%mem=25GB %chk=TpBr3Ir-benzyl-H-methane-TStol-f.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine TpBr3Ir-benzyl-H-methane-TStol-f 0 1 Ir 18.24819600 3.02983400 12.92877000 N 17.43549600 2.00660500 15.79573600 N 18.13593600 3.01693500 15.23451000 N 15.71063600 1.72056000 13.96559100 N 16.15396100 2.52757500 12.96840800 N 17.72257000 0.21279000 14.02167700 N 18.40299200 0.84102000 13.03182500 C 18.61793300 3.74954500 16.23061700 C 18.23886000 3.21765600 17.47685900 C 17.48249400 2.10363700 17.14267300 C 15.09120000 2.88669100 12.25004500 C 13.91973300 2.32921700 12.79172000 C 14.36671000 1.59383400 13.87941500 C 19.04104300 -0.09468000 12.33629000 C 18.80785100 -1.36682300 12.88743000 C 17.95863900 -1.11547800 13.95635500 B 16.70401300 0.98326900 14.90464000 H 16.10147200 0.20341300 15.58705600 Br 12.17346800 2.52384400 12.18635200 Br 18.65126900 3.85435300 19.17177600 Br 19.47170200 -3.00104000 12.31404100 Br 16.65427200 0.90991500 18.30019500 Br 19.64588000 5.28049600 15.96551100 Br 17.24834300 -2.35503100 15.14220500 Br 20.04608500 0.26384900 10.81156800 Br 13.34035800 0.59658200 15.06224300 Br 15.19013000 3.92849200 10.71572700 C 20.44199400 3.30178800 12.93802700 H 20.78957100 3.29140900 13.98252600 H 20.65423300 2.31603600 12.49883800 H 19.38249700 4.15299300 12.99947800 C 21.16416600 4.35779800 12.15020800 C 20.91156400 4.53368900 10.78269000 C 22.09855300 5.18911300 12.77011800 C 21.59770000 5.49973000 10.05405000 H 20.16283300 3.90362200 10.29055800 C 22.78259800 6.16225700 12.04222900 H 22.30301900 5.06408000 13.83970000 C 22.53696100 6.31882400 10.68105000 H 21.39449800 5.61840800 8.98527600 H 23.51628600 6.79937100 12.54561300 H 23.07312300 7.08148800 10.10855600 H 18.29034400 3.01805600 11.35476300 C 17.83564100 5.11883600 12.81275300 H 16.99551000 5.30618000 13.50701400 H 18.63220400 5.83842300 13.08420500 H 17.52019500 5.37803000 11.78971800 --Link1-- %mem=25GB %chk=TpBr3Ir-benzyl-H-methane-TStol-f.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-benzyl-H-methane-TStol-f 0 1 --Link1-- %mem=25GB %chk=TpBr3Ir-benzyl-H-methane-TStol-f.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-benzyl-H-methane-TStol-f 0 1 --Link1-- %mem=25GB %chk=TpBr3Ir-benzyl-H-methane-TStol-f.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-benzyl-H-methane-TStol-f 0 1