%chk=000029271.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000029271 0 1 O 2.059700 -0.4329000 -1.811200 O -2.870300 1.828700 -0.1509000 O -3.712500 -0.7506000 0.4501000 N 2.302400 0.5276000 1.771300 C 1.733800 0.2754000 -0.6121000 C 2.680800 -0.1582000 0.5294000 C 0.2721000 3.5000001E-03 -0.3277000 C 4.145400 0.1719000 0.2352000 C -0.6302000 1.051600 -0.3713000 C -0.1289000 -1.287100 -2.9999999E-02 C -1.977100 0.8011000 -0.1086000 C -1.475600 -1.537600 0.2326000 C -2.399700 -0.4935000 0.1932000 H 1.888300 1.341100 -0.8254000 H 2.621300 -1.240700 0.6910000 H 4.790800 -0.1278000 1.068600 H 4.491800 -0.3602000 -0.6570000 H 4.289600 1.244600 6.4000003E-02 H -0.2991000 2.059500 -0.6065000 H 0.5748000 -2.113600 -5.5999998E-03 H 1.354800 0.2705000 2.042100 H 2.293500 1.535900 1.621000 H -1.798900 -2.548600 0.4647000 H 1.406300 -0.1940000 -2.491000 H -2.399200 2.649500 -0.3751000 H -4.207300 8.4200002E-02 0.3791000 %chk=000029271-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000029271 0 1 O 2.292923 -0.748457 -1.709141 O -2.938701 1.812255 0.164014 O -3.804999 -0.733529 0.404748 N 2.276331 0.793935 1.729562 C 1.780462 0.188287 -0.686280 C 2.675355 -0.037122 0.582768 C 0.300314 -0.048744 -0.416278 C 4.157153 0.219056 0.254560 C -0.592436 1.045085 -0.272243 C -0.203429 -1.368796 -0.280126 C -1.951819 0.810191 0.002552 C -1.569122 -1.600682 -0.006157 C -2.451139 -0.512284 0.137904 H 1.930190 1.240272 -1.025098 H 2.551414 -1.100785 0.865726 H 4.781652 -0.025826 1.130645 H 4.473640 -0.390197 -0.606647 H 4.323372 1.285979 0.001393 H -0.220308 2.072275 -0.386515 H 0.481961 -2.214873 -0.394205 H 1.308686 0.675155 2.042276 H 2.563217 1.775036 1.667858 H -1.967898 -2.614044 0.098701 H 1.643678 -0.785675 -2.456786 H -2.567602 2.719926 0.055542 H -4.266293 0.143860 0.471125