0.702905
H -4.183410 -3.049981 -0.304948
H -6.807425 0.126157 1.085564
H -6.414667 -2.309666 0.587999


