----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (ec4f388) compiled by 'softmgr@ac0082' on 2024-08-01 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/05/28 at 09:42:58.064 ID Z sym. atoms 1 8 O 1, 2 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb o2.xyz --chrg 0 --gfn 0 --uhf 2 hostname : ac0784 coordinate file : o2.xyz omp threads : 2 ------------------------------------------------- | G F N 0 - x T B | ------------------------------------------------- Reference 10.26434/chemrxiv.8326202.v1 * Hamiltonian: H0-scaling (s, p, d) 2.000000 2.486800 2.270000 zeta-weighting 1.000000 * Dispersion: s8 2.850000 a1 0.800000 a2 4.600000 s9 0.000000 * Repulsion: kExp 1.500000 rExp 1.000000 * Coulomb: alpha 0.000000 third order atomic anisotropic false * Polar bond correction: rad-shift 0.053700 strength -0.012900 en-exp 3.484700 en-scale 0.509700 ................................................... : SETUP : :.................................................: : # basis functions 8 : : # atomic orbitals 8 : : # shells 4 : : # electrons 12 : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : ................................................... Checking positiv definite overlap ... done. # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7123048 -19.3828 2 2.0000 -0.6351495 -17.2833 3 2.0000 -0.5027184 -13.6797 4 2.0000 -0.4995449 -13.5933 5 2.0000 -0.4995449 -13.5933 6 1.0000 -0.3470755 -9.4444 7 1.0000 -0.3470755 -9.4444 (HOMO) 8 -0.0021029 -0.0572 (LUMO) ------------------------------------------------------------- HL-Gap 0.3449726 Eh 9.3872 eV Fermi-level 0.0000000 Eh 0.0000 eV EHT (total) 0 d, 0 h, 0 min, 0.162 sec EHT setup ... 0 min, 0.000 sec ( 0.043%) Coordination number ... 0 min, 0.013 sec ( 8.035%) EEQ model density ... 0 min, 0.016 sec ( 9.929%) D4 Dispersion ... 0 min, 0.049 sec ( 30.210%) Integral evaluation ... 0 min, 0.012 sec ( 7.701%) Cholesky factorization ... 0 min, 0.005 sec ( 3.131%) Zeroth order Hamiltonian ... 0 min, 0.058 sec ( 35.803%) Gradient calculation ... 0 min, 0.008 sec ( 5.101%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -6.388096447347 Eh :: :: gradient norm 0.077224879268 Eh/a0 :: :: HOMO-LUMO gap 9.387182471092 eV :: ::.................................................:: :: H0 energy -6.392676071949 Eh :: :: repulsion energy 0.004671828415 Eh :: :: electrostat energy 0.000000000000 Eh :: :: -> Gsolv 0.000000000000 Eh :: :: -> Gsasa 0.000000000000 Eh :: :: -> Gshift 0.000000000000 Eh :: :: dispersion energy -0.000092203813 Eh :: :: short-range corr. 0.000000000000 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7123048 -19.3828 2 2.0000 -0.6351495 -17.2833 3 2.0000 -0.5027184 -13.6797 4 2.0000 -0.4995449 -13.5933 5 2.0000 -0.4995449 -13.5933 6 1.0000 -0.3470755 -9.4444 7 1.0000 -0.3470755 -9.4444 (HOMO) 8 -0.0021029 -0.0572 (LUMO) ------------------------------------------------------------- HL-Gap 0.3449726 Eh 9.3872 eV Fermi-level 0.0000000 Eh 0.0000 eV # Z covCN q C6AA α(0) 1 8 O 0.978 -0.000 15.034 5.204 2 8 O 0.978 0.000 15.034 5.204 Mol. C6AA /au·bohr⁶ : 60.136862 Mol. C8AA /au·bohr⁸ : 1213.594641 Mol. α(0) /au : 10.408737 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 8 O 2.000 -- 2 O 2.000 2 8 O 2.000 -- 1 O 2.000 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol dipole moment from electron density (au) X Y Z -0.0000 0.0000 0.0000 total (Debye): 0.000 ------------------------------------------------- | TOTAL ENERGY -6.388096447347 Eh | | GRADIENT NORM 0.077224879268 Eh/α | | HOMO-LUMO GAP 9.387182471092 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/05/28 at 09:42:58.337 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.273 sec * cpu-time: 0 d, 0 h, 0 min, 0.236 sec * ratio c/w: 0.864 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.170 sec * cpu-time: 0 d, 0 h, 0 min, 0.166 sec * ratio c/w: 0.976 speedup