
                                 *****************
                                 * O   R   C   A *
                                 *****************

                                            #,                                       
                                            ###                                      
                                            ####                                     
                                            #####                                    
                                            ######                                   
                                           ########,                                 
                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ,####,    ,#,          
            ##       ##  ##   ,#'  ##            #'  '#       #'       ,# #          
            ##       ##  #######   ##           ,######,      #####,      #          
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,     #,   #      #          
             '#######'   ##     ##  '#######'  #'      '#     '####' #    #          



                #########################################################
                #                        -***-                          #
                #          Department of theory and spectroscopy        #
                #                                                       #
                #                      Frank Neese                      #
                #                                                       #
                #     Directorship, Architecture, Infrastructure        #
                #                    SHARK, DRIVERS                     #
                #        Core code/Algorithms in most modules           #
                #                                                       #
                #        Max Planck Institute fuer Kohlenforschung      #
                #                Kaiser Wilhelm Platz 1                 #
                #                 D-45470 Muelheim/Ruhr                 #
                #                      Germany                          #
                #                                                       #
                #                  All rights reserved                  #
                #                        -***-                          #
                #########################################################


                         Program Version 6.1.1  -  RELEASE   -
                                (GIT: $487d211c$)
                          ($2025-11-21 10:33:24 +0100$)


 With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]                               
  Daniel Aravena         : Magnetic Suceptibility                        
  Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
  Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum      
  Ute Becker             : All parallelization in ORCA, NUMFREQ, NUMCALC 
  Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD           
  Dmytro Bykov           : pre 5.0 version of the SCF Hessian            
  Marcos Casanova-Páez   : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD   
  Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE 
  Pauline Colinet        : FMM embedding                                 
  Dipayan Datta          : RHF DLPNO-CCSD density                        
  Achintya Kumar Dutta   : EOM-CC, STEOM-CC                              
  Nicolas Foglia         : Exact transition moments, OPA infrastructure, MCD improvements    
  Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI      
  Miquel Garcia-Rates    : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme 
  Tiago L. C. Gouveia    : GS-ROHF, GS-ROCIS                             
  Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization        
  Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods 
  Ingolf Harden          : AUTO-CI MPn and infrastructure                
  Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT 
  Lee Huntington         : MR-EOM, pCC                                   
  Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM     
  Riya Kayal             : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT 
  Emily Kempfer          : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
  Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 
  Axel Koslowski         : Symmetry handling                             
  Simone Kossmann        : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) 
  Lucas Lang             : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
  Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC        
  Spencer Leger          : CASSCF response                               
  Dagmar Lenk            : GEPOL surface, SMD, ORCA-2-JSON               
  Dimitrios Liakos       : Extrapolation schemes; Compound Job, Property file
  Dimitrios Manganas     : Further ROCIS development; embedding schemes. LFT, Crystal Embedding 
  Dimitrios Pantazis     : SARC Basis sets                               
  Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients 
  Taras Petrenko         : pre 6.0 DFT Hessian and TD-DFT gradient,  ECA, NRVS 
  Petra Pikulova         : Analytic Raman intensities                    
  Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient                 
  Shashank Vittal Rao    : ES-AILFT, MagRelax                            
  Christoph Reimann      : Effective Core Potentials                     
  Marius Retegan         : Local ZFS, SOC                                
  Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples 
  Michael Roemelt        : Original ROCIS implementation, recursive CI coupling coefficients
  Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density      
  Barbara Sandhoefer     : DKH picture change effects                    
  Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path                    
  Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
  Bernardo de Souza      : ESD, SOC TD-DFT                               
  Georgi L. Stoychev     : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C  
  Van Anh Tran           : RI-MP2 g-tensors                              
  Willem Van den Heuvel  : Paramagnetic NMR                              
  Zikuan Wang            : NOTCH, Electric field optimization            
  Frank Wennmohs         : Technical directorship and infrastructure     
  Hang Xu                : AUTO-CI-Response properties                   
                                                                         
[FACCTs GmbH]                                                            
  Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, 
  Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev                                                    
                                                                 
  APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,           
  DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, 
  MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,   
  Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR                                   
                                                                         
[Other institutions]                                                     
  V. Asgeirsson          : NEB                                           
  Christoph Bannwarth    : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3        
  Giovanni Bistoni       : ETS/NOCV, ADLD/ADEX, COVALED                  
  Martin Brehm           : Molecular dynamics                            
  Ronald Cardenas        : ETS/NOCV                                      
  Martina Colucci        : COVALED                                       
  Sebastian Ehlert       : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets  
  Marvin Friede          : D4 for Fr, Ra, Ac-Lr                          
  Lars Goerigk           : TD-DFT with DH, B97 family of functionals     
  Stefan Grimme          : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF 
  Waldemar Hujo          : DFT-NL                                        
  H. Jonsson             : NEB                                           
  Holger Kruse           : gCP                                           
  Marcel Mueller         : wB97X-3c, vDZP basis set                      
  Hagen Neugebauer       : wr2SCAN, Native XTB                           
  Gianluca Regni         : ADLD/ADEX                                     
  Tobias Risthaus        : pre 6.0 range-separated hybrid DFT and stability analysis
  Lukas Wittmann         : regularized MP2, r2SCAN double-hybrids, wr2SCAN        
                                                                         
We gratefully acknowledge several colleagues who have allowed us to      
interface, adapt or use parts of their codes:                            
  Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods 
  Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG                   
  Ulf Ekstrom                                   : XCFun DFT Library      
  Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
  Frank Weinhold                                : gennbo (NPA and NBO analysis)           
  Simon Mueller                                 : openCOSMO-RS                            
  Christopher J. Cramer and Donald G. Truhlar   : smd solvation model                     
  S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library                           
  Liviu Ungur et al                             : ANISO software                          


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 7.0.0
 For citations please refer to: https://libxc.gitlab.io

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.29  USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED
        Core in use  :  Haswell
   Copyright (c) 2011-2014, The OpenBLAS Project


  ***********************************
  * Starting time: Sat Jul 25 02:31:08 2026
  * Host name:     ENGR301476L
  * Process ID:    924758
  * Working dir.:  /tmp/tmpe8h3x0f3
  ***********************************



***************************************
The coordinates will be read from file: geometry.xyz
***************************************


Your calculation utilizes the semiempirical GFN2-xTB method
Please cite in your paper:
Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652.
   

================================================================================

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: Geometry Optimization
  ===> : Switching off AutoStart
         For restart on a previous wavefunction, please use MOREAD

WARNING: Found dipole moment calculation with XTB calculation
  ===> : Switching off dipole moment calculation


================================================================================
                                       INPUT FILE
================================================================================
NAME = orca.inp
|  1> ! xtb
|  2> ! opt
|  3> 
|  4> * xyzfile 0 2 geometry.xyz
|  5> 
|  6>                          ****END OF INPUT****
================================================================================

                       *****************************
                       * Geometry Optimization Run *
                       *****************************

Geometry optimization settings:
Update method            Update   .... BFGS
Choice of coordinates    CoordSys .... (2022) Redundant Internals
Initial Hessian          InHess   .... Almloef's Model
Max. no of cycles        MaxIter  .... 50

Convergence Tolerances:
Energy Change            TolE     ....  5.0000e-06 Eh
Max. Gradient            TolMAXG  ....  3.0000e-04 Eh/bohr
RMS Gradient             TolRMSG  ....  1.0000e-04 Eh/bohr
Max. Displacement        TolMAXD  ....  4.0000e-03 bohr
RMS Displacement         TolRMSD  ....  2.0000e-03 bohr
Strict Convergence                .... False

------------------------------------------------------------------------------
                        ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------

The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates   ...  (2022 redundants) done
Evaluating the initial hessian          ...  (Almloef) done
Evaluating the coordinates              ...  done
Calculating the B-matrix                .... done
Calculating the G-matrix                .... done
The number of degrees of freedom        ....    7

    -----------------------------------------------------------------
                    Redundant Internal Coordinates


