***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.2 - RELEASE - With contributions from (in alphabetic order): 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 : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids 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: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ 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 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *************************************** The coordinates will be read from file: geom.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 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 WARNING: TRAH-SCF for XTB is not implemented! ===> : Turning TRAH off! ================================================================================ INPUT FILE ================================================================================ NAME = cmmd.in | 1> #CMMDE generated Orca input file | 2> !XTB2 opt | 3> %pal | 4> nprocs 1 | 5> end | 6> | 7> *xyzfile 0 1 geom.xyz | 8> | 9> | 10> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model 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 new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done The first mode is .... 24 The number of degrees of freedom .... 30 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3950 0.613451 2. B(C 2,C 1) 1.3947 0.614202 3. B(C 3,C 2) 1.3949 0.613576 4. B(C 4,C 3) 1.3949 0.613739 5. B(C 5,C 4) 1.3947 0.614057 6. B(C 5,C 0) 1.3947 0.614134 7. B(H 6,C 0) 1.0867 0.364496 8. B(H 7,C 1) 1.0866 0.364619 9. B(H 8,C 2) 1.0867 0.364500 10. B(H 9,C 3) 1.0865 0.364768 11. B(H 10,C 4) 1.0868 0.364328 12. B(H 11,C 5) 1.0867 0.364525 13. A(C 1,C 0,C 5) 119.9985 0.432498 14. A(C 1,C 0,H 6) 119.9915 0.352999 15. A(C 5,C 0,H 6) 120.0100 0.353066 16. A(C 2,C 1,H 7) 120.0112 0.353093 17. A(C 0,C 1,C 2) 119.9923 0.432506 18. A(C 0,C 1,H 7) 119.9965 0.353020 19. A(C 3,C 2,H 8) 119.9904 0.353012 20. A(C 1,C 2,H 8) 119.9986 0.353073 21. A(C 1,C 2,C 3) 120.0110 0.432522 22. A(C 4,C 3,H 9) 120.0060 0.353072 23. A(C 2,C 3,H 9) 120.0051 0.353056 24. A(C 2,C 3,C 4) 119.9889 0.432464 25. A(C 3,C 4,H 10) 119.9962 0.353000 26. A(C 3,C 4,C 5) 120.0