      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           x T B                           |     
     |                   =====================                   |     
     |                         S. Grimme                         |     
     |          Mulliken Center for Theoretical Chemistry        |     
     |                    University of Bonn                     |     
      -----------------------------------------------------------      

   * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22

   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 2026/10/15 at 11:19:27.490     
   ID    Z sym.   atoms
    1    8 O      1
    2    1 H      2, 3

           -------------------------------------------------
          |                Calculation Setup                |
           -------------------------------------------------

          program call               : xtb structure.xyz --grad --chrg 0 --uhf 0 --gfn 2 --iterations 2
          coordinate file            : structure.xyz
          omp threads                :                     1


           -------------------------------------------------
          |                 G F N 2 - x T B                 |
           -------------------------------------------------

        Reference                      10.1021/acs.jctc.8b01176
      * Hamiltonian:
        H0-scaling (s, p, d)           1.850000    2.230000    2.230000
        zeta-weighting                 0.500000
      * Dispersion:
        s8                             2.700000
        a1                             0.520000
        a2                             5.000000
        s9                             5.000000
      * Repulsion:
        kExp                           1.500000    1.000000
        rExp                           1.000000
      * Coulomb:
        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


          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   6          :
          :  # atomic orbitals                   6          :
          :  # shells                            4          :
          :  # electrons                         8          :
          :  max. iterations                     2          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                      false          :
          :  GBSA solvation                  false          :
          :  PC potential                    false          :
          :  electronic temp.          300.0000000     K    :
          :  accuracy                    1.0000000          :
          :  -> integral cutoff          0.2500000E+02      :
          :  -> integral neglect         0.1000000E-07      :
          :  -> SCF convergence          0.1000000E-05 Eh   :
          :  -> wf. convergence          0.1000000E-03 e    :
          :  Broyden damping             0.4000000          :
          :  net charge                          0          :
          :  unpaired electrons                  0          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -5.1000748 -0.510007E+01  0.415E+00   14.59       0.0  T
   2     -5.1014972 -0.142244E-02  0.237E+00   14.29       1.0  T

   *** convergence criteria cannot be satisfied within 2 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.6858369             -18.6626
         2        2.0000           -0.5719811             -15.5644
         3        2.0000           -0.5154133             -14.0251
         4        2.0000           -0.4532072             -12.3324 (HOMO)
         5                          0.0719121               1.9568 (LUMO)
         6                          0.2254075               6.1336
      -------------------------------------------------------------
                  HL-Gap            0.5251193 Eh           14.2892 eV
             Fermi-level           -0.1906475 Eh           -5.1878 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.005 sec
 SCC setup                      ...        0 min,  0.000 sec (  1.302%)
 Dispersion                     ...        0 min,  0.000 sec (  0.230%)
 classical contributions        ...        0 min,  0.000 sec (  0.105%)
 integral evaluation            ...        0 min,  0.000 sec (  1.322%)
 iterations                     ...        0 min,  0.005 sec ( 94.732%)
 molecular gradient             ...        0 min,  0.000 sec (  1.557%)
 printout                       ...        0 min,  0.000 sec (  0.566%)

########################################################################
[ERROR] Program stopped due to fatal error
-3- Single point calculation terminated
-2- xtb_calculator_singlepoint: Electronic structure method terminated
-1- scf: Self consistent charge iterator did not converge
########################################################################
abnormal termination of xtb
