%chk=000046894.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046894

2 1
 O  -6.1099999E-02  8.8500001E-02 -7.3000002E-03
 N   -4.885800     -0.1288000     -0.3360000    
 N    4.808700     -5.1100001E-02 -6.1999999E-02
 C   -3.763700      0.4885000      0.4108000    
 C    3.601600      0.6182000      0.5793000    
 C   -4.832200      -1.660000     -0.2353000    
 C   -6.237400      0.3379000      0.2236000    
 C    6.084800      0.5403000      0.5195000    
 C    4.768700      -1.546300      0.2188000    
 C   -2.449300     -2.3900000E-02 -0.1525000    
 C    2.333100      4.5600001E-02 -2.9600000E-02
 C   -4.829000      0.2526000      -1.822200    
 C    4.779900      0.1837000      -1.565400    
 C   -1.258900      0.6141000      0.5490000    
 C    1.090200      0.6482000      0.6092000    
 C   -4.886800      -2.065900       1.221300    
 C   -6.352300       1.837800      6.2100001E-02
 C    6.118900       2.026400      0.2372000    
 C    5.970800      -2.205800     -0.4210000    
 H   -3.789700       1.572300      0.2559000    
 H   -3.870300      0.3128000       1.485400    
 H    3.652700      0.4426000       1.660000    
 H    3.628200       1.692500      0.3806000    
 H   -5.709200      -2.047600     -0.7684000    
 H   -3.949100      -2.044300     -0.7521000    
 H   -7.034900     -0.1873000     -0.3132000    
 H   -6.287900      0.1036000       1.289400    
 H    6.952000      8.1200004E-02  3.8699999E-02
 H    6.104400      0.3319000       1.594800    
 H    3.878000      -1.987900     -0.2308000    
 H    4.752500      -1.696200       1.303800    
 H   -2.329100      -1.104000     -2.6600000E-02
 H   -2.340100      0.1773000      -1.223100    
 H    2.237700      -1.033800      0.1093000    
 H    2.269900      0.2250000      -1.108200    
 H   -4.086600     -0.3733000      -2.326100    
 H   -4.554800       1.306400      -1.922600    
 H   -5.808000      5.6299999E-02  -2.271000    
 H    4.396400       1.187500      -1.773500    
 H    5.792000      9.2100002E-02  -1.971900    
 H    4.128800     -0.5576000      -2.039800    
 H   -1.279900       1.701700      0.4116000    
 H   -1.292200      0.3926000       1.622300    
 H    1.075000      0.4287000       1.683500    
 H    1.086600       1.735800      0.4708000    
 H   -5.814500      -1.795600       1.729300    
 H   -4.033900      -1.722900       1.811200    
 H   -4.846500      -3.161700       1.265900    
 H   -6.294600       2.178500     -0.9742000    
 H   -5.633000       2.396300      0.6663000    
 H   -7.341100       2.147700      0.4226000    
 H    5.396200       2.592900      0.8304000    
 H    6.009200       2.291100     -0.8167000    
 H    7.100900       2.410100      0.5413000    
 H    6.911200      -1.963200      8.0799997E-02
 H    6.073500      -2.018100      -1.492200    
 H    5.862400      -3.292700     -0.3164000    


%chk=000046894-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046894

2 1
O -0.060249 0.094398 0.032853
N -5.051636 -0.130987 -0.348603
N 4.955014 -0.047601 -0.154541
C -3.809110 0.487122 0.332879
C 3.667238 0.536638 0.479438
C -5.085074 -1.681253 -0.193987
C -6.339742 0.461377 0.302512
C 6.190627 0.607031 0.536550
C 4.994744 -1.584258 0.102180
C -2.451764 -0.060819 -0.145399
C 2.338317 -0.037066 -0.048078
C -5.049664 0.175469 -1.845217
C 4.985832 0.234959 -1.654329
C -1.298959 0.695079 0.543675
C 1.150673 0.714916 0.584604
C -5.086461 -2.209502 1.244022
C -6.570039 1.959666 0.075718
C 6.291422 2.131655 0.413984
C 6.247079 -2.310090 -0.403019
H -3.872202 1.572417 0.144962
H -3.938497 0.323266 1.416380
H 3.763651 0.367142 1.567422
H 3.707000 1.623368 0.296614
H -5.992430 -2.007284 -0.732294
H -4.211656 -2.061589 -0.748787
H -7.176056 -0.126663 -0.114763
H -6.266068 0.239922 1.379384
H 7.072731 0.133058 0.078579
H 6.141197 0.295015 1.594892
H 4.098382 -1.994780 -0.389909
H 4.881046 -1.707183 1.193981
H -2.337507 -1.133314 0.091737
H -2.323625 0.058913 -1.236034
H 2.221833 -1.106582 0.197811
H 2.255866 0.069193 -1.144619
H -4.263732 -0.414520 -2.337860
H -4.865658 1.246990 -2.006105
H -6.028967 -0.100438 -2.265602
H 4.724911 1.287907 -1.833342
H 5.995662 0.036949 -2.040639
H 4.264040 -0.418263 -2.165508
H -1.329397 1.779775 0.298685
H -1.351233 0.585138 1.649482
H 1.160827 0.618600 1.692875
H 1.178460 1.796957 0.327591
H -5.982784 -1.920895 1.816341
H -4.186564 -1.920800 1.813421
H -5.089052 -3.312662 1.190383
H -6.698966 2.224212 -0.986267
H -5.784990 2.596054 0.517034
H -7.513043 2.226685 0.584955
H 5.489528 2.672648 0.942005
H 6.337963 2.477244 -0.632112
H 7.241278 2.436132 0.888233
H 7.167992 -2.025023 0.130116
H 6.405615 -2.194509 -1.488208
H 6.098599 -3.389119 -0.219475


