%mem=25GB %chk=TpBr3Ir-phen-H-benz-TSH2.chk #p m06/def2svp opt=(calcfc,ts,noeigentest,modredundant) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) TpBr3Ir-phen-H-benz-TSH2 0 1 Ir 17.57050500 3.61359300 12.40637700 N 17.75863300 2.46998900 15.28466700 N 18.33205400 3.43142000 14.51867600 N 15.53782400 1.99246100 14.16640400 N 15.55522800 2.95797800 13.22071800 N 17.59295200 0.72393100 13.45945000 N 17.94165400 1.45083000 12.36824300 C 19.06366800 4.19543300 15.33085600 C 18.96617900 3.73540400 16.65599300 C 18.12379400 2.63655300 16.57281800 C 14.29233900 3.23466500 12.91846300 C 13.41429400 2.44682800 13.68409900 C 14.26033600 1.66697900 14.46148300 C 18.41095800 0.60110000 11.45604600 C 18.38737900 -0.71226900 11.95541300 C 17.85619300 -0.58050500 13.23054400 B 16.86609400 1.37173000 14.66695900 H 16.63382800 0.53195600 15.48964600 Br 11.55777000 2.44251000 13.65672900 Br 19.78151800 4.42951400 18.17255900 Br 18.92881200 -2.26904500 11.10155800 Br 17.54970800 1.55101500 17.96568200 Br 20.06730900 5.65790300 14.78636100 Br 17.53148100 -1.93973400 14.45278100 Br 18.95475100 1.10299900 9.75505000 Br 13.78166100 0.37369900 15.70512600 Br 13.81720600 4.49535600 11.63567500 C 16.44644500 5.89994400 13.99639400 C 17.23206900 5.65092500 12.85799200 C 17.78586100 6.75208800 12.19338300 C 17.59422900 8.04999400 12.66656900 C 16.83739200 8.27941500 13.81126000 C 16.26434700 7.19572900 14.47365600 H 15.98321600 5.07211700 14.54457200 H 16.79036100 4.67577100 11.54121900 H 18.39900900 6.60406900 11.30102300 H 18.04764400 8.88880700 12.12904800 H 16.69028400 9.29708900 14.18484500 H 15.66479100 7.35613700 15.37527100 H 17.11943500 3.44211900 10.89248700 C 19.40381600 3.97438500 11.58166700 C 20.54874200 3.41550400 12.17079200 C 19.57990300 4.65081100 10.36369100 C 21.80788600 3.54192300 11.58445000 H 20.46437700 2.85102300 13.10724200 C 20.83628500 4.78098000 9.77324100 H 18.71352400 5.06938100 9.83726400 C 21.96092800 4.22876400 10.38267500 H 22.67794600 3.09260000 12.07470000 H 20.93262200 5.31221900 8.82034200 H 22.94802100 4.32755400 9.92088300 29 35 B 35 40 B --Link1-- %mem=25GB %chk=TpBr3Ir-phen-H-benz-TSH2.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-phen-H-benz-TSH2 0 1 --Link1-- %mem=25GB %chk=TpBr3Ir-phen-H-benz-TSH2.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-phen-H-benz-TSH2 0 1