%chk=000055530.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000055530 0 1 O -0.4380000 2.687100 0.6582000 N 2.584600 -1.147400 0.2769000 N 1.582700 2.218500 -0.3746000 N -1.716700 2.159900 0.7918000 C 2.222900 -2.065300 1.356500 C 3.324200 -1.964700 -0.6846000 C 3.359000 -9.8999999E-03 0.7508000 C 1.788300 -3.316600 0.6081000 C 2.514700 -3.252200 -0.7319000 C 3.712300 0.9641000 -0.3893000 C 2.492200 1.450000 -1.191400 C 4.515200 2.145900 0.1664000 C 0.2889000 1.863700 -0.1265000 C -0.4538000 0.7990000 -0.5273000 C -1.702100 1.032400 7.5099997E-02 C -2.875700 0.2061000 -1.8600000E-02 C -2.744700 -1.171100 -0.1883000 C -4.141400 0.7846000 5.9999999E-02 C -3.882900 -1.972200 -0.2795000 C -5.279500 -1.6600000E-02 -3.0999999E-02 C -5.150300 -1.395100 -0.2008000 H 1.416200 -1.669500 1.981500 H 3.081900 -2.297800 1.998900 H 4.343000 -2.181700 -0.3385000 H 3.380200 -1.514000 -1.680100 H 4.283500 -0.3422000 1.242200 H 2.778300 0.5256000 1.512900 H 0.7044000 -3.313500 0.4422000 H 2.040700 -4.225500 1.163500 H 3.157200 -4.124900 -0.8869000 H 1.783200 -3.223400 -1.548200 H 4.379600 0.4547000 -1.096900 H 2.841700 2.099500 -2.003900 H 2.000100 0.6079000 -1.689000 H 3.967100 2.683200 0.9470000 H 4.766300 2.856700 -0.6279000 H 5.455500 1.795400 0.6062000 H 1.936800 3.091700 5.9000002E-03 H -0.1512000 -2.1800000E-02 -1.161400 H -1.770900 -1.651600 -0.2425000 H -4.274400 1.856600 0.1835000 H -3.782700 -3.045900 -0.4094000 H -6.266600 0.4326000 2.8300000E-02 H -6.036500 -2.018900 -0.2715000 %chk=000055530-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000055530 0 1 O -0.474581 3.096352 -0.122423 N 2.446202 -1.153773 0.081358 N 1.714007 2.468403 -0.724905 N -1.807539 2.478414 0.099013 C 1.662357 -1.999715 1.025527 C 3.393466 -2.099227 -0.573234 C 3.071117 0.018953 0.731332 C 1.364553 -3.280726 0.210510 C 2.550727 -3.383285 -0.807753 C 3.744357 0.997662 -0.260742 C 2.731970 1.568393 -1.292463 C 4.478016 2.119829 0.506999 C 0.425228 2.076587 -0.466207 C -0.233170 0.849031 -0.483501 C -1.595839 1.149984 -0.135678 C -2.722702 0.200903 -0.004591 C -2.550004 -1.173829 -0.317597 C -3.998265 0.649486 0.436876 C -3.625076 -2.079677 -0.191129 C -5.070411 -0.256487 0.560435 C -4.889823 -1.625876 0.248586 H 0.754166 -1.466315 1.358424 H 2.263090 -2.252197 1.936187 H 4.263960 -2.321080 0.096616 H 3.793061 -1.678561 -1.512716 H 3.837022 -0.302688 1.485464 H 2.280798 0.562287 1.285186 H 0.404694 -3.181324 -0.326544 H 1.289997 -4.167343 0.863373 H 3.159663 -4.289888 -0.647980 H 2.169645 -3.417770 -1.842597 H 4.497806 0.436599 -0.853378 H 3.288596 2.124745 -2.072040 H 2.211989 0.727082 -1.783758 H 3.774065 2.689935 1.141646 H 4.966480 2.829052 -0.187896 H 5.261637 1.704520 1.166475 H 1.929311 3.458811 -0.612706 H 0.229631 -0.115347 -0.675978 H -1.576730 -1.534298 -0.669131 H -4.129719 1.709192 0.677936 H -3.477642 -3.137229 -0.437769 H -6.048133 0.102665 0.900714 H -5.724678 -2.328850 0.345960