xtb 6.7.1 edcfbbe 2025-09-04 2026-03-06T15:57:11.577 GFN2-xTB 1 1 1648.7932610000034 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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 xtbhess1.xyz --opt extreme --cycles 50000 --charge +1 --uhf 1 --alpb water --input constraints.inp coordinate file xtbhess1.xyz omp threads 1 -379.610717692406 0.217599819675 2.625409169053 -383.889158266900 1.085914984413 -0.087024830133 0.062159970832 -0.325004141910 4.274934125607 0.003506448887 1.000000000000 converged 2026-03-06T16:01:42.259 270.683 270.628 17 17 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 7 7 1 7 7 7 7 7 7 7 7 1 7 1 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 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 1648.7932610000034 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