%mem=25GB %chk=TpBr3Ir-phen-ethyl-benz-TSethane.chk #p m06/def2svp opt=(calcfc,ts,noeigentest,modredundant) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) TpBr3Ir-phen-ethyl-benz-TSethane 0 1 Ir 17.91295600 3.33558800 12.55205900 N 17.78350600 2.46616100 15.49345100 N 18.30479900 3.45135400 14.72239900 N 15.78697800 1.68732700 14.15597500 N 15.82378800 2.59699400 13.15543700 N 18.03858600 0.56638600 13.83927700 N 18.56469700 1.24884600 12.78979300 C 18.80408700 4.37594400 15.54261600 C 18.60759100 3.99402200 16.88247200 C 17.95351200 2.77384600 16.79729700 C 14.56361800 2.84055100 12.80736600 C 13.67432200 2.07515700 13.58255000 C 14.50590900 1.35585400 14.42882100 C 19.34701800 0.39893700 12.12304700 C 19.33249600 -0.86607100 12.73606700 C 18.48581400 -0.70747800 13.82227000 B 17.08921300 1.23556000 14.86167900 H 16.82189600 0.44806200 15.72440100 Br 11.82006000 2.03126100 13.49444900 Br 19.11142200 4.91016500 18.41711300 Br 20.23612800 -2.40108900 12.21272200 Br 17.37783100 1.70634200 18.20370500 Br 19.63408600 5.94168500 14.98820600 Br 18.00409900 -2.00383000 15.06163200 Br 20.31090800 0.81099200 10.58867600 Br 13.99938600 0.12918500 15.72820100 Br 14.07090400 4.05446600 11.48258800 C 17.50467000 3.07519600 10.44076800 H 17.07357200 3.94087500 9.89088600 H 18.51673600 2.97315800 10.02331900 C 16.66938700 1.84856200 10.13523800 H 15.60634300 1.97710600 10.38937600 H 16.70854600 1.62541200 9.05396200 H 17.02367400 0.94750200 10.66241500 C 16.34234100 5.65198300 13.63268600 C 17.22356900 5.33644100 12.57842900 C 17.61545000 6.38500100 11.73379700 C 17.18094200 7.69377900 11.94761400 C 16.33802800 7.98832900 13.01244400 C 15.91992800 6.95716500 13.85409900 H 15.99086600 4.86905800 14.31331000 H 17.11101300 4.26086800 11.52007800 H 18.27769800 6.19041000 10.88755900 H 17.51124500 8.48659300 11.26942100 H 16.00079000 9.01452800 13.18556300 H 15.25442100 7.17121800 14.69617300 C 19.84897000 3.84646400 12.12129700 C 20.86286600 3.38904600 12.98372000 C 20.27056800 4.55961900 10.98940700 C 22.21049900 3.64500900 12.74027800 H 20.60620500 2.80452400 13.87470800 C 21.61844200 4.82064400 10.73894000 H 19.54526400 4.90654200 10.24666000 C 22.60015200 4.36845800 11.61559600 H 22.96382300 3.26943600 13.44084800 H 21.89931200 5.38066800 9.84050800 H 23.65772100 4.57190500 11.42180700 36 42 B 42 28 B --Link1-- %mem=25GB %chk=TpBr3Ir-phen-ethyl-benz-TSethane.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-phen-ethyl-benz-TSethane 0 1 --Link1-- %mem=25GB %chk=TpBr3Ir-phen-ethyl-benz-TSethane.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-phen-ethyl-benz-TSethane 0 1