xtb 6.7.1 edcfbbe 2025-09-04 2026-03-05T12:11:16.380 GFN2-xTB 0 1 1318.875500000003 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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 kExp 1.500000 1.000000 rExp 1.000000 alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 program call xtb bacitracin.xyz --opt extreme --cycles 10000 --charge 0 --uhf 1 --alpb water coordinate file bacitracin.xyz omp threads 1 -311.943668511740 0.375875040008 2.304824053726 -315.222709621843 1.157893789662 -0.034288438345 0.129938812430 -0.247222987526 3.279041110103 0.000000000000 -0.000000000000 converged 2026-03-05T12:28:32.675 1036.294 577.629 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 1 7 7 1 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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