    -----------------------------------------------------------------
         Definition                    Initial Value    Approx d2E/dq
    -----------------------------------------------------------------
      1. B(H   1,C   0)                  1.0677         0.390902   
      2. B(H   2,C   0)                  1.0677         0.390902   
      3. B(H   3,C   0)                  1.0677         0.390905   
      4. A(H   1,C   0,H   3)          109.7021         0.298480   
      5. A(H   2,C   0,H   3)          109.7021         0.298480   
      6. A(H   1,C   0,H   2)          109.7020         0.298480   
      7. I(H   1,H   3,H   2,C   0)    -54.1551         0.010000   
    -----------------------------------------------------------------

Number of atoms                         .... 4
Number of degrees of freedom            .... 7


         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   1            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     0.000000   -0.000000   -0.070758
  H     0.638177    0.780290    0.281052
  H    -0.994840    0.162535    0.281052
  H     0.356661   -0.942822    0.281053

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011    0.000000   -0.000001   -0.133713
   1 H   1.0000    0     1.008    1.205981    1.474535    0.531112
   2 H   1.0000    0     1.008   -1.879975    0.307146    0.531111
   3 H   1.0000    0     1.008    0.673991   -1.781675    0.531114

      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/07/25 at 02:31:08.468     
   ID    Z sym.   atoms
    1    6 C      1
    2    1 H      2-4

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

          program call               : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000
          calculation namespace      : orca
          coordinate file            : orca_XTB.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                         7          :
          :  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                  1          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -3.6053051 -0.360531E+01  0.461E+00   14.84       0.0  T
   2     -3.6130135 -0.770838E-02  0.276E+00   15.09       1.0  T
   3     -3.6133433 -0.329733E-03  0.724E-01   15.11       1.0  T
   4     -3.6134649 -0.121605E-03  0.106E-01   15.00       1.0  T
   5     -3.6134616  0.330646E-05  0.490E-02   15.01       1.0  T
   6     -3.6134655 -0.395396E-05  0.186E-03   15.00      26.9  T
   7     -3.6134655 -0.326543E-08  0.694E-04   15.00      72.0  T
   8     -3.6134655 -0.605047E-09  0.731E-06   15.00    6843.3  T
   9     -3.6134655 -0.723865E-13  0.719E-07   15.00   69526.5  T

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

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5814553             -15.8222
         2        2.0000           -0.4726983             -12.8628
         3        2.0000           -0.4726981             -12.8628
         4        1.0000           -0.3540965              -9.6355 (HOMO)
         5                          0.1971458               5.3646 (LUMO)
         6                          0.2463856               6.7045
         7                          0.2463884               6.7046
      -------------------------------------------------------------
                  HL-Gap            0.5512423 Eh           15.0001 eV
             Fermi-level           -0.2459363 Eh           -6.6923 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.006 sec
 SCC setup                      ...        0 min,  0.000 sec (  1.257%)
 Dispersion                     ...        0 min,  0.000 sec (  0.440%)
 classical contributions        ...        0 min,  0.000 sec (  0.154%)
 integral evaluation            ...        0 min,  0.000 sec (  1.321%)
 iterations                     ...        0 min,  0.006 sec ( 93.422%)
 molecular gradient             ...        0 min,  0.000 sec (  2.319%)
 printout                       ...        0 min,  0.000 sec (  0.865%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -3.553311205512 Eh    ::
         :: gradient norm              0.040631476537 Eh/a0 ::
         :: HOMO-LUMO gap             15.000066642686 eV    ::
         ::.................................................::
         :: SCC energy                -3.613465512421 Eh    ::
         :: -> isotropic ES            0.001271439040 Eh    ::
         :: -> anisotropic ES          0.001900129327 Eh    ::
         :: -> anisotropic XC          0.004868391035 Eh    ::
         :: -> dispersion             -0.000471222987 Eh    ::
         :: repulsion energy           0.060154306909 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::


Property printout bound to 'properties.out'

           -------------------------------------------------
          | TOTAL ENERGY               -3.553311205512 Eh   |
          | GRADIENT NORM               0.040631476537 Eh/α |
          | HOMO-LUMO GAP              15.000066642686 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/07/25 at 02:31:08.480     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.011 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.007 sec
 * ratio c/w:     0.594 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.006 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.002 sec
 * ratio c/w:     0.329 speedup


-------------------------   --------------------
FINAL SINGLE POINT ENERGY        -3.553311205510
-------------------------   --------------------


-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Total Dipole Moment    :      0.00000       0.00000       0.23500
                        -----------------------------------------
Magnitude (a.u.)       :      0.23500
Magnitude (Debye)      :      0.59732


------------------
CARTESIAN GRADIENT
------------------

   1   C   :    0.000000516   -0.000001167   -0.030188362
   2   H   :   -0.007630336   -0.009329352    0.010062912
   3   H   :    0.011894566   -0.001943212    0.010062938
   4   H   :   -0.004264746    0.011273730    0.010062512

Difference to translation invariance:
           :    0.0000000000    0.0000000000   -0.0000000000

Difference to rotation invariance:
           :    0.0000000000    0.0000000000    0.0000000000

Norm of the Cartesian gradient     ...    0.0406314765
RMS gradient                       ...    0.0117292970
MAX gradient                       ...    0.0301883616
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   4
Number of internal coordinates          ....   7
Current Energy                          ....    -3.553311206 Eh
Current gradient norm                   ....     0.040631477 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Evaluating the initial hessian          ....  (Almloef) done
Projecting the Hessian                  .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.970808312
Lowest eigenvalues of augmented Hessian:
 -0.007089921  0.103514502  0.298479682  0.299019236  0.390902150
Length of the computed step             ....  0.247069033
The final length of the internal step   ....  0.247069033
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0933833167
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0518802688 RMS(Int)=    0.0926420756
 Iter   5:  RMS(Cart)=    0.0000001273 RMS(Int)=    0.0000002623
done
Storing new coordinates                 .... done

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          RMS gradient        0.0118975837            0.0001000000      NO
          MAX gradient        0.0210358014            0.0003000000      NO
          RMS step            0.0933833167            0.0020000000      NO
          MAX step            0.2011891865            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0107      Max(Angles)    4.81
          Max(Dihed)        0.00      Max(Improp)   11.53
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,C   0)                1.0677 -0.008063  0.0107    1.0784   
     2. B(H   2,C   0)                1.0677 -0.008063  0.0107    1.0784   
     3. B(H   3,C   0)                1.0677 -0.008064  0.0107    1.0784   
     4. A(H   1,C   0,H   3)          109.70 -0.006199    4.49    114.19   
     5. A(H   2,C   0,H   3)          109.70 -0.016626    4.81    114.51   
     6. A(H   1,C   0,H   2)          109.70 -0.006199    4.49    114.19   
     7. I(H   1,H   3,H   2,C   0)    -54.16 -0.021036   11.53    -42.63   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 7.849 %)
Internal coordinates            :      0.000 s ( 2.907 %)
B/P matrices and projection     :      0.000 s (29.070 %)
Hessian update/contruction      :      0.000 s (13.953 %)
Making the step                 :      0.000 s (21.802 %)
Converting the step to Cartesian:      0.000 s ( 8.140 %)
Storing new data                :      0.000 s ( 4.360 %)
Checking convergence            :      0.000 s ( 4.360 %)
Final printing                  :      0.000 s ( 7.558 %)
Total time                      :      0.000 s

Time for energy+gradient        :      0.016 s
Time for complete geometry iter :      0.016 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   2            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C    -0.000992   -0.001213   -0.010225
  H     0.659738    0.806652    0.261239
  H    -1.030526    0.170736    0.260692
  H     0.371779   -0.976172    0.260694

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011   -0.001875   -0.002292   -0.019323
   1 H   1.0000    0     1.008    1.246724    1.524351    0.493670
   2 H   1.0000    0     1.008   -1.947411    0.322645    0.492637
   3 H   1.0000    0     1.008    0.702560   -1.844698    0.492640

      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/07/25 at 02:31:08.485     
   ID    Z sym.   atoms
    1    6 C      1
    2    1 H      2-4

