Actual CREST3.0.3 --abprep on new formicacid5atoms charge0/formate4atoms charge-1, optimizedGFN2ALPBwater, automatic effectiveG files thenpkaensemble3.40. Native callsxTB--bhess SPH notordinaryunbiasedhess;2necessaryindependentSPHchecksretainactualcomponents becauseABprep cleansinternalrawfiles. AcidGincludesnativeSPH/RRHO;baseGincludesEcorr.25046310968 once. Singlegeometryeach,nomodelcalibration/experimentalagreement/fullsamplingclaim. GNUFortranMKLpersonalbuild/xTB6.7.1. read.sh/plot.sh reuseactual;submit.sh56CPUreservation2threads.
