%nprocshared=64 %mem=86GB %oldchk=Pyrr_Me-H2_DZ.chk %chk=me_benzopyrrolidine_hydride-geom.chk # opt=(readfc,maxstep=4) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm guess=tcheck pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 Pyrr_Me-H2 0 2 H 0.50116900 0.44834900 0.22377500 C 1.58022700 0.33760300 0.19651000 C 2.38768200 1.46006300 0.07229300 C 2.14405000 -0.93424300 0.28737500 C 3.78895900 1.37972100 0.03067200 H 1.92152300 2.43808400 0.00459000 C 3.52360900 -1.06562500 0.25437600 H 1.51600600 -1.81218700 0.38360000 C 4.29383800 0.08388400 0.12811200 H 3.98122400 -2.04771100 0.32125800 B 4.74934500 2.68826700 -0.19006400 H 5.90601800 2.42511200 0.26307300 C 4.21556700 3.98904900 0.63036800 H 3.24281200 4.33894700 0.25580500 H 4.09374000 3.80273600 1.70542000 H 4.90668800 4.83497900 0.52600200 C 4.89575800 2.97812200 -1.79551500 H 5.56732400 3.82354000 -1.99346300 H 5.27844600 2.12364700 -2.37216900 H 3.92139000 3.23357900 -2.23534700 N 5.75907800 -0.01962900 0.08993600 C 6.42958400 -0.64768300 1.26363800 C 6.35566600 -0.66598500 -1.12453800 C 7.87416600 -0.74346900 0.79919800 H 5.98236200 -1.62929900 1.43005500 H 6.26245500 -0.02087700 2.13866900 C 7.76033000 -1.12372500 -0.69143400 H 6.34639900 0.06644600 -1.92996000 H 5.71384600 -1.50053200 -1.40436200 H 8.36015300 0.22869900 0.91303000 H 8.44130900 -1.47094300 1.37882100 H 8.53904200 -0.64845000 -1.28686600 H 7.85480300 -2.20231800 -0.82379300