%chk=000068677.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000068677 0 1 O 2.621500 3.610700 0.6720000 O 1.483600 2.057000 1.875600 N 1.375700 -0.6202000 -0.1797000 N 0.5103000 -1.631700 5.2999998E-03 C 0.7778000 0.5975000 -0.3218000 C -0.5706000 0.3645000 -0.2229000 C -0.6782000 -1.022700 -2.2100000E-02 C 1.539600 1.847000 -0.5352000 C -1.571500 1.389900 -0.3184000 C 2.746200 -0.8788000 -0.2105000 C -1.886300 -1.790500 0.1454000 C -1.999400 2.056600 0.8296000 C -2.115900 1.719000 -1.559700 C 3.477600 -0.8378000 0.9694000 C 3.361100 -1.173900 -1.420300 C -2.525800 -2.327900 -0.9685000 C -2.407600 -1.990500 1.420900 C 1.876000 2.484300 0.7970000 C -2.971500 3.052600 0.7363000 C -3.088000 2.714900 -1.653100 C 4.847900 -1.096600 0.9390000 C 4.731400 -1.432700 -1.450600 C -3.695000 -3.070900 -0.8056000 C -3.576900 -2.733500 1.583600 C -3.515900 3.381800 -0.5051000 C 5.474800 -1.394200 -0.2710000 C -4.220600 -3.273800 0.4704000 H 0.9448000 2.564900 -1.110500 H 2.469200 1.673800 -1.085800 H -1.586700 1.811300 1.805300 H -1.793900 1.208500 -2.464400 H 3.001000 -0.6087000 1.919000 H 2.792800 -1.206900 -2.346300 H -2.129000 -2.178100 -1.969700 H -1.917900 -1.575200 2.298400 H -3.304900 3.571600 1.630100 H -3.512000 2.971000 -2.619600 H 5.426700 -1.066700 1.857500 H 5.219700 -1.664200 -2.392700 H -4.196500 -3.491300 -1.672400 H -3.986300 -2.891200 2.577200 H -4.272800 4.157100 -0.5778000 H 6.541700 -1.595600 -0.2946000 H -5.131100 -3.852200 0.5971000 H 2.812200 4.021700 1.542000 %chk=000068677-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000068677 0 1 O 2.468585 3.916007 0.871617 O 1.850375 2.173249 2.273308 N 1.426973 -0.570995 -0.219272 N 0.497466 -1.607523 -0.298508 C 0.811995 0.675234 -0.084972 C -0.577267 0.435510 -0.062194 C -0.725992 -0.996733 -0.193805 C 1.534770 1.987138 -0.196080 C -1.617297 1.490740 -0.003746 C 2.821924 -0.892298 -0.308415 C -1.940980 -1.841243 -0.187119 C -1.584559 2.480504 1.017458 C -2.652192 1.554649 -0.977865 C 3.762438 -0.256923 0.538019 C 3.238637 -1.882197 -1.231070 C -1.915450 -3.109997 -0.830976 C -3.129222 -1.441020 0.482139 C 1.939843 2.642088 1.119287 C -2.554512 3.506783 1.060314 C -3.622351 2.578444 -0.932423 C 5.130782 -0.587659 0.426376 C 4.606232 -2.212768 -1.323758 C -3.049785 -3.946830 -0.817931 C -4.264592 -2.279859 0.491579 C -3.576955 3.561199 0.085372 C 5.559305 -1.561005 -0.504869 C -4.233214 -3.534424 -0.159908 H 0.889233 2.711449 -0.726304 H 2.452412 1.888500 -0.806625 H -0.816201 2.419406 1.796960 H -2.688282 0.798915 -1.770048 H 3.423826 0.441590 1.309118 H 2.488061 -2.380966 -1.850061 H -0.995057 -3.427299 -1.331458 H -3.162473 -0.481968 1.007579 H -2.517642 4.255563 1.859637 H -4.411315 2.611992 -1.692204 H 5.857101 -0.100509 1.085937 H 4.929042 -2.978288 -2.037663 H -3.012732 -4.920360 -1.319934 H -5.171067 -1.956020 1.015269 H -4.331077 4.355449 0.118960 H 6.620777 -1.819342 -0.582794 H -5.116002 -4.183656 -0.151232 H 2.733742 4.335374 1.735106