xtb 6.7.1 edcfbbe 2025-09-04 2026-03-04T11:03:35.425 GFN2-xTB 1 1 1373.6581000000028 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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 vancomycin.xyz --opt extreme --cycles 10000 --charge +1 --uhf 1 --alpb water coordinate file vancomycin.xyz omp threads 1 -313.027758635622 0.150252430238 2.997926597919 -316.471910321897 1.094571693102 -0.050389063066 0.041498163045 -0.252765672525 3.444151686275 0.000000000000 1.000000000000 converged 2026-03-04T11:05:54.513 139.088 138.928 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 7 1 7 7 7 7 7 7 7 1 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 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 1373.6581000000028 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