      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 11:19:08.586     
   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 --gfnff
          coordinate file            : structure.xyz
          omp threads                :                     1

 
          ==================== Thresholds ====================
          CN  :   150.00000
          rep :   500.00000
          disp:  2500.00000
          HB1 :   250.00000
          HB2 :   450.00000
 
          Pauling EN used:
          Z : 1  EN :  2.20
          Z : 8  EN :  3.44
          electric field strengths (au): 0.000
 
           ------------------------------------------------- 
          |           Force Field Initialization            |
           ------------------------------------------------- 
 
          distances ...
          ----------------------------------------
          generating topology and atomic info file ...
          pair mat ...
          computing topology distances matrix with Floyd-Warshall algo ...
          making topology EEQ charges ...
          #fragments for EEQ constrain: 1
          ----------------------------------------
          generating topology and atomic info file ...
          pair mat ...
          computing topology distances matrix with Floyd-Warshall algo ...
          making topology EEQ charges ...
          #fragments for EEQ constrain: 1
          rings ...
          # BATM   0
          # H in HB   2
 
  atom   neighbors  erfCN metchar sp-hybrid imet pi  qest     coordinates
    1  O       2    1.91   0.00         3    0    0  -0.571    0.000000    0.000000    0.000000
    2  H       1    0.97   0.00         0    0    0   0.285    0.524000    1.687000    0.480000
    3  H       1    0.97   0.00         0    0    0   0.285    1.146000   -0.450000   -1.354000
 
          #atoms :   3
          #bonds :   2
          #angl  :   1
          #tors  :   0
          #nmol  :   1
          #optfrag :   1
           ------------------------------------------------- 
          |                   G F N - F F                   |
          |          A general generic force-field          |
          |                  Version 1.0.3                  | 
           ------------------------------------------------- 
          Number of HB bonds (bound hydrogen)     0
          Number of HB bonds (unbound hydrogen)   0
          Number of XB bonds                      0

 E+G (total)                   0 d,  0 h,  0 min,  0.000 sec
 distance/D3 list               ...        0 min,  0.000 sec (  1.533%)
 non bonded repulsion           ...        0 min,  0.000 sec (  4.981%)
 dCN                            ...        0 min,  0.000 sec (  3.065%)
 EEQ energy and q               ...        0 min,  0.000 sec ( 16.092%)
 D3                             ...        0 min,  0.000 sec ( 19.157%)
 EEQ gradient                   ...        0 min,  0.000 sec (  8.046%)
 bonds                          ...        0 min,  0.000 sec ( 11.494%)
 bend and torsion               ...        0 min,  0.000 sec (  4.981%)
 bonded ATM                     ...        0 min,  0.000 sec (  1.533%)
 HB/XB (incl list setup)        ...        0 min,  0.000 sec (  9.579%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -0.327530842695 Eh    ::
         :: gradient norm              0.006322927853 Eh/a0 ::
         ::.................................................::
         :: bond energy               -0.268567373519 Eh    ::
         :: angle energy               0.000346783543 Eh    ::
         :: torsion energy             0.000000000000 Eh    ::
         :: repulsion energy           0.028192248983 Eh    ::
         :: electrostat energy        -0.087363144191 Eh    ::
         :: dispersion energy         -0.000139357512 Eh    ::
         :: HB energy                  0.000000000000 Eh    ::
         :: XB energy                  0.000000000000 Eh    ::
         :: bonded atm energy          0.000000000000 Eh    ::
         :: external energy            0.000000000000 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

           -------------------------------------------------
          |                Property Printout                |
           -------------------------------------------------

molecular dipole:
                 x           y           z       tot (Debye)
 q only:        0.512       0.379      -0.268       1.755

           -------------------------------------------------
          | TOTAL ENERGY               -0.327530842695 Eh   |
          | GRADIENT NORM               0.006322927853 Eh/α |
           -------------------------------------------------
########################################################################
[WARNING] Runtime exception occurred
-1- gfnff_setup: Could not read topology file.
########################################################################

------------------------------------------------------------------------
 * finished run on 2026/10/15 at 11:19:08.589     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.003 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.002 sec
 * ratio c/w:     0.598 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.000 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.000 sec
 * ratio c/w:     0.999 speedup

normal termination of xtb
