%nprocshared=28 %mem=115GB %chk=TS-A-B-Br_t_optossts_solv_bbt #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) TS-A-B-Br opt in solv - sp bb t 0 3 Ni -2.92021800 1.12417700 0.02626100 Fe -1.33899500 3.94748900 -2.44566800 P -1.54583700 2.67706900 0.74700200 P -2.55312000 0.79047100 -2.10685800 C -0.70147800 3.74797400 -0.48563800 C -2.50282100 2.35841100 -3.03490100 C -3.65672600 -0.28780800 -3.12168900 C -4.12185100 -1.46640900 -2.51565100 H -3.87134000 -1.66265400 -1.47552300 C -4.90386100 -2.37148500 -3.23246800 H -5.26017200 -3.27822400 -2.75108000 C -5.24459400 -2.10210200 -4.56160900 H -5.86285700 -2.80172500 -5.11747000 C -4.80434300 -0.92261200 -5.16597900 H -5.07660800 -0.70289700 -6.19521300 C -4.01250900 -0.01842100 -4.45112100 H -3.67251800 0.89546300 -4.93008700 C -0.90804100 0.01167600 -2.44407800 C -0.50732500 -0.38993900 -3.72807400 H -1.18766300 -0.28053900 -4.56799300 C 0.75681600 -0.94474300 -3.93348100 H 1.05728900 -1.24649600 -4.93363500 C 1.63045100 -1.12149400 -2.85608000 H 2.61334100 -1.55617500 -3.01817200 C 1.22978700 -0.75311200 -1.57002800 H 1.89523900 -0.89915500 -0.72319800 C -0.03398300 -0.19426800 -1.36600800 H -0.34550500 0.09048500 -0.36534400 C -3.33001200 3.47602000 -2.66803700 H -4.03491400 3.48001400 -1.84677400 C -3.00632700 4.57323300 -3.51535700 H -3.42676700 5.56864900 -3.45381300 C -1.97695500 4.15077900 -4.40982500 H -1.47837200 4.77118700 -5.14378200 C -1.66523400 2.79013700 -4.11911600 H -0.88917400 2.20219700 -4.58891300 C 0.31991400 3.32376700 -1.40374900 H 0.73406100 2.32767900 -1.46894000 C 0.66182500 4.42851300 -2.23717000 H 1.37387000 4.40862500 -3.05234600 C -0.15019600 5.53840000 -1.85620900 H -0.16451100 6.51139000 -2.33051300 C -0.98613700 5.12324900 -0.77804000 H -1.73663400 5.72507200 -0.28443700 C -2.35307800 3.95714600 1.80759700 C -1.62919200 4.85021900 2.61228100 H -0.54581100 4.78588700 2.65756700 C -2.29472000 5.82028700 3.36263900 H -1.72546200 6.50352000 3.98777200 C -3.68899700 5.91379200 3.31139700 H -4.20497800 6.67068100 3.89645800 C -4.41671100 5.02831500 2.51370000 H -5.50121000 5.09033100 2.47631100 C -3.75175900 4.05020500 1.77034100 H -4.31412300 3.34012300 1.16989100 C -0.13107800 2.06124900 1.76043100 C -0.32838800 0.86265100 2.46527400 H -1.28779700 0.35562200 2.38434400 C 0.69431100 0.32217900 3.24611900 H 0.52747200 -0.60622000 3.78612200 C 1.93058200 0.96864400 3.32364800 H 2.73051400 0.54518200 3.92545200 C 2.13893800 2.15738000 2.61936200 H 3.10066300 2.66125200 2.67310300 C 1.11525800 2.70167900 1.84104100 H 1.29189200 3.61946600 1.28793500 C -6.32647100 -0.48737300 0.35757900 H -5.97968800 -1.38750400 -0.14719500 H -7.02579100 -0.69043000 1.16799700 C -6.65626300 0.67492400 -0.54408300 H -5.75587100 0.93901200 -1.11580100 H -6.91424000 1.54704200 0.07088900 C -7.79704800 0.34264400 -1.48833000 C -7.54955700 0.04036400 -2.83370000 C -9.12125100 0.30245600 -1.02441900 C -8.59637700 -0.29696000 -3.69430900 H -6.53141900 0.07104500 -3.20754900 C -10.16955600 -0.03184300 -1.88212900 H -9.32838100 0.53851400 0.01752100 C -9.91008700 -0.33559800 -3.22235900 H -8.38133200 -0.52768400 -4.73481900 H -11.18965200 -0.05347300 -1.50630600 H -10.72611800 -0.59634800 -3.89153000 Br -4.43604200 0.23678600 1.49703300 Ni Fe Br P C H 0 6-311+G(d,p) ****