xtb 6.7.1 edcfbbe 2025-09-04 2026-02-09T15:23:13.630 GFN2-xTB -3 1 1475.7178610000028 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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 Solvent water Parameter file internal GFN2-xTB/ALPB Dielectric constant 8.0200E+01 Reference state gsolv [1 M gas/solution] Free energy shift 1.0808E-03 Eh 6.7819E-01 kcal/mol Temperature 2.9815E+02 K Density 1.0000E+00 kg/L Solvent mass 1.8000E+01 g/mol Interaction kernel P16 Born radius scaling (c1) 1.4744E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction true Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom Solvation model ALPB program call xtb flavomycin.xyz --opt extreme --cycles 10000 --charge -3 --uhf 1 --alpb water coordinate file flavomycin.xyz omp threads 1 -358.496145123488 0.377614311224 2.376626620331 -361.570061939363 1.765393295906 -0.106340181619 0.041041931910 -0.267531798815 3.073916815875 0.000000000000 -3.000000000000 converged 2026-02-09T15:26:58.397 224.766 222.365 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 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 1475.7178610000028 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