Unmodified privateCREST3.0.3 QCG defaultCFF energy-only branch. Reuse byte-identical completed growth/ensemble from provided reference; no repeated growth, ensemble MD or Hessian. Remove solute, retain original solvent shell, add3waters to fill cavity:4purewaters final reference vs original1water solute cluster. RawE divided by4 for ESOLVreference term. Same exact Turbomolefinalcoord externalGFN2SP agrees5.755e-9Eh. NativeESOLV0.89kcalmol; rounded printed components reconstruct0.885913. 18checks. CREST coordinate Bohr0.52917726 differs ASEconstant; exact native conversion used, original mismatched-unit read control preserved privately. Energy-only, not experimental/standard-state/ensemble-converged freeenergy. Read: bash read.sh; bash plot.sh. New calculations: personalbuild-private.sh then submit.sh.
