Hexafluorobenzene stationary point geometries

Optimized geometries at the SA-10-CASSCF(6,7)/ANO-S-VDZP level for relevant stationary points in the photochemical isomerization of hexafluorobenzene to hexafluoro-Dewar-benzene. Geometries are shown in XYZ format, along with their energies computed at the XMS-CASPT2/ANO-S-VDZP//SA-10-CASSCF(6,7)/ANO-S-VDZP level of theory, using the extended multistate formalism as implemented in OpenMolcas, and an imaginary level shift of 0.1 hartree to avoid intruder states. Geometries included are the D6h-symmetric ground-state minimum geometry of hexafluorobenzene, "hfb-s0.xyz", the C2v-symmetric ground-state minimum geometry of hexafluoro-Dewar-benzene, "dewar.xyz", the minimum-energy geometry on the 1B2u excited-state surface, "hfb-s1.xyz", and the minimum-energy crossing point geometry between the S1 and S0 surfaces, "hfb-mecp.xyz".