%chk=000053459.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000053459

0 1
 O    6.100600     -0.5325000      -1.405000    
 O    6.340300       1.437400     -3.7599999E-02
 N   0.5319000     -0.8810000      0.6772000    
 N   -3.243500      0.8722000     -6.0999999E-03
 N   -5.546400       1.319900      4.2399999E-02
 N   -4.723900     -0.8754000     -0.5159000    
 C   -2.116800     -1.1800000E-02 -0.2060000    
 C  -0.8575000      0.8098000     -0.4775000    
 C   -1.917100     -0.8924000       1.027100    
 C   0.3818000     -8.4600002E-02 -0.5488000    
 C  -0.6440000      -1.732300      0.9057000    
 C    1.747000      -1.693000      0.6142000    
 C    2.969000     -0.8282000      0.4652000    
 C   -2.979600       2.263100      0.3567000    
 C   -4.558000      0.4207000     -0.1667000    
 C    3.943800      -1.180200     -0.4624000    
 C    3.099000      0.3141000       1.264200    
 C    5.046100     -0.3563000     -0.5629000    
 C    4.225300       1.131500       1.142400    
 C    5.183100      0.7685000      0.2181000    
 C    6.916200      0.6079000      -1.067200    
 C   -6.003700      -1.277300     -0.6616000    
 C   -6.800800      0.8506000     -0.1204000    
 C   -7.092700     -0.4507000     -0.4753000    
 H   -2.281700     -0.6501000      -1.084900    
 H  -0.6485000       1.544500      0.3081000    
 H  -0.9559000       1.359700      -1.421900    
 H   -2.772000      -1.562100       1.174800    
 H   -1.855800     -0.2698000       1.930300    
 H   0.3055000     -0.7394000      -1.427700    
 H    1.232500      0.5818000     -0.7247000    
 H  -0.5178000      -2.296000       1.838100    
 H  -0.7620000      -2.464100      9.5700003E-02
 H    1.684300      -2.417000     -0.2092000    
 H    1.865500      -2.269500       1.540900    
 H   -3.879700       2.816200      0.6465000    
 H   -2.540800       2.814600     -0.4815000    
 H   -2.325700       2.323300       1.233500    
 H    3.851800      -2.063500      -1.084400    
 H    2.343300      0.5785000       1.999300    
 H    4.338800       2.016500       1.758100    
 H    7.060000       1.215700      -1.968000    
 H    7.894000      0.2507000     -0.7240000    
 H   -6.133700      -2.317200     -0.9416000    
 H   -7.591600       1.573700      4.7800001E-02
 H   -8.108900     -0.7999000     -0.5989000    


%chk=000053459-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000053459

0 1
O 6.403211 -0.662346 -1.399361
O 6.595572 1.429082 -0.236616
N 0.545908 -0.823330 0.590249
N -3.416432 0.872751 0.250543
N -5.742717 1.286472 0.065167
N -4.760509 -0.827230 -0.704536
C -2.225414 0.000141 0.067949
C -1.021090 0.760991 -0.529925
C -1.809942 -0.693909 1.390384
C 0.173704 -0.198205 -0.703718
C -0.583499 -1.599546 1.158290
C 1.793127 -1.617299 0.497582
C 3.038680 -0.753771 0.304810
C -3.253081 2.176693 0.914941
C -4.668036 0.435121 -0.137569
C 4.100060 -1.221778 -0.523336
C 3.160883 0.483132 0.986491
C 5.242903 -0.424516 -0.614510
C 4.325210 1.290357 0.875999
C 5.356360 0.803847 0.068588
C 7.352148 0.418899 -1.022085
C -5.996965 -1.227774 -1.094885
C -6.958662 0.834683 -0.334634
C -7.155469 -0.431321 -0.936034
H -2.540771 -0.785754 -0.641454
H -0.709548 1.587634 0.136115
H -1.295040 1.194684 -1.510546
H -2.653554 -1.299232 1.770598
H -1.552881 0.063775 2.155414
H -0.085131 -0.981666 -1.464547
H 1.048311 0.356342 -1.087351
H -0.257274 -2.044803 2.117101
H -0.878982 -2.444664 0.481468
H 1.745982 -2.380136 -0.321927
H 1.887112 -2.184319 1.446080
H -4.251235 2.572369 1.150057
H -2.733593 2.900035 0.258683
H -2.667294 2.063101 1.845472
H 4.022740 -2.166487 -1.070317
H 2.316828 0.814810 1.599524
H 4.413370 2.247357 1.396788
H 7.738206 0.892494 -1.938122
H 8.150680 -0.008794 -0.386347
H -6.051689 -2.226039 -1.545734
H -7.798503 1.518904 -0.163961
H -8.141981 -0.774155 -1.254680