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

          program call               : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000
          calculation namespace      : orca
          coordinate file            : orca_XTB.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

q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   7          :
          :  # atomic orbitals                   7          :
          :  # shells                            5          :
          :  # electrons                         7          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                       true          :
          :  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                  1          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -3.6138174 -0.361382E+01  0.603E-01   13.55       0.0  T
   2     -3.6138242 -0.677110E-05  0.358E-01   13.54       1.0  T
   3     -3.6138280 -0.384552E-05  0.257E-02   13.52       1.9  T
   4     -3.6138280 -0.788714E-08  0.227E-03   13.52      22.0  T
   5     -3.6138280 -0.759587E-09  0.319E-04   13.52     156.9  T
   6     -3.6138280 -0.888623E-11  0.140E-04   13.52     358.4  T
   7     -3.6138280 -0.489386E-12  0.299E-06   13.52   16715.0  T

   *** convergence criteria satisfied after 7 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5756768             -15.6650
         2        2.0000           -0.4728995             -12.8683
         3        2.0000           -0.4723635             -12.8537
         4        1.0000           -0.3458033              -9.4098 (HOMO)
         5                          0.1511742               4.1137 (LUMO)
         6                          0.2472205               6.7272
         7                          0.2504031               6.8138
      -------------------------------------------------------------
                  HL-Gap            0.4969775 Eh           13.5234 eV
             Fermi-level           -0.2531990 Eh           -6.8899 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.003 sec
 SCC setup                      ...        0 min,  0.000 sec (  2.692%)
 Dispersion                     ...        0 min,  0.000 sec (  0.462%)
 classical contributions        ...        0 min,  0.000 sec (  0.262%)
 integral evaluation            ...        0 min,  0.000 sec (  2.492%)
 iterations                     ...        0 min,  0.003 sec ( 88.162%)
 molecular gradient             ...        0 min,  0.000 sec (  3.941%)
 printout                       ...        0 min,  0.000 sec (  1.622%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -3.558536150790 Eh    ::
         :: gradient norm              0.026837629412 Eh/a0 ::
         :: HOMO-LUMO gap             13.523446655448 eV    ::
         ::.................................................::
         :: SCC energy                -3.613828042248 Eh    ::
         :: -> isotropic ES            0.001336799548 Eh    ::
         :: -> anisotropic ES          0.001735674669 Eh    ::
         :: -> anisotropic XC          0.005454741803 Eh    ::
         :: -> dispersion             -0.000469849071 Eh    ::
         :: repulsion energy           0.055291891458 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::


Property printout bound to 'properties.out'

           -------------------------------------------------
          | TOTAL ENERGY               -3.558536150790 Eh   |
          | GRADIENT NORM               0.026837629412 Eh/α |
          | HOMO-LUMO GAP              13.523446655448 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/07/25 at 02:31:08.496     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.011 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.008 sec
 * ratio c/w:     0.702 speedup
 SCF:
 * wall-time:     0 d,  0 h,  0 min,  0.004 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.002 sec
 * ratio c/w:     0.553 speedup


-------------------------   --------------------
FINAL SINGLE POINT ENERGY        -3.558536150790
-------------------------   --------------------


-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Total Dipole Moment    :      0.00000       0.00100       0.19500
                        -----------------------------------------
Magnitude (a.u.)       :      0.19500
Magnitude (Debye)      :      0.49566


------------------
CARTESIAN GRADIENT
------------------

   1   C   :   -0.000330885   -0.000404997   -0.023207598
   2   H   :    0.000295812    0.000361808    0.007795676
   3   H   :   -0.000682584    0.000594191    0.007705992
   4   H   :    0.000717657   -0.000551003    0.007705929

Difference to translation invariance:
           :    0.0000000000   -0.0000000000   -0.0000000000

Difference to rotation invariance:
           :    0.0000000004   -0.0000000004   -0.0000000000

Norm of the Cartesian gradient     ...    0.0268376294
RMS gradient                       ...    0.0077473563
MAX gradient                       ...    0.0232075976
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   4
Number of internal coordinates          ....   7
Current Energy                          ....    -3.558536151 Eh
Current gradient norm                   ....     0.026837629 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.959682229
Lowest eigenvalues of augmented Hessian:
 -0.004393582  0.050187164  0.291630350  0.298479682  0.390898029
Length of the computed step             ....  0.292896128
The final length of the internal step   ....  0.292896128
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.1107043306
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0523720654 RMS(Int)=    0.1101082768
 Iter   5:  RMS(Cart)=    0.0000005438 RMS(Int)=    0.0000008477
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.002385250
Previously predicted energy change      ....    -0.003761356
Actually observed energy change         ....    -0.005224945
Ratio of predicted to observed change   ....     1.389112119
New trust radius                        ....     0.300000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0052249453            0.0000050000      NO
          RMS gradient        0.0059887395            0.0001000000      NO
          MAX gradient        0.0129251213            0.0003000000      NO
          RMS step            0.1107043306            0.0020000000      NO
          MAX step            0.2503504529            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0050      Max(Angles)    5.03
          Max(Dihed)        0.00      Max(Improp)   14.34
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,C   0)                1.0784  0.002415 -0.0043    1.0741   
     2. B(H   2,C   0)                1.0784  0.002682 -0.0050    1.0734   
     3. B(H   3,C   0)                1.0784  0.002682 -0.0050    1.0734   
     4. A(H   1,C   0,H   3)          113.72 -0.002777    5.03    118.75   
     5. A(H   2,C   0,H   3)          114.27 -0.006953    4.95    119.22   
     6. A(H   1,C   0,H   2)          113.72 -0.002778    5.03    118.75   
     7. I(H   1,H   3,H   2,C   0)    -42.16 -0.012925   14.34    -27.81   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 6.462 %)
Internal coordinates            :      0.000 s ( 2.769 %)
B/P matrices and projection     :      0.000 s (32.308 %)
Hessian update/contruction      :      0.000 s (28.000 %)
Making the step                 :      0.000 s ( 8.923 %)
Converting the step to Cartesian:      0.000 s ( 5.231 %)
Storing new data                :      0.000 s ( 4.000 %)
Checking convergence            :      0.000 s ( 4.923 %)
Final printing                  :      0.000 s ( 7.385 %)
Total time                      :      0.000 s

Time for energy+gradient        :      0.015 s
Time for complete geometry iter :      0.016 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   3            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C    -0.001713   -0.002094    0.067503
  H     0.669910    0.819089    0.235637
  H    -1.047199    0.174729    0.234629
  H     0.379000   -0.991722    0.234631

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011   -0.003237   -0.003956    0.127563
   1 H   1.0000    0     1.008    1.265946    1.547854    0.445289
   2 H   1.0000    0     1.008   -1.978919    0.330191    0.443385
   3 H   1.0000    0     1.008    0.716207   -1.874082    0.443388

      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/07/25 at 02:31:08.500     
   ID    Z sym.   atoms
    1    6 C      1
    2    1 H      2-4

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

          program call               : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000
          calculation namespace      : orca
          coordinate file            : orca_XTB.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

q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   7          :
          :  # atomic orbitals                   7          :
          :  # shells                            5          :
          :  # electrons                         7          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                       true          :
          :  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                  1          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -3.6188292 -0.361883E+01  0.486E-01   12.87       0.0  T
   2     -3.6188430 -0.138084E-04  0.280E-01   12.85       1.0  T
   3     -3.6188455 -0.254212E-05  0.293E-02   12.84       1.7  T
   4     -3.6188457 -0.194275E-06  0.849E-03   12.84       5.9  T
   5     -3.6188457 -0.117741E-08  0.249E-04   12.84     201.2  T
   6     -3.6188457 -0.539604E-10  0.113E-04   12.84     443.1  T
   7     -3.6188457 -0.248690E-13  0.102E-06   12.84   49066.4  T

