CREST3.0.3 selected --rrhoav --legacy on2actualpreviousethanolconformers and --isomerize onown2-butanol15atoms. RRHOlegacy reoptimizes (--ohess) usingxTB6.7.1; perconformerthermo onlyreadsactualfrequencyfiles, doesnotrerunSCF. Ginputlabels/GThermal consistent; no newensemble search. StereoXYZcommentsblank, no energy/stability claims, no automaticCIPassignmentfromdeterminants. FailedPCAfallback/dipolepointprecision controls not selected/published as successful algorithms. Native physics not repeated for packaging. Readbashread.sh,plotbashplot.sh,recomputebashsubmit.sh afterperuserbuild-private.sh inallocatedjob. GNUFortran+MKL,56coreCPUreservation2threadsactual.
