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

   * xtb version 6.7.1 (26dd68d) compiled by 'froitzheim@fs7' on 2026-05-14

   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 g-xTB:
   * T. Froitzheim, M. Müller, A. Hansen, S. Grimme, ChemRxiv, 2025, preprint.
     DOI: 10.26434/chemrxiv-2025-bjxv
   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. 159, 144106 (2023). DOI: 10.1063/5.0167484
   
   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, M. Friede, T. Froitzheim,
   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 2026/10/20 at 17:01:44.367     
   ID    Z sym.   atoms
    1    7 N      1
    2    1 H      2-4

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

          program call               : xtb structure.xyz --hess --chrg 0 --uhf 0 --gfn 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                   7          :
          :  # atomic orbitals                   7          :
          :  # shells                            5          :
          :  # electrons                         8          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                      false          :
          :  GBSA solvation                  false          :
          :  PC potential                    false          :
          :  electronic temp.          300.0000000     K    :
          :  accuracy                    0.2000000          :
          :  -> integral cutoff          0.3198970E+02      :
          :  -> integral neglect         0.2000000E-08      :
          :  -> SCF convergence          0.2000000E-06 Eh   :
          :  -> wf. convergence          0.2000000E-04 e    :
          :  Broyden damping             0.4000000          :
          :  net charge                          0          :
          :  unpaired electrons                  0          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -4.4744731 -0.447447E+01  0.418E+00   11.99       0.0  T
   2     -4.4888400 -0.143669E-01  0.174E+00   12.57       1.0  T
   3     -4.4893443 -0.504330E-03  0.688E-01   12.68       1.0  T
   4     -4.4893621 -0.177554E-04  0.423E-02   12.62       1.2  T
   5     -4.4893622 -0.681789E-07  0.164E-02   12.61       3.0  T
   6     -4.4893624 -0.254786E-06  0.127E-03   12.61      39.5  T
   7     -4.4893624 -0.404592E-09  0.691E-04   12.61      72.3  T
   8     -4.4893624 -0.187099E-09  0.171E-05   12.61    2922.7  T
   9     -4.4893624 -0.123457E-12  0.462E-07   12.61  100000.0  T

   *** convergence criteria satisfied after 9 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5958427             -16.2137
         2        2.0000           -0.5024421             -13.6721
         3        2.0000           -0.5024386             -13.6720
         4        2.0000           -0.3829492             -10.4206 (HOMO)
         5                          0.0805317               2.1914 (LUMO)
         6                          0.2458046               6.6887
         7                          0.2458506               6.6899
      -------------------------------------------------------------
                  HL-Gap            0.4634809 Eh           12.6120 eV
             Fermi-level           -0.1512087 Eh           -4.1146 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.002 sec
 SCC setup                      ...        0 min,  0.000 sec (  3.293%)
 Dispersion                     ...        0 min,  0.000 sec (  1.030%)
 classical contributions        ...        0 min,  0.000 sec (  0.408%)
 integral evaluation            ...        0 min,  0.000 sec (  3.239%)
 iterations                     ...        0 min,  0.002 sec ( 84.535%)
 molecular gradient             ...        0 min,  0.000 sec (  5.491%)
 printout                       ...        0 min,  0.000 sec (  1.662%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -4.425736621728 Eh    ::
         :: gradient norm              0.024207428347 Eh/a0 ::
         :: HOMO-LUMO gap             12.611957872159 eV    ::
         ::.................................................::
         :: SCC energy                -4.489362422894 Eh    ::
         :: -> isotropic ES            0.014934118907 Eh    ::
         :: -> anisotropic ES          0.001521897711 Eh    ::
         :: -> anisotropic XC          0.004299302755 Eh    ::
         :: -> dispersion             -0.000365418574 Eh    ::
         :: repulsion energy           0.063625801166 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

           ------------------------------------------------- 
          |                Numerical Hessian                |
           ------------------------------------------------- 
step length          :   0.00500
SCC accuracy         :   0.30000
Hessian scale factor :   1.00000
frozen atoms in %    :   0.00000    0
RMS gradient         :   0.02421 !! INCOMPLETELY OPTIMIZED GEOMETRY !!
estimated CPU  time      0.00 min
estimated wall time      0.00 min

writing file <hessian>, containing the non-mass-weighted Hessian matrix in atomic units (Eₕ/Bohr²).

 projected vibrational frequencies (cm⁻¹)
eigval :       -0.00    -0.00    -0.00     0.00     0.00     0.00
eigval :     1034.26  1554.36  1554.41  3612.76  3669.29  3669.82
           -------------------------------------------------
          |                Property Printout                |
           -------------------------------------------------

    * Orbital Energies and Occupations

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5958427             -16.2137
         2        2.0000           -0.5024422             -13.6721
         3        2.0000           -0.5024386             -13.6720
         4        2.0000           -0.3829492             -10.4206 (HOMO)
         5                          0.0805317               2.1914 (LUMO)
         6                          0.2458046               6.6887
         7                          0.2458506               6.6899
      -------------------------------------------------------------
                  HL-Gap            0.4634809 Eh           12.6120 eV
             Fermi-level           -0.1512088 Eh           -4.1146 eV

     #   Z          covCN         q      C6AA      α(0)
     1   7 N        2.582    -0.435    31.384     8.320
     2   1 H        0.861     0.145     1.435     1.877
     3   1 H        0.861     0.145     1.435     1.877
     4   1 H        0.861     0.145     1.435     1.877