   *** convergence criteria satisfied after 7 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5724297             -15.5766
         2        2.0000           -0.4734967             -12.8845
         3        2.0000           -0.4726451             -12.8613
         4        1.0000           -0.3374188              -9.1816 (HOMO)
         5                          0.1346060               3.6628 (LUMO)
         6                          0.2723353               7.4106
         7                          0.2787195               7.5843
      -------------------------------------------------------------
                  HL-Gap            0.4720248 Eh           12.8444 eV
             Fermi-level           -0.2532192 Eh           -6.8904 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.003 sec
 SCC setup                      ...        0 min,  0.000 sec (  2.328%)
 Dispersion                     ...        0 min,  0.000 sec (  0.484%)
 classical contributions        ...        0 min,  0.000 sec (  0.297%)
 integral evaluation            ...        0 min,  0.000 sec (  2.617%)
 iterations                     ...        0 min,  0.003 sec ( 87.978%)
 molecular gradient             ...        0 min,  0.000 sec (  4.000%)
 printout                       ...        0 min,  0.000 sec (  1.930%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -3.561608814023 Eh    ::
         :: gradient norm              0.012626116866 Eh/a0 ::
         :: HOMO-LUMO gap             12.844448876917 eV    ::
         ::.................................................::
         :: SCC energy                -3.618845696929 Eh    ::
         :: -> isotropic ES            0.001539424235 Eh    ::
         :: -> anisotropic ES          0.001490192214 Eh    ::
         :: -> anisotropic XC          0.005761755617 Eh    ::
         :: -> dispersion             -0.000467266356 Eh    ::
         :: repulsion energy           0.057236882906 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::


Property printout bound to 'properties.out'

           -------------------------------------------------
          | TOTAL ENERGY               -3.561608814023 Eh   |
          | GRADIENT NORM               0.012626116866 Eh/α |
          | HOMO-LUMO GAP              12.844448876917 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/07/25 at 02:31:08.509     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.009 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.007 sec
 * ratio c/w:     0.767 speedup
 SCF:
 * 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:     0.526 speedup


-------------------------   --------------------
FINAL SINGLE POINT ENERGY        -3.561608814020
-------------------------   --------------------


-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Total Dipole Moment    :      0.00000       0.00100       0.13100
                        -----------------------------------------
Magnitude (a.u.)       :      0.13100
Magnitude (Debye)      :      0.33299


------------------
CARTESIAN GRADIENT
------------------

   1   C   :   -0.000785255   -0.000959826   -0.010503367
   2   H   :    0.001136178    0.001389241    0.003609059
   3   H   :   -0.001663816    0.001002686    0.003447135
   4   H   :    0.001312894   -0.001432101    0.003447173

Difference to translation invariance:
           :   -0.0000000000   -0.0000000000    0.0000000000

Difference to rotation invariance:
           :    0.0000000000   -0.0000000000   -0.0000000000

Norm of the Cartesian gradient     ...    0.0126261169
RMS gradient                       ...    0.0036448460
MAX gradient                       ...    0.0105033674
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   4
Number of internal coordinates          ....   7
Current Energy                          ....    -3.561608814 Eh
Current gradient norm                   ....     0.012626117 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.976086964
Lowest eigenvalues of augmented Hessian:
 -0.001495589  0.029545280  0.294067046  0.298479682  0.390903337
Length of the computed step             ....  0.222705977
The final length of the internal step   ....  0.222705977
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0841749471
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0375142639 RMS(Int)=    0.0838010142
 Iter   5:  RMS(Cart)=    0.0000001023 RMS(Int)=    0.0000001428
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.000784884
Previously predicted energy change      ....    -0.002385250
Actually observed energy change         ....    -0.003072663
Ratio of predicted to observed change   ....     1.288193561
New trust radius                        ....     0.300000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0030726632            0.0000050000      NO
          RMS gradient        0.0028615986            0.0001000000      NO
          MAX gradient        0.0061118770            0.0003000000      NO
          RMS step            0.0841749471            0.0020000000      NO
          MAX step            0.2058473271            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0061      Max(Angles)    2.84
          Max(Dihed)        0.00      Max(Improp)   11.79
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,C   0)                1.0741  0.002338 -0.0059    1.0682   
     2. B(H   2,C   0)                1.0734  0.002322 -0.0061    1.0674   
     3. B(H   3,C   0)                1.0734  0.002323 -0.0061    1.0674   
     4. A(H   1,C   0,H   3)          117.30 -0.001067    2.84    120.14   
     5. A(H   2,C   0,H   3)          118.23 -0.001199    2.52    120.75   
     6. A(H   1,C   0,H   2)          117.30 -0.001067    2.84    120.14   
     7. I(H   1,H   3,H   2,C   0)    -26.66 -0.006112   11.79    -14.87   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 8.182 %)
Internal coordinates            :      0.000 s ( 3.636 %)
B/P matrices and projection     :      0.000 s (31.818 %)
Hessian update/contruction      :      0.000 s (19.545 %)
Making the step                 :      0.000 s (10.909 %)
Converting the step to Cartesian:      0.000 s ( 5.455 %)
Storing new data                :      0.000 s ( 5.000 %)
Checking convergence            :      0.000 s ( 5.909 %)
Final printing                  :      0.000 s ( 9.091 %)
Total time                      :      0.000 s

Time for energy+gradient        :      0.013 s
Time for complete geometry iter :      0.013 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   4            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C    -0.001421   -0.001736    0.126546
  H     0.672496    0.822250    0.216044
  H    -1.050434    0.174438    0.214904
  H     0.379357   -0.994950    0.214906

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011   -0.002684   -0.003280    0.239138
   1 H   1.0000    0     1.008    1.270833    1.553827    0.408264
   2 H   1.0000    0     1.008   -1.985032    0.329641    0.406110
   3 H   1.0000    0     1.008    0.716881   -1.880182    0.406113

      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/07/25 at 02:31:08.515     
   ID    Z sym.   atoms
    1    6 C      1
    2    1 H      2-4

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

          program call               : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000
          calculation namespace      : orca
          coordinate file            : orca_XTB.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

q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   7          :
          :  # atomic orbitals                   7          :
          :  # shells                            5          :
          :  # electrons                         7          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                       true          :
          :  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                  1          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -3.6225064 -0.362251E+01  0.254E-01   12.70       0.0  T
   2     -3.6225128 -0.639036E-05  0.146E-01   12.69       1.0  T
   3     -3.6225140 -0.120458E-05  0.191E-02   12.69       2.6  T
   4     -3.6225141 -0.950646E-07  0.531E-03   12.69       9.4  T
   5     -3.6225141 -0.453112E-09  0.120E-04   12.69     417.0  T
   6     -3.6225141 -0.104681E-10  0.558E-05   12.69     896.0  T

   *** convergence criteria satisfied after 6 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5714360             -15.5496
         2        2.0000           -0.4737803             -12.8922
         3        2.0000           -0.4730970             -12.8736
         4        1.0000           -0.3333908              -9.0720 (HOMO)
         5                          0.1330564               3.6207 (LUMO)
         6                          0.2922249               7.9518
         7                          0.2980018               8.1090
      -------------------------------------------------------------
                  HL-Gap            0.4664472 Eh           12.6927 eV
             Fermi-level           -0.2517055 Eh           -6.8493 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.003 sec
 SCC setup                      ...        0 min,  0.000 sec (  2.964%)
 Dispersion                     ...        0 min,  0.000 sec (  0.520%)
 classical contributions        ...        0 min,  0.000 sec (  0.326%)
 integral evaluation            ...        0 min,  0.000 sec (  2.607%)
 iterations                     ...        0 min,  0.003 sec ( 87.470%)
 molecular gradient             ...        0 min,  0.000 sec (  4.104%)
 printout                       ...        0 min,  0.000 sec (  1.660%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -3.562634207884 Eh    ::
         :: gradient norm              0.004992097282 Eh/a0 ::
         :: HOMO-LUMO gap             12.692674833383 eV    ::
         ::.................................................::
         :: SCC energy                -3.622514083935 Eh    ::
         :: -> isotropic ES            0.001667396756 Eh    ::
         :: -> anisotropic ES          0.001349752406 Eh    ::
         :: -> anisotropic XC          0.005829690272 Eh    ::
         :: -> dispersion             -0.000465715271 Eh    ::
         :: repulsion energy           0.059879876050 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::


