%nprocshared=12 %mem=20GB #p opt freq=NoRaman B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine) CuTpBr3_s_v1 0 1 Cu -0.661840000 -0.711832000 -1.694920000 N 1.304158000 -1.460322000 -2.314881000 N 2.405297000 -0.819249000 -1.824781000 N 0.297880000 1.412603000 -1.819361000 N 1.566133000 1.520776000 -1.329302000 N 0.142382000 -0.742558000 0.209473000 N 1.407941000 -0.285432000 0.426872000 B 2.270419000 0.280108000 -0.737964000 C 1.730918000 -2.353876000 -3.207007000 C 3.132297000 -2.303180000 -3.324847000 C 3.514789000 -1.310799000 -2.425242000 C -0.056482000 2.622585000 -2.240754000 C 0.980731000 3.553577000 -2.032454000 C 1.994806000 2.801437000 -1.446003000 C -0.345776000 -1.169417000 1.376153000 C 0.607730000 -0.986615000 2.391760000 C 1.703443000 -0.421694000 1.739780000 H 3.339420000 0.573498000 -0.330615000 Br -2.074269000 -1.900689000 1.548149000 Br -1.750381000 2.957440000 -3.007249000 Br 0.554631000 -3.511585000 -4.124192000 Br 4.241974000 -3.341271000 -4.436978000 Br 5.257687000 -0.692247000 -2.069673000 Br 3.342977000 0.101316000 2.501494000 Br 0.441705000 -1.408839000 4.217940000 Br 0.996602000 5.391583000 -2.445108000 Br 3.694614000 3.391691000 -0.888399000 -Cu 0 LANL2DZ **** -Br 0 LANL2DZ P 1 1.000 0.03760 1.000 D 1 1.000 0.43400 1.000 **** -C -N -H -B -O -S -Si 0 6-31G(d,p) **** -Cu -Br 0 LANL2DZ