 Mol. C6AA /au·bohr⁶  :         84.285725
 Mol. C8AA /au·bohr⁸  :       1501.467758
 Mol. α(0) /au        :         13.949714


Wiberg/Mayer (AO) data.
largest (>0.10) Wiberg bond orders for each atom

 ---------------------------------------------------------------------------
     #   Z sym  total        # sym  WBO       # sym  WBO       # sym  WBO
 ---------------------------------------------------------------------------
     1   7 N    2.935 --     4 H    0.978     3 H    0.978     2 H    0.978
     2   1 H    0.979 --     1 N    0.978
     3   1 H    0.979 --     1 N    0.978
     4   1 H    0.979 --     1 N    0.978
 ---------------------------------------------------------------------------

Topologies differ in total number of bonds
Writing topology from bond orders to xtbtopo.mol

molecular dipole:
                 x           y           z       tot (Debye)
 q only:        0.000      -0.000      -0.283
   full:        0.000      -0.000      -0.673       1.710
molecular quadrupole (traceless):
                xx          xy          yy          xz          yz          zz
 q only:        0.305       0.000       0.306      -0.000      -0.000      -0.611
  q+dip:        0.552       0.000       0.553      -0.000      -0.000      -1.105
   full:        0.687       0.000       0.688      -0.000      -0.000      -1.375

           -------------------------------------------------
          |               Frequency Printout                |
           -------------------------------------------------
 projected vibrational frequencies (cm⁻¹)
eigval :       -0.00    -0.00    -0.00     0.00     0.00     0.00
eigval :     1034.26  1554.36  1554.41  3612.76  3669.29  3669.82
 reduced masses (amu)
    1:      1.12    2:      4.17    3:      2.70    4:      2.52    5:      1.19    6:      1.13
    7:      1.19    8:      1.07    9:      1.07   10:      1.02   11:      1.09   12:      1.09
 IR intensities (km·mol⁻¹)
    1:     57.35    2:      2.84    3:      9.41    4:     18.45    5:      2.43    6:     62.15
    7:    235.83    8:     30.38    9:     30.35   10:      0.73   11:      3.81   12:      3.81
 Raman intensities (Ä⁴*amu⁻¹)
    1:      0.00    2:      0.00    3:      0.00    4:      0.00    5:      0.00    6:      0.00
    7:      0.00    8:      0.00    9:      0.00   10:      0.00   11:      0.00   12:      0.00
 output can be read by thermo (or use thermo option).
 writing <g98.out> molden fake output.
 recommended (thermochemical) frequency scaling factor: 1.0
           -------------------------------------------------
          |             Thermodynamic Functions             |
           -------------------------------------------------

Molecule has the following symmetry elements: (C3) 3*(sigma) 
It seems to be the C3v point group
c3v symmetry found (for desy threshold:  0.10E+00) used in thermo

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # frequencies                           6      :
          :  # imaginary freq.                       0      :
          :  linear?                             false      :
          :  only rotor calc.                    false      :
          :  symmetry                              c3v      :
          :  rotational number                       3      :
          :  scaling factor                  1.0000000      :
          :  rotor cutoff                   50.0000000 cm⁻¹ :
          :  imag. cutoff                  -20.0000000 cm⁻¹ :
          :.................................................:

    mode    ω/cm⁻¹     T·S(HO)/kcal·mol⁻¹    T·S(FR)/kcal·mol⁻¹   T·S(vib)
   ------------------------------------------------------------------------
   ------------------------------------------------------------------------

   temp. (K)  partition function   enthalpy   heat capacity  entropy
                                   cal/mol     cal/K/mol   cal/K/mol   J/K/mol
 298.15  VIB   1.01                   25.157      0.465      0.100
         ROT   67.2                  888.727      2.981     11.343
         INT   67.8                  913.885      3.446     11.443
         TR   0.215E+25             1481.212      4.968     34.441
         TOT                        2395.0970     8.4137    45.8846   191.9810

       T/K    H(0)-H(T)+PV         H(T)/Eh          T*S/Eh         G(T)/Eh
   ------------------------------------------------------------------------
    298.15    0.381683E-02    0.382055E-01    0.218012E-01    0.164043E-01
   ------------------------------------------------------------------------

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                  THERMODYNAMIC                  ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total free energy          -4.409332331595 Eh   ::
         ::.................................................::
         :: total energy               -4.425736621728 Eh   ::
         :: zero point energy           0.034388700005 Eh   ::
         :: G(RRHO) w/o ZPVE           -0.017984409871 Eh   ::
         :: G(RRHO) contrib.            0.016404290133 Eh   ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

           -------------------------------------------------
          | TOTAL ENERGY               -4.425736621728 Eh   |
          | TOTAL ENTHALPY             -4.387531091649 Eh   |
          | TOTAL FREE ENERGY          -4.409332331595 Eh   |
          | GRADIENT NORM               0.024207426523 Eh/α |
          | HOMO-LUMO GAP              12.611957953445 eV   |
           -------------------------------------------------
########################################################################
[WARNING] Runtime exception occurred
-1- hessian_numhess: Hessian on incompletely optimized geometry!
########################################################################

------------------------------------------------------------------------
 * finished run on 2026/10/20 at 17:01:44.381     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.014 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.013 sec
 * ratio c/w:     0.918 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.002 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.001 sec
 * ratio c/w:     0.611 speedup
 analytical hessian:
 * wall-time:     0 d,  0 h,  0 min,  0.006 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.006 sec
 * ratio c/w:     0.991 speedup

normal termination of xtb