Property printout bound to 'properties.out'

           -------------------------------------------------
          | TOTAL ENERGY               -3.562634207884 Eh   |
          | GRADIENT NORM               0.004992097282 Eh/α |
          | HOMO-LUMO GAP              12.692674833383 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/07/25 at 02:31:08.527     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.011 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.008 sec
 * ratio c/w:     0.745 speedup
 SCF:
 * 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:     0.532 speedup


-------------------------   --------------------
FINAL SINGLE POINT ENERGY        -3.562634207880
-------------------------   --------------------


-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Total Dipole Moment    :      0.00000       0.00000       0.07200
                        -----------------------------------------
Magnitude (a.u.)       :      0.07200
Magnitude (Debye)      :      0.18301


------------------
CARTESIAN GRADIENT
------------------

   1   C   :   -0.000756540   -0.000924817   -0.004053865
   2   H   :   -0.000251377   -0.000307368    0.001409696
   3   H   :    0.000717212    0.000441713    0.001322079
   4   H   :    0.000290705    0.000790471    0.001322090

Difference to translation invariance:
           :    0.0000000000    0.0000000000    0.0000000000

Difference to rotation invariance:
           :    0.0000000015   -0.0000000012   -0.0000000000

Norm of the Cartesian gradient     ...    0.0049920973
RMS gradient                       ...    0.0014410944
MAX gradient                       ...    0.0040538646
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   4
Number of internal coordinates          ....   7
Current Energy                          ....    -3.562634208 Eh
Current gradient norm                   ....     0.004992097 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.987705014
Lowest eigenvalues of augmented Hessian:
 -0.000440806  0.017485456  0.295386614  0.298479682  0.390903376
Length of the computed step             ....  0.158275149
The final length of the internal step   ....  0.158275149
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0598223833
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0264480329 RMS(Int)=    0.0595080996
 Iter   5:  RMS(Cart)=    0.0000000109 RMS(Int)=    0.0000000160
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.000225924
Previously predicted energy change      ....    -0.000784884
Actually observed energy change         ....    -0.001025394
Ratio of predicted to observed change   ....     1.306427542
New trust radius                        ....     0.300000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0010253939            0.0000050000      NO
          RMS gradient        0.0011212201            0.0001000000      NO
          MAX gradient        0.0027606828            0.0003000000      NO
          RMS step            0.0598223833            0.0020000000      NO
          MAX step            0.1538585156            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0018      Max(Angles)    1.34
          Max(Dihed)        0.00      Max(Improp)    8.82
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,C   0)                1.0682 -0.000278 -0.0018    1.0664   
     2. B(H   2,C   0)                1.0674 -0.000523 -0.0014    1.0660   
     3. B(H   3,C   0)                1.0674 -0.000522 -0.0014    1.0660   
     4. A(H   1,C   0,H   3)          119.06 -0.000501    1.34    120.40   
     5. A(H   2,C   0,H   3)          119.82  0.000230    0.92    120.74   
     6. A(H   1,C   0,H   2)          119.06 -0.000501    1.34    120.40   
     7. I(H   1,H   3,H   2,C   0)    -14.31 -0.002761    8.82     -5.50   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 6.810 %)
Internal coordinates            :      0.000 s ( 3.226 %)
B/P matrices and projection     :      0.000 s (31.183 %)
Hessian update/contruction      :      0.000 s (17.563 %)
Making the step                 :      0.000 s (15.771 %)
Converting the step to Cartesian:      0.000 s ( 5.376 %)
Storing new data                :      0.000 s ( 4.659 %)
Checking convergence            :      0.000 s ( 5.018 %)
Final printing                  :      0.000 s ( 9.677 %)
Total time                      :      0.000 s

Time for energy+gradient        :      0.016 s
Time for complete geometry iter :      0.017 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   5            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C    -0.000687   -0.000839    0.168404
  H     0.674130    0.824248    0.202107
  H    -1.051838    0.173171    0.200943
  H     0.378394   -0.996577    0.200945

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011   -0.001299   -0.001586    0.318238
   1 H   1.0000    0     1.008    1.273921    1.557603    0.381927
   2 H   1.0000    0     1.008   -1.987685    0.327247    0.379728
   3 H   1.0000    0     1.008    0.715061   -1.883258    0.379731

      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/07/25 at 02:31:08.531     
   ID    Z sym.   atoms
    1    6 C      1
    2    1 H      2-4

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

          program call               : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000
          calculation namespace      : orca
          coordinate file            : orca_XTB.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

q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   7          :
          :  # atomic orbitals                   7          :
          :  # shells                            5          :
          :  # electrons                         7          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                       true          :
          :  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                  1          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -3.6234961 -0.362350E+01  0.144E-01   12.62       0.0  T
   2     -3.6234976 -0.152384E-05  0.846E-02   12.61       1.0  T
   3     -3.6234982 -0.562654E-06  0.835E-03   12.61       6.0  T
   4     -3.6234982 -0.137408E-07  0.335E-03   12.61      14.9  T
   5     -3.6234982 -0.255615E-09  0.686E-05   12.61     728.8  T
   6     -3.6234982 -0.642153E-12  0.387E-05   12.61    1291.2  T

   *** convergence criteria satisfied after 6 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5709980             -15.5376
         2        2.0000           -0.4736687             -12.8892
         3        2.0000           -0.4733427             -12.8803
         4        1.0000           -0.3319566              -9.0330 (HOMO)
         5                          0.1316030               3.5811 (LUMO)
         6                          0.2996218               8.1531
         7                          0.3024972               8.2314
      -------------------------------------------------------------
                  HL-Gap            0.4635596 Eh           12.6141 eV
             Fermi-level           -0.2514132 Eh           -6.8413 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.003 sec
 SCC setup                      ...        0 min,  0.000 sec (  2.448%)
 Dispersion                     ...        0 min,  0.000 sec (  0.491%)
 classical contributions        ...        0 min,  0.000 sec (  0.283%)
 integral evaluation            ...        0 min,  0.000 sec (  2.547%)
 iterations                     ...        0 min,  0.003 sec ( 87.296%)
 molecular gradient             ...        0 min,  0.000 sec (  4.679%)
 printout                       ...        0 min,  0.000 sec (  1.848%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -3.562921644629 Eh    ::
         :: gradient norm              0.002491811673 Eh/a0 ::
         :: HOMO-LUMO gap             12.614098653170 eV    ::
         ::.................................................::
         :: SCC energy                -3.623498163149 Eh    ::
         :: -> isotropic ES            0.001710511934 Eh    ::
         :: -> anisotropic ES          0.001308763939 Eh    ::
         :: -> anisotropic XC          0.005865654732 Eh    ::
         :: -> dispersion             -0.000465194653 Eh    ::
         :: repulsion energy           0.060576518521 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::


Property printout bound to 'properties.out'

           -------------------------------------------------
          | TOTAL ENERGY               -3.562921644629 Eh   |
          | GRADIENT NORM               0.002491811673 Eh/α |
          | HOMO-LUMO GAP              12.614098653170 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/07/25 at 02:31:08.539     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.008 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.006 sec
 * ratio c/w:     0.767 speedup
 SCF:
 * 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:     0.525 speedup


-------------------------   --------------------
FINAL SINGLE POINT ENERGY        -3.562921644630
-------------------------   --------------------


-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Total Dipole Moment    :      0.00000       0.00000       0.02700
                        -----------------------------------------
Magnitude (a.u.)       :      0.02700
Magnitude (Debye)      :      0.06863


------------------
CARTESIAN GRADIENT
------------------

   1   C   :   -0.000388887   -0.000475471   -0.001328617
   2   H   :   -0.000596418   -0.000729275    0.000453501
   3   H   :    0.001135480    0.000076593    0.000437559
   4   H   :   -0.000150176    0.001128153    0.000437558

