GRRM 23 January 23, 2023 SC-AFIR2 B3LYP Def2SVP 0 1 6 8 1 1 28.0101 6 8 1 1 28.0101 -114.276450417741 0.000000000000 0.020688658318 -0.160184611 0.022068429 0.066658196 0.082538870 0.262973677 0.313348241