%chk=000046129.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046129

0 1
 O   -4.747300     -0.2916000      0.3986000    
 O    2.963300     -0.3690000      1.6700000E-02
 O    1.530200       1.334600      0.5404000    
 N    6.515400      0.6115000      9.6799999E-02
 N   0.7620000     -0.8097000     -3.9999999E-04
 C    5.351300     -0.2589000     -6.4499997E-02
 C   -1.455400      -1.787100     -0.1595000    
 C  -0.6434000     -0.6925000      9.5899999E-02
 C    4.066100      0.5088000      0.2011000    
 C   -3.396500     -0.4238000      0.2995000    
 C   -2.840000      -1.652200     -5.7000000E-02
 C   -1.183700      0.5346000      0.4509000    
 C   -5.297000      0.9931000      0.1105000    
 C   -2.568400      0.6697000      0.5533000    
 C   -6.707300      0.8145000     -0.4305000    
 C  -0.8866000      -3.114500     -0.5436000    
 C    7.749400     -0.1356000     -0.1428000    
 C    6.426900       1.756400     -0.8088000    
 C    1.714000      0.1670000      0.2185000    
 C   -7.352800       2.144700     -0.7750000    
 H    5.313200     -0.7061000      -1.067200    
 H    5.406200      -1.098900      0.6400000    
 H    3.931400       1.337400     -0.5007000    
 H    4.057400      0.8963000       1.227100    
 H   -3.495400      -2.497300     -0.2531000    
 H  -0.6142000       1.425500      0.6700000    
 H   -4.708600       1.521100     -0.6512000    
 H   -5.318700       1.587100       1.031600    
 H   -2.960500       1.635000      0.8603000    
 H   -6.682400      0.1723000      -1.319100    
 H   -7.319700      0.2832000      0.3079000    
 H    1.127400      -1.720600     -0.2620000    
 H  -0.3178000      -3.034600      -1.476000    
 H   -1.671900      -3.860600     -0.7081000    
 H  -0.2376000      -3.499600      0.2499000    
 H    8.625300      0.4984000      3.5000000E-02
 H    7.806300     -0.5241000      -1.166100    
 H    7.829800     -0.9796000      0.5515000    
 H    7.371300       2.314700     -0.8098000    
 H    6.218600       1.459900      -1.843400    
 H    5.676400       2.481400     -0.4792000    
 H   -7.419700       2.788600      0.1077000    
 H   -8.366100       1.986700      -1.157400    
 H   -6.779000       2.672800      -1.543300    


%chk=000046129-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046129

0 1
O -4.839427 -0.296316 -0.290404
O 3.029160 -0.315478 0.051072
O 1.597836 1.545238 0.287290
N 6.671235 0.544651 0.114737
N 0.804481 -0.660779 -0.099725
C 5.434457 -0.240602 -0.102341
C -1.404406 -1.669255 -0.381223
C -0.612285 -0.501292 -0.136292
C 4.193366 0.579955 0.273018
C -3.434654 -0.283505 -0.223879
C -2.805391 -1.536987 -0.420145
C -1.238985 0.751820 0.060378
C -5.542504 0.984794 -0.101797
C -2.645147 0.864828 0.017227
C -7.040968 0.700746 -0.231677
C -0.756247 -3.027145 -0.596755
C 7.859681 -0.309045 0.316888
C 6.901378 1.570264 -0.924237
C 1.764154 0.313736 0.097953
C -7.881465 1.986232 -0.070397
H 5.332268 -0.602327 -1.156199
H 5.468293 -1.134491 0.546569
H 4.068850 1.485036 -0.346756
H 4.228410 0.882446 1.334179
H -3.438247 -2.410920 -0.605765
H -0.620393 1.632636 0.245104
H -5.208839 1.711389 -0.872927
H -5.302523 1.399390 0.900395
H -3.100415 1.846852 0.173069
H -7.230538 0.240246 -1.219211
H -7.330314 -0.045427 0.531557
H 1.177004 -1.602077 -0.233915
H -0.079476 -3.030387 -1.474913
H -1.520917 -3.800259 -0.775357
H -0.166392 -3.351588 0.284327
H 8.728924 0.324207 0.570294
H 8.130863 -0.918691 -0.582576
H 7.684944 -1.000263 1.160214
H 7.790018 2.169267 -0.658017
H 7.068858 1.132282 -1.941512
H 6.041195 2.258149 -0.986229
H -7.720113 2.453109 0.919631
H -8.958988 1.763492 -0.163961
H -7.624841 2.735069 -0.843199


