%chk=000045732.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045732

2 1
 O   0.6664000     -0.3510000     -0.5432000    
 N   -2.994100     -0.3281000     -2.5300000E-02
 N    4.255500      0.1099000      0.3693000    
 C   -1.716700     -0.5479000     -0.7491000    
 C   -3.124400       1.135500      0.4177000    
 C   -3.070400      -1.214200       1.225400    
 C   -4.193200     -0.6639000     -0.9225000    
 C  -0.5584000     -0.1771000      0.1561000    
 C   -2.642700       2.040300     -0.7052000    
 C    3.062900     -0.2153000     -0.5184000    
 C   -4.365800     -0.9347000       1.955900    
 C   -4.130900      -2.124900      -1.311100    
 C    1.783300     -1.4200000E-02  0.2692000    
 C    5.479400      0.3652000     -0.4985000    
 C    3.950400       1.352100       1.194100    
 C    4.529400      -1.062600       1.300200    
 C   -2.708400       3.503600     -0.2988000    
 C    5.777800     -0.8727000      -1.315800    
 H   -1.608300      -1.615600     -0.9695000    
 H   -1.708400     -4.4900000E-02  -1.722200    
 H   -2.542800       1.285900       1.334300    
 H   -4.177700       1.349200      0.6306000    
 H   -2.263000     -0.9303000       1.905700    
 H   -2.928600      -2.264600      0.9605000    
 H   -4.110000     -5.2999999E-02  -1.827600    
 H   -5.131600     -0.3933000     -0.4323000    
 H  -0.5048000     -0.8481000       1.017900    
 H  -0.5899000      0.8477000      0.5313000    
 H   -1.606400       1.884900      -1.009500    
 H   -3.261300       1.917800      -1.600600    
 H    3.136000      -1.247400     -0.8785000    
 H    3.078200      0.4572000      -1.384800    
 H   -4.367600      -1.533000       2.876200    
 H   -5.258400      -1.251700       1.412100    
 H   -4.487500      9.8499998E-02   2.288300    
 H   -4.967000      -2.326400      -1.993100    
 H   -4.273800      -2.813800     -0.4758000    
 H   -3.234900      -2.405400      -1.868200    
 H    1.642500       1.032100      0.5554000    
 H    1.763900     -0.6424000       1.165900    
 H    5.264300       1.226400      -1.141000    
 H    6.318800      0.6136000      0.1608000    
 H    3.610300       2.149100      0.5256000    
 H    3.224800       1.125800       1.980500    
 H    4.882000       1.663900       1.679000    
 H    4.511900      -2.001400      0.7409000    
 H    5.502100     -0.9080000       1.777300    
 H    3.753400      -1.094700       2.070600    
 H   -3.731300       3.792700     -3.6699999E-02
 H   -2.063600       3.700500      0.5638000    
 H   -2.377300       4.143900      -1.122900    
 H    6.050800      -1.739800     -0.7092000    
 H    4.973400      -1.151100      -2.001100    
 H    6.650100     -0.6662000      -1.947800    


%chk=000045732-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000045732

2 1
O 0.760187 -0.180005 -0.019371
N -3.031306 -0.274810 0.032861
N 4.518460 0.056567 0.362045
C -1.553165 -0.463779 -0.346193
C -3.362174 1.217379 0.331565
C -3.342221 -1.124568 1.301701
C -3.907240 -0.740200 -1.173020
C -0.518458 0.044905 0.676709
C -2.959700 2.240925 -0.745205
C 3.097942 -0.036198 -0.223734
C -4.813958 -1.167669 1.727829
C -3.822296 -2.229859 -1.522505
C 1.945438 0.153123 0.783257
C 5.554559 0.033914 -0.815183
C 4.711588 1.380032 1.106574
C 4.800414 -1.102741 1.319126
C -3.399676 3.655472 -0.291625
C 5.522934 -1.214388 -1.699381
H -1.392371 -1.541137 -0.507884
H -1.384969 0.053894 -1.304064
H -2.877207 1.458234 1.294617
H -4.452632 1.256259 0.490118
H -2.728074 -0.693697 2.110892
H -2.966379 -2.138846 1.086336
H -3.588259 -0.123345 -2.028622
H -4.940865 -0.456174 -0.917424
H -0.540746 -0.530047 1.624317
H -0.640253 1.123791 0.902430
H -1.866187 2.240836 -0.912763
H -3.442263 2.014862 -1.713287
H 2.995820 -1.030314 -0.686229
H 3.024161 0.726455 -1.017192
H -4.879208 -1.801426 2.630124
H -5.472591 -1.625046 0.971862
H -5.216509 -0.180458 2.006547
H -4.497413 -2.404743 -2.379008
H -4.166982 -2.889254 -0.709079
H -2.817540 -2.548962 -1.845984
H 1.877417 1.196448 1.152689
H 2.024467 -0.534252 1.651017
H 5.349741 0.944960 -1.404295
H 6.540582 0.148024 -0.332313
H 4.464220 2.214133 0.432082
H 4.066909 1.407399 1.997214
H 5.763469 1.459527 1.420764
H 4.572123 -2.055661 0.821570
H 5.863593 -1.076840 1.602944
H 4.182234 -0.994413 2.222237
H -4.495039 3.717849 -0.165066
H -2.927388 3.944739 0.664798
H -3.111237 4.404243 -1.047591
H 5.744616 -2.143846 -1.149665
H 4.580133 -1.333342 -2.257873
H 6.321699 -1.099848 -2.453765