Difference to translation invariance:
           :    0.0000000000   -0.0000000000   -0.0000000000

Difference to rotation invariance:
           :    0.0000000007   -0.0000000006   -0.0000000000

Norm of the Cartesian gradient     ...    0.0024918117
RMS gradient                       ...    0.0007193241
MAX gradient                       ...    0.0013286170
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   4
Number of internal coordinates          ....   7
Current Energy                          ....    -3.562921645 Eh
Current gradient norm                   ....     0.002491812 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.996921840
Lowest eigenvalues of augmented Hessian:
 -0.000080892  0.011869122  0.287484836  0.298479682  0.390760214
Length of the computed step             ....  0.078643895
The final length of the internal step   ....  0.078643895
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0297245983
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0132097600 RMS(Int)=    0.0296184184
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.000040696
Previously predicted energy change      ....    -0.000225924
Actually observed energy change         ....    -0.000287437
Ratio of predicted to observed change   ....     1.272270201
New trust radius                        ....     0.300000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0002874367            0.0000050000      NO
          RMS gradient        0.0007851740            0.0001000000      NO
          MAX gradient        0.0010938896            0.0003000000      NO
          RMS step            0.0297245983            0.0020000000      NO
          MAX step            0.0780131196            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0009      Max(Angles)    0.38
          Max(Dihed)        0.00      Max(Improp)    4.47
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,C   0)                1.0664 -0.000927  0.0005    1.0669   
     2. B(H   2,C   0)                1.0660 -0.001094  0.0009    1.0668   
     3. B(H   3,C   0)                1.0660 -0.001094  0.0009    1.0668   
     4. A(H   1,C   0,H   3)          119.78 -0.000192    0.38    120.17   
     5. A(H   2,C   0,H   3)          120.15  0.000284    0.10    120.25   
     6. A(H   1,C   0,H   2)          119.78 -0.000192    0.38    120.17   
     7. I(H   1,H   3,H   2,C   0)     -5.32 -0.000953    4.47     -0.85   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 7.197 %)
Internal coordinates            :      0.000 s ( 3.409 %)
B/P matrices and projection     :      0.000 s (32.576 %)
Hessian update/contruction      :      0.000 s (17.045 %)
Making the step                 :      0.000 s (15.530 %)
Converting the step to Cartesian:      0.000 s ( 4.167 %)
Storing new data                :      0.000 s ( 4.924 %)
Checking convergence            :      0.000 s ( 5.303 %)
Final printing                  :      0.000 s ( 9.470 %)
Total time                      :      0.000 s

Time for energy+gradient        :      0.012 s
Time for complete geometry iter :      0.013 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   6            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C    -0.000156   -0.000190    0.189245
  H     0.675310    0.825690    0.195163
  H    -1.052923    0.172313    0.193995
  H     0.377768   -0.997811    0.193996

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011   -0.000295   -0.000359    0.357622
   1 H   1.0000    0     1.008    1.276150    1.560329    0.368805
   2 H   1.0000    0     1.008   -1.989736    0.325625    0.366597
   3 H   1.0000    0     1.008    0.713878   -1.885589    0.366600

      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/07/25 at 02:31:08.544     
   ID    Z sym.   atoms
    1    6 C      1
    2    1 H      2-4

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

          program call               : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000
          calculation namespace      : orca
          coordinate file            : orca_XTB.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

q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   7          :
          :  # atomic orbitals                   7          :
          :  # shells                            5          :
          :  # electrons                         7          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                       true          :
          :  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                  1          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -3.6231993 -0.362320E+01  0.672E-02   12.56       0.0  T
   2     -3.6231996 -0.259930E-06  0.399E-02   12.56       1.3  T
   3     -3.6231997 -0.138707E-06  0.350E-03   12.56      14.3  T
   4     -3.6231997 -0.902278E-10  0.817E-05   12.56     611.9  T
   5     -3.6231997 -0.407674E-12  0.401E-05   12.56    1246.1  T

   *** convergence criteria satisfied after 5 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5707713             -15.5315
         2        2.0000           -0.4734698             -12.8838
         3        2.0000           -0.4733971             -12.8818
         4        1.0000           -0.3316981              -9.0260 (HOMO)
         5                          0.1297277               3.5301 (LUMO)
         6                          0.2998486               8.1593
         7                          0.3005088               8.1773
      -------------------------------------------------------------
                  HL-Gap            0.4614258 Eh           12.5560 eV
             Fermi-level           -0.2517664 Eh           -6.8509 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.003 sec
 SCC setup                      ...        0 min,  0.000 sec (  2.570%)
 Dispersion                     ...        0 min,  0.000 sec (  0.431%)
 classical contributions        ...        0 min,  0.000 sec (  0.277%)
 integral evaluation            ...        0 min,  0.000 sec (  2.205%)
 iterations                     ...        0 min,  0.003 sec ( 88.390%)
 molecular gradient             ...        0 min,  0.000 sec (  4.009%)
 printout                       ...        0 min,  0.000 sec (  1.752%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -3.562968566434 Eh    ::
         :: gradient norm              0.000787728894 Eh/a0 ::
         :: HOMO-LUMO gap             12.556035614844 eV    ::
         ::.................................................::
         :: SCC energy                -3.623199712513 Eh    ::
         :: -> isotropic ES            0.001712547230 Eh    ::
         :: -> anisotropic ES          0.001313473998 Eh    ::
         :: -> anisotropic XC          0.005893947249 Eh    ::
         :: -> dispersion             -0.000465173578 Eh    ::
         :: repulsion energy           0.060231146079 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::


Property printout bound to 'properties.out'

           -------------------------------------------------
          | TOTAL ENERGY               -3.562968566434 Eh   |
          | GRADIENT NORM               0.000787728894 Eh/α |
          | HOMO-LUMO GAP              12.556035614844 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/07/25 at 02:31:08.553     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.009 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.007 sec
 * ratio c/w:     0.755 speedup
 SCF:
 * 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:     0.505 speedup


-------------------------   --------------------
FINAL SINGLE POINT ENERGY        -3.562968566430
-------------------------   --------------------


-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Total Dipole Moment    :      0.00000       0.00000       0.00400
                        -----------------------------------------
Magnitude (a.u.)       :      0.00400
Magnitude (Debye)      :      0.01017


------------------
CARTESIAN GRADIENT
------------------

   1   C   :   -0.000094282   -0.000115258   -0.000210653
   2   H   :   -0.000245134   -0.000299760    0.000070334
   3   H   :    0.000440904   -0.000014318    0.000070160
   4   H   :   -0.000101488    0.000429336    0.000070159

Difference to translation invariance:
           :   -0.0000000000    0.0000000000   -0.0000000000

Difference to rotation invariance:
           :    0.0000000002   -0.0000000002   -0.0000000000

Norm of the Cartesian gradient     ...    0.0007877289
RMS gradient                       ...    0.0002273977
MAX gradient                       ...    0.0004409042
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   4
Number of internal coordinates          ....   7
Current Energy                          ....    -3.562968566 Eh
Current gradient norm                   ....     0.000787729 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999896785
Lowest eigenvalues of augmented Hessian:
 -0.000003368  0.010447749  0.271704126  0.298479682  0.390066241
Length of the computed step             ....  0.014368780
The final length of the internal step   ....  0.014368780
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0054308885
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0024513616 RMS(Int)=    0.0054269231
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.000001685
Previously predicted energy change      ....    -0.000040696
Actually observed energy change         ....    -0.000046922
Ratio of predicted to observed change   ....     1.152981689
New trust radius                        ....     0.450000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0000469218            0.0000050000      NO
          RMS gradient        0.0002832550            0.0001000000      NO
          MAX gradient        0.0004371283            0.0003000000      NO
          RMS step            0.0054308885            0.0020000000      NO
          MAX step            0.0142363579            0.0040000000      NO
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0005      Max(Angles)    0.03
          Max(Dihed)        0.00      Max(Improp)    0.82
          ---------------------------------------------------------------------

