xtb 6.7.1 edcfbbe 2025-09-04 2026-01-30T11:52:17.547 GFN2-xTB 2 1 2228.2172000000014 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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 enramycin_A.xyz --opt extreme --cycles 10000 --charge +2 --uhf 1 --alpb water coordinate file enramycin_A.xyz omp threads 1 -514.792534933176 0.219574468094 2.713340303587 -521.038219204356 1.482749131875 -0.034690862326 0.133478269220 -0.402104435890 6.245684271180 0.000000000000 2.000000000000 converged 2026-01-30T12:06:30.073 852.526 851.896 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 8 8 8 8 8 7 7 1 7 7 7 7 7 7 7 1 7 7 7 7 7 7 7 7 6 1 1 7 7 6 7 1 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 6 6 6 6 6 6 6 6 6 6 6 6 7 1 1 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 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