%chk=000046882.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046882

2 1
 O    2.624500      0.9879000      0.8434000    
 O   -2.620600      0.9722000     -0.8503000    
 N    5.737300     -0.8546000     -7.4199997E-02
 N   -5.717800     -0.8396000      6.2199999E-02
 C    4.707900     -0.2042000      0.8389000    
 C   -4.709300     -0.2193000     -0.8335000    
 C    6.256800      0.1749000      -1.067500    
 C    6.894800      -1.382200      0.7615000    
 C    5.090200      -2.006600     -0.8292000    
 C   -6.264700      0.1889000       1.061400    
 C   -6.898000      -1.393000     -0.7478000    
 C   -5.100300      -1.997300      0.8584000    
 C    3.572200      0.3472000     -3.9999999E-04
 C   -3.575900      0.3424000      2.0999999E-03
 C    1.320400      0.9847000      0.4222000    
 C   -1.325300      0.9764000     -0.4324000    
 C    1.036900      0.9746000     -0.9387000    
 C  -0.2903000      0.9705000      -1.367400    
 C   0.2944000      0.9907000       1.360100    
 C   -1.033000      0.9865000      0.9314000    
 H    4.351500     -0.9565000       1.553000    
 H    5.204400      0.5912000       1.407800    
 H   -4.344500     -0.9759000      -1.539000    
 H   -5.194000      0.5715000      -1.419300    
 H    6.540800       1.079700     -0.5221000    
 H    7.135500     -0.2501000      -1.563800    
 H    5.500600      0.3848000      -1.827900    
 H    6.501400      -2.117500       1.469800    
 H    7.625500      -1.848800      9.4200000E-02
 H    7.347900     -0.5406000       1.293700    
 H    4.557900      -2.641800     -0.1151000    
 H    4.419700      -1.625200      -1.603200    
 H    5.886600      -2.580500      -1.314600    
 H   -5.511600      0.4122000       1.820900    
 H   -6.558400       1.086200      0.5091000    
 H   -7.137700     -0.2502000       1.555300    
 H   -7.618800      -1.843700     -5.9400000E-02
 H   -7.355000     -0.5619000      -1.292900    
 H   -6.510000      -2.142800      -1.443400    
 H   -4.573600      -2.655100      0.1610000    
 H   -4.429200      -1.608400       1.627800    
 H   -5.913500      -2.542900       1.348000    
 H    3.914300       1.103800     -0.7109000    
 H    3.086100     -0.4743000     -0.5345000    
 H   -3.917300       1.111100      0.6999000    
 H   -3.089400     -0.4705000      0.5493000    
 H    1.810400       1.000400      -1.700000    
 H  -0.5126000      0.9690000      -2.431100    
 H   0.5185000       1.004700       2.422900    
 H   -1.806200       1.021300       1.693200    


%chk=000046882-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046882

2 1
O 2.718172 -0.317421 0.760423
O -2.721113 -0.323514 -0.754671
N 6.379869 -0.313663 -0.142635
N -6.382142 -0.311728 0.147214
C 5.038606 -0.312212 0.621221
C -5.041863 -0.319804 -0.615539
C 6.516949 0.933323 -1.019122
C 7.504865 -0.306551 0.901079
C 6.520251 -1.569527 -1.005960
C -6.521527 0.949393 1.003708
C -7.507533 -0.322917 -0.896548
C -6.521295 -1.553608 1.031197
C 3.768846 -0.320097 -0.251334
C -3.771978 -0.319477 0.257128
C 1.367468 -0.318288 0.323574
C -1.370799 -0.320909 -0.318002
C 0.965853 -0.323588 -1.033711
C -0.408256 -0.324803 -1.350058
C 0.405065 -0.313641 1.355672
C -0.969031 -0.315021 1.039271
H 5.036130 -1.203273 1.271532
H 5.031715 0.585829 1.261865
H -5.039008 -1.217315 -1.257003
H -5.032977 0.571256 -1.265960
H 6.365092 1.828113 -0.396388
H 7.527280 0.950146 -1.455454
H 5.770622 0.903812 -1.825673
H 7.415950 -1.203174 1.533132
H 8.475391 -0.310258 0.382127
H 7.416149 0.598693 1.520732
H 6.371100 -2.458004 -0.373610
H 5.773438 -1.550073 -1.812326
H 7.530550 -1.588440 -1.442334
H -5.772670 0.936123 1.808382
H -6.374595 1.834225 0.365791
H -7.530647 0.969463 1.442550
H -8.477783 -0.314048 -0.377306
H -7.416683 0.569486 -1.534321
H -7.420334 -1.232237 -1.510409
H -6.368743 -2.452073 0.413923
H -5.776090 -1.518507 1.838497
H -7.532466 -1.567245 1.465577
H 3.694042 0.580274 -0.894529
H 3.697774 -1.228484 -0.883789
H -3.697915 0.585923 0.893409
H -3.699799 -1.222870 0.896426
H 1.690994 -0.326499 -1.853287
H -0.741151 -0.328257 -2.391864
H 0.737922 -0.308386 2.397472
H -1.694196 -0.310849 1.858829


