%nprocshared=64 %mem=86GB %oldchk=TMP_Me-H2_DZ.chk %chk=me_tetramethylbenzopiperidine_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 TMP_Me-H2 0 2 H 0.41865000 0.73047000 -0.10697000 C 1.47664100 0.49885400 -0.04037300 C 2.41850600 1.50852200 -0.16562400 C 1.88746100 -0.81445300 0.17143700 C 3.80118500 1.27544900 -0.08984200 H 2.07801200 2.52650600 -0.33023600 C 3.24190400 -1.09686600 0.25435800 H 1.16195400 -1.61353700 0.27137500 H 3.56173400 -2.11598800 0.41866300 B 4.84108600 2.53563000 -0.25101200 H 6.03138500 2.12445500 -0.15517000 C 4.16165400 -0.05934700 0.12364700 N 5.61743000 -0.31638900 0.20389700 C 6.14925400 -0.64744100 1.61909700 C 6.22264400 -1.04927900 -1.01724600 C 7.68086500 -0.55864000 1.55412800 C 7.74920600 -0.93333900 -0.89738100 C 8.29894300 -1.39603800 0.44399600 H 8.06876900 -0.85248400 2.53270700 H 7.96222200 0.49080000 1.40596800 H 8.18784100 -1.50226300 -1.72094000 H 8.03083000 0.11485100 -1.05368500 H 9.38490200 -1.27685600 0.45602400 H 8.10261600 -2.46124900 0.60148400 C 5.69591000 -2.00325400 2.15716300 H 6.05328000 -2.85139700 1.57765200 H 6.10584800 -2.10262000 3.16492400 H 4.61194300 -2.06167100 2.24440500 C 5.63277700 0.44654000 2.55573300 H 6.09694800 0.30483300 3.53421800 H 5.89518400 1.44025100 2.19048200 H 4.54979400 0.39932400 2.67683400 C 5.78539200 -2.50667200 -1.15189600 H 6.25857300 -2.90296000 -2.05334800 H 6.08966200 -3.13926600 -0.32122100 H 4.70857600 -2.59348500 -1.28970400 C 5.76910500 -0.28693000 -2.26398500 H 6.01977900 0.77250900 -2.19625600 H 6.28588200 -0.70930200 -3.12859300 H 4.69421400 -0.37636600 -2.42638300 C 4.59526100 3.63227400 0.93747500 H 5.31100800 4.46161500 0.86536600 H 3.59351900 4.07839800 0.85849900 H 4.67241000 3.22688800 1.95446100 C 4.67019500 3.23102900 -1.72162700 H 3.66740100 3.66705500 -1.83523000 H 5.38391200 4.05432900 -1.85570700 H 4.80578300 2.54588200 -2.56830400