xtb 6.7.1 edcfbbe 2025-09-04 2026-03-04T09:54:32.017 GFN2-xTB -1 1 1269.0789000000022 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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 xtbopt.xyz --ohess --charge -1 --uhf 1 coordinate file xtbopt.xyz omp threads 1 -269.244161092974 0.126926297578 0.141395631989 -272.331875880500 0.741761938342 -0.024220072877 0.026342359373 -0.229259444335 3.087714787526 0.000000000000 -1.000000000000 converged 2026-03-04T09:59:01.593 269.576 269.54 17 17 17 16 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 7 7 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 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 1269.0789000000022 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