%mem=25GB %chk=TpBr3Ir-ethane-H-phen-TSH2-f.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) TpBr3Ir-ethane-H-phen-TSH2-f 0 1 Ir 17.70915400 3.10603500 12.58921900 N 17.65454200 2.31472900 15.56832400 N 18.03776100 3.32737000 14.75404200 N 15.74471000 1.34655100 14.21514600 N 15.71269300 2.32682100 13.27556500 N 18.07106700 0.35170900 14.04870200 N 18.53040700 1.02652600 12.97183100 C 18.65368300 4.23612400 15.50247600 C 18.67249700 3.82634000 16.84734900 C 18.02888900 2.59679100 16.83544000 C 14.44412300 2.43710500 12.87521500 C 13.63090800 1.50502300 13.54626400 C 14.50705200 0.83693700 14.38851100 C 19.49069400 0.28844800 12.42968800 C 19.66797500 -0.90768100 13.14733200 C 18.73967800 -0.81565100 14.17554800 B 17.03614700 1.01123000 14.99330300 H 16.77681300 0.26418700 15.89393600 Br 11.80209400 1.23282500 13.35876800 Br 19.40207500 4.71796300 18.30122300 Br 20.86573700 -2.28431500 12.80445800 Br 17.72111300 1.47803900 18.28314100 Br 19.41397700 5.78659000 14.81892300 Br 18.42540700 -2.04838500 15.52853900 Br 20.45187100 0.83486500 10.93166400 Br 14.09827500 -0.54339700 15.56186200 Br 13.82344100 3.64515100 11.60532400 C 17.11256000 2.71088600 10.54974400 H 17.85360000 2.99543800 9.77919200 C 16.16810800 5.55542400 13.35607500 C 17.02742600 5.01175000 12.38662400 C 17.41183200 5.84924700 11.32936400 C 16.96057700 7.16625200 11.24127400 C 16.10727900 7.68539000 12.21237600 C 15.71243500 6.86960400 13.27077400 H 15.83946300 4.94306200 14.20510900 H 18.08362200 5.47292400 10.54698200 H 17.28306100 7.79302900 10.40288900 H 15.75300900 8.71860400 12.14528000 H 15.04129200 7.25981800 14.04331400 H 18.73427400 3.24305800 11.40602300 H 16.26624500 3.39571600 10.39492300 H 19.15522600 3.76695300 12.41814200 C 16.70807200 1.26900500 10.32964400 H 16.20870900 1.15743900 9.35009300 H 17.57182800 0.58197000 10.31921000 H 16.00471400 0.89263200 11.09277500 --Link1-- %mem=25GB %chk=TpBr3Ir-ethane-H-phen-TSH2-f.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-ethane-H-phen-TSH2-f 0 1 --Link1-- %mem=25GB %chk=TpBr3Ir-ethane-H-phen-TSH2-f.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-ethane-H-phen-TSH2-f 0 1