xtb 6.7.1 edcfbbe 2025-09-04 2026-03-06T13:03:22.535 GFN2-xTB 2 1 1695.3306000000036 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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 +2 --uhf 1 --input constraints.inp coordinate file xtbopt.xyz omp threads 1 -382.572155163934 0.343060351459 0.230780033513 -387.026998182264 0.987948897602 -0.069343941635 0.051833074404 -0.341650015768 4.436093550062 0.018749468269 2.000000000118 converged 2026-03-06T13:27:33.419 1450.884 1275.112 17 17 17 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 1 7 1 7 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 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 1695.3306000000036 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