Use $ams2026

I want the reaction free energy barrier and reaction free energies for the
Claisen rearrangement of the molecule with SMILES C=CC(CCCC)C1C=CC(C)=CC1=O

Find the carbonyl oxygen and terminal vinyl carbon ChemicalSystem bonds methods

Method: GFN1-xTB

Do a bond scan where that distance is scanned to 1.5 angstrom in intervals of
0.2 angstrom

Plot the energy vs distance (include in report), including an images of the
structures with shortest distance, longest distance, and the highest energy.

Use the highest energy point as initial structure for transition state search.
Make sure to calculate the initial hessian for the TS search and the normal
modes for free energy. Verify that TS has exactly one imaginary (negative)
frequency. Also optimize the reactant and product with normal modes.

Include in the report pictures and energies and relative energies (in kcal/mol)
of optimized reactant, TS, and product.