The optimization has not yet converged - more geometry cycles are needed


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates
                            (Angstroem and degrees)

        Definition                    Value    dE/dq     Step     New-Value
    ----------------------------------------------------------------------------
     1. B(H   1,C   0)                1.0669 -0.000387  0.0004    1.0674   
     2. B(H   2,C   0)                1.0668 -0.000437  0.0005    1.0674   
     3. B(H   3,C   0)                1.0668 -0.000437  0.0005    1.0674   
     4. A(H   1,C   0,H   3)          119.97 -0.000039    0.03    120.01   
     5. A(H   2,C   0,H   3)          120.05  0.000075   -0.03    120.02   
     6. A(H   1,C   0,H   2)          119.97 -0.000039    0.03    120.01   
     7. I(H   1,H   3,H   2,C   0)     -0.83 -0.000145    0.82     -0.01   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 8.085 %)
Internal coordinates            :      0.000 s ( 3.830 %)
B/P matrices and projection     :      0.000 s (34.894 %)
Hessian update/contruction      :      0.000 s (18.298 %)
Making the step                 :      0.000 s (11.489 %)
Converting the step to Cartesian:      0.000 s ( 4.255 %)
Storing new data                :      0.000 s ( 4.255 %)
Checking convergence            :      0.000 s ( 5.957 %)
Final printing                  :      0.000 s ( 8.936 %)
Total time                      :      0.000 s

Time for energy+gradient        :      0.013 s
Time for complete geometry iter :      0.013 s

         *************************************************************
         *                GEOMETRY OPTIMIZATION CYCLE   7            *
         *************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C    -0.000028   -0.000033    0.193041
  H     0.675723    0.826196    0.193899
  H    -1.053403    0.172154    0.192729
  H     0.377707   -0.998313    0.192731

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011   -0.000053   -0.000063    0.364795
   1 H   1.0000    0     1.008    1.276931    1.561284    0.366416
   2 H   1.0000    0     1.008   -1.990644    0.325324    0.364205
   3 H   1.0000    0     1.008    0.713763   -1.886539    0.364208

      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/07/25 at 02:31:08.557     
   ID    Z sym.   atoms
    1    6 C      1
    2    1 H      2-4

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

          program call               : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000
          calculation namespace      : orca
          coordinate file            : orca_XTB.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

q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   7          :
          :  # atomic orbitals                   7          :
          :  # shells                            5          :
          :  # electrons                         7          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                       true          :
          :  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                  1          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -3.6229701 -0.362297E+01  0.131E-02   12.53       0.0  T
   2     -3.6229702 -0.124015E-07  0.774E-03   12.53       6.5  T
   3     -3.6229702 -0.499304E-08  0.734E-04   12.53      68.1  T
   4     -3.6229702 -0.974225E-10  0.335E-04   12.53     149.4  T
   5     -3.6229702 -0.207523E-11  0.741E-06   12.53    6746.2  T
   6     -3.6229702  0.133227E-14  0.175E-06   12.53   28554.5  T

   *** convergence criteria satisfied after 6 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5706885             -15.5292
         2        2.0000           -0.4733977             -12.8818
         3        2.0000           -0.4733849             -12.8815
         4        1.0000           -0.3316759              -9.0254 (HOMO)
         5                          0.1288738               3.5068 (LUMO)
         6                          0.2992069               8.1418
         7                          0.2993228               8.1450
      -------------------------------------------------------------
                  HL-Gap            0.4605497 Eh           12.5322 eV
             Fermi-level           -0.2519657 Eh           -6.8563 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.003 sec
 SCC setup                      ...        0 min,  0.000 sec (  2.913%)
 Dispersion                     ...        0 min,  0.000 sec (  0.487%)
 classical contributions        ...        0 min,  0.000 sec (  0.317%)
 integral evaluation            ...        0 min,  0.000 sec (  2.658%)
 iterations                     ...        0 min,  0.003 sec ( 87.623%)
 molecular gradient             ...        0 min,  0.000 sec (  3.925%)
 printout                       ...        0 min,  0.000 sec (  1.684%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -3.562970352688 Eh    ::
         :: gradient norm              0.000102722774 Eh/a0 ::
         :: HOMO-LUMO gap             12.532195441081 eV    ::
         ::.................................................::
         :: SCC energy                -3.622970159053 Eh    ::
         :: -> isotropic ES            0.001710224819 Eh    ::
         :: -> anisotropic ES          0.001319022369 Eh    ::
         :: -> anisotropic XC          0.005905782795 Eh    ::
         :: -> dispersion             -0.000465203325 Eh    ::
         :: repulsion energy           0.059999806365 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::


Property printout bound to 'properties.out'

           -------------------------------------------------
          | TOTAL ENERGY               -3.562970352688 Eh   |
          | GRADIENT NORM               0.000102722774 Eh/α |
          | HOMO-LUMO GAP              12.532195441081 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/07/25 at 02:31:08.566     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.009 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.007 sec
 * ratio c/w:     0.782 speedup
 SCF:
 * 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:     0.533 speedup


-------------------------   --------------------
FINAL SINGLE POINT ENERGY        -3.562970352690
-------------------------   --------------------


-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Total Dipole Moment    :      0.00000       0.00000       0.00000
                        -----------------------------------------
Magnitude (a.u.)       :      0.00000
Magnitude (Debye)      :      0.00000


------------------
CARTESIAN GRADIENT
------------------

   1   C   :   -0.000016514   -0.000020157   -0.000003281
   2   H   :   -0.000032199   -0.000039394    0.000001051
   3   H   :    0.000060287    0.000000379    0.000001115
   4   H   :   -0.000011574    0.000059172    0.000001115

Difference to translation invariance:
           :   -0.0000000000   -0.0000000000    0.0000000000

Difference to rotation invariance:
           :    0.0000000000   -0.0000000000   -0.0000000000

Norm of the Cartesian gradient     ...    0.0001027228
RMS gradient                       ...    0.0000296535
MAX gradient                       ...    0.0000602866
------------------------------------------------------------------------------
                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         ....   4
Number of internal coordinates          ....   7
Current Energy                          ....    -3.562970353 Eh
Current gradient norm                   ....     0.000102723 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.450
Updating the Hessian (BFGS)             .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.999999907
Lowest eigenvalues of augmented Hessian:
 -0.000000026  0.010600106  0.262396308  0.298479682  0.387651868
Length of the computed step             ....  0.000431472
The final length of the internal step   ....  0.000431472
Converting the step to Cartesian space:
 Initial RMS(Int)=    0.0001630811
Transforming coordinates:
 Iter   0:  RMS(Cart)=    0.0000932643 RMS(Int)=    0.0001624894
done
Storing new coordinates                 .... done
The predicted energy change is          ....    -0.000000013
Previously predicted energy change      ....    -0.000001685
Actually observed energy change         ....    -0.000001786
Ratio of predicted to observed change   ....     1.060402529
New trust radius                        ....     0.675000000

                                .--------------------.
          ----------------------|Geometry convergence|-------------------------
          Item                value                   Tolerance       Converged
          ---------------------------------------------------------------------
          Energy change      -0.0000017863            0.0000050000      YES
          RMS gradient        0.0000376757            0.0001000000      YES
          MAX gradient        0.0000594391            0.0003000000      YES
          RMS step            0.0001630811            0.0020000000      YES
          MAX step            0.0003423946            0.0040000000      YES
          -------------------------------------------------------------------------
          ........................................................
          Max(Bonds)      0.0001      Max(Angles)    0.01
          Max(Dihed)        0.00      Max(Improp)    0.02
          ---------------------------------------------------------------------

                    ***********************HURRAY********************
                    ***        THE OPTIMIZATION HAS CONVERGED     ***
                    *************************************************


    ---------------------------------------------------------------------------
                         Redundant Internal Coordinates

                          --- Optimized Parameters ---  
                            (Angstroem and degrees)

