%chk=000029317.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000029317 0 1 O 4.253200 -2.008500 -0.3017000 O -3.992700 1.647000 1.147600 O -5.317900 0.7801000 -0.6692000 N 0.6328000 -1.230500 -0.1763000 C 1.870000 -1.894100 0.2026000 C 3.038800 -1.331500 -0.6373000 C -0.5019000 -1.794700 0.5559000 C 2.074500 -1.689600 1.704900 C 3.287900 0.1458000 -0.4203000 C -1.791700 -1.132100 0.2020000 C -2.219900 -1.6200000E-02 0.9252000 C -2.564800 -1.638000 -0.8578000 C -3.418700 0.5616000 0.5609000 C 2.630000 1.065700 -1.217800 C 4.167600 0.5436000 0.5712000 C -4.175500 6.6399999E-02 -0.4764000 C -3.775100 -1.033900 -1.206600 C 2.859300 2.427000 -1.017700 C 4.396800 1.905000 0.7713000 C -5.195300 1.780500 0.3624000 C 3.742500 2.846600 -2.3200000E-02 H 1.809500 -2.973100 7.7000000E-03 H 2.866200 -1.519000 -1.705000 H 0.4796000 -1.345600 -1.178200 H -0.3954000 -1.687900 1.640400 H -0.5835000 -2.872400 0.3614000 H 3.100600 -1.938700 1.997900 H 1.880800 -0.6598000 2.026100 H 1.441900 -2.358300 2.298800 H -1.634800 0.3885000 1.744300 H -2.226400 -2.505600 -1.419200 H 1.944300 0.7507000 -1.998800 H 4.685700 -0.1635000 1.211600 H 4.110700 -2.957700 -0.4580000 H -4.374100 -1.420600 -2.023200 H 2.350800 3.160200 -1.636900 H 5.083000 2.232300 1.547000 H -5.199700 2.771000 -0.1070000 H -6.060800 1.703700 1.030500 H 3.920700 3.906500 0.1329000 %chk=000029317-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000029317 0 1 O 4.206352 -1.878594 -0.834677 O -3.529299 2.030719 -0.231871 O -5.467790 0.685518 -0.666666 N 0.557503 -1.384986 -0.162492 C 1.917777 -1.891297 0.124809 C 2.939942 -1.129971 -0.793211 C -0.563665 -1.994885 0.589149 C 2.281123 -1.771053 1.615801 C 3.263312 0.289663 -0.344239 C -1.888786 -1.333096 0.229792 C -1.968631 0.092258 0.190254 C -3.036525 -2.118809 -0.034949 C -3.210408 0.652370 -0.102993 C 2.324078 1.331229 -0.551993 C 4.493112 0.588197 0.291851 C -4.353385 -0.138089 -0.358178 C -4.298855 -1.532065 -0.335124 C 2.604502 2.646801 -0.119784 C 4.775115 1.905197 0.720501 C -5.005971 2.072918 -0.394212 C 3.831719 2.939090 0.519961 H 2.010763 -2.978194 -0.161064 H 2.496570 -1.096371 -1.816423 H 0.359241 -1.388953 -1.173905 H -0.361076 -1.850881 1.667343 H -0.649898 -3.098196 0.427916 H 3.360668 -1.962522 1.746638 H 2.059448 -0.754869 1.983902 H 1.731583 -2.503986 2.232673 H -1.079600 0.699645 0.377926 H -2.955822 -3.211375 -0.006349 H 1.369045 1.110397 -1.040591 H 5.224982 -0.213236 0.424240 H 4.007356 -2.822248 -1.061539 H -5.181873 -2.141166 -0.543760 H 1.868923 3.442090 -0.286411 H 5.732955 2.124407 1.206442 H -5.254539 2.709085 -1.257605 H -5.462876 2.425589 0.549982 H 4.051927 3.960568 0.850856