        Definition                    OldVal   dE/dq     Step     FinalVal
    ----------------------------------------------------------------------------
     1. B(H   1,C   0)                1.0674 -0.000051  0.0001    1.0674   
     2. B(H   2,C   0)                1.0674 -0.000059  0.0001    1.0674   
     3. B(H   3,C   0)                1.0674 -0.000059  0.0001    1.0674   
     4. A(H   1,C   0,H   3)          120.00 -0.000007    0.00    120.00   
     5. A(H   2,C   0,H   3)          120.01  0.000014   -0.01    120.00   
     6. A(H   1,C   0,H   2)          120.00 -0.000007    0.00    120.00   
     7. I(H   1,H   3,H   2,C   0)     -0.01 -0.000002    0.02      0.01   
    ----------------------------------------------------------------------------

Geometry step timings:
Preparation and reading OPT file:      0.000 s ( 9.053 %)
Internal coordinates            :      0.000 s ( 3.704 %)
B/P matrices and projection     :      0.000 s (34.156 %)
Hessian update/contruction      :      0.000 s (18.107 %)
Making the step                 :      0.000 s (11.111 %)
Converting the step to Cartesian:      0.000 s ( 4.527 %)
Storing new data                :      0.000 s ( 4.938 %)
Checking convergence            :      0.000 s ( 5.350 %)
Final printing                  :      0.000 s ( 9.053 %)
Total time                      :      0.000 s
                 *******************************************************
                 *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
                 ***               (AFTER    7 CYCLES)               ***
                 *******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C    -0.000015   -0.000018    0.193133
  H     0.675777    0.826262    0.193868
  H    -1.053475    0.172144    0.192699
  H     0.377712   -0.998385    0.192700

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011   -0.000029   -0.000033    0.364968
   1 H   1.0000    0     1.008    1.277033    1.561409    0.366358
   2 H   1.0000    0     1.008   -1.990778    0.325305    0.364147
   3 H   1.0000    0     1.008    0.713772   -1.886675    0.364151

      -----------------------------------------------------------      
     |                   =====================                   |     
     |                           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 2026/07/25 at 02:31:08.571     
   ID    Z sym.   atoms
    1    6 C      1
    2    1 H      2-4

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

          program call               : /home/tns97255/orca_6_1_1/otool_xtb orca_XTB.xyz --grad -c 0 -u 1 -P 1 --namespace orca --input orca_XTB.input.tmp --acc 0.200000
          calculation namespace      : orca
          coordinate file            : orca_XTB.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

q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # basis functions                   7          :
          :  # atomic orbitals                   7          :
          :  # shells                            5          :
          :  # electrons                         7          :
          :  max. iterations                   250          :
          :  Hamiltonian                  GFN2-xTB          :
          :  restarted?                       true          :
          :  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                  1          :
          ...................................................

 iter      E             dE          RMSdq      gap      omega  full diag
   1     -3.6229361 -0.362294E+01  0.819E-04   12.53       0.0  T
   2     -3.6229361 -0.956475E-10  0.480E-04   12.53     104.2  T
   3     -3.6229361 -0.131557E-10  0.689E-05   12.53     725.8  T
   4     -3.6229361 -0.178657E-11  0.258E-05   12.53    1940.8  T

   *** convergence criteria satisfied after 4 iterations ***

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.5706765             -15.5289
         2        2.0000           -0.4733886             -12.8816
         3        2.0000           -0.4733815             -12.8814
         4        1.0000           -0.3316735              -9.0253 (HOMO)
         5                          0.1287502               3.5035 (LUMO)
         6                          0.2990980               8.1389
         7                          0.2991585               8.1405
      -------------------------------------------------------------
                  HL-Gap            0.4604237 Eh           12.5288 eV
             Fermi-level           -0.2519946 Eh           -6.8571 eV

 SCC (total)                   0 d,  0 h,  0 min,  0.003 sec
 SCC setup                      ...        0 min,  0.000 sec (  4.360%)
 Dispersion                     ...        0 min,  0.000 sec (  0.505%)
 classical contributions        ...        0 min,  0.000 sec (  0.270%)
 integral evaluation            ...        0 min,  0.000 sec (  2.233%)
 iterations                     ...        0 min,  0.003 sec ( 87.111%)
 molecular gradient             ...        0 min,  0.000 sec (  3.635%)
 printout                       ...        0 min,  0.000 sec (  1.608%)

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -3.562970366734 Eh    ::
         :: gradient norm              0.000015935224 Eh/a0 ::
         :: HOMO-LUMO gap             12.528767828420 eV    ::
         ::.................................................::
         :: SCC energy                -3.622936096998 Eh    ::
         :: -> isotropic ES            0.001709862339 Eh    ::
         :: -> anisotropic ES          0.001319855030 Eh    ::
         :: -> anisotropic XC          0.005907490827 Eh    ::
         :: -> dispersion             -0.000465207947 Eh    ::
         :: repulsion energy           0.059965730264 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::


Property printout bound to 'properties.out'

           -------------------------------------------------
          | TOTAL ENERGY               -3.562970366734 Eh   |
          | GRADIENT NORM               0.000015935224 Eh/α |
          | HOMO-LUMO GAP              12.528767828420 eV   |
           -------------------------------------------------

------------------------------------------------------------------------
 * finished run on 2026/07/25 at 02:31:08.581     
------------------------------------------------------------------------
 total:
 * wall-time:     0 d,  0 h,  0 min,  0.009 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.007 sec
 * ratio c/w:     0.767 speedup
 SCF:
 * 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:     0.536 speedup


-------------------------   --------------------
FINAL SINGLE POINT ENERGY        -3.562970366730
-------------------------   --------------------


-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Total Dipole Moment    :      0.00000       0.00000      -0.00000
                        -----------------------------------------
Magnitude (a.u.)       :      0.00000
Magnitude (Debye)      :      0.00000

                                *** OPTIMIZATION RUN DONE ***


--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------

Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.

Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing

Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper

In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs

It goes without saying that in many instances, there are alternative algorithms to achieve similar
results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
fully appreciative of our colleagues work. Hence this citation list should not be read as indicating
that the listed papers, which are focused on our own work, are the only ones worth citing. It simply
meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your
own literature research and citing the relevant literature in a scientifically appropriate manner.

List of essential papers. We consider these as the minimum necessary citations

  1. Bannwarth, C.; Ehlert, S.; Grimme, S.
     GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
     J. Chem. Theory Comput. 2019 15(3), 1652-1671
     doi.org/10.1021/acs.jctc.8b01176
  2. Neese, F.
     Software update: the ORCA program system, version 6.0
     WIRES Comput. Molec. Sci. 2025 15(1), e70019
     doi.org/10.1002/wcms.70019

List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited

  1. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S.
     Extended tight-binding quantum chemistry methods
     WIRES Comput. Molec. Sci. 2020 11(2), e1493
     doi.org/10.1002/wcms.1493

List of suggested additional citations. These are papers that are important in the 'surrounding' of 
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.

  1. Neese, F.
     The ORCA program system
     WIRES Comput. Molec. Sci. 2012 2(1), 73-78
     doi.org/10.1002/wcms.81
  2. Neese, F.
     Software update: the ORCA program system, version 4.0
     WIRES Comput. Molec. Sci. 2018 8(1), 1-6
     doi.org/10.1002/wcms.1327
  3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
     The ORCA quantum chemistry program package
     J. Chem. Phys. 2020 152(22), 224108
     doi.org/10.1063/5.0004608
  4. Neese, F.
     Software update: The ORCA program system—Version 5.0
     WIRES Comput. Molec. Sci. 2022 12(1), e1606
     doi.org/10.1002/wcms.1606

List of optional additional citations

  1. Neese, F.
     Approximate second-order SCF convergence for spin unrestricted wavefunctions
     Chem. Phys. Lett. 2000 325(1-3), 93-98
     doi.org/10.1016/s0009-2614(00)00662-x

Timings for individual modules:

Sum of individual times          ...        0.113 sec (=   0.002 min)
Geometry relaxation              ...        0.007 sec (=   0.000 min)   6.2 %
XTB module                       ...        0.106 sec (=   0.002 min)  93.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 182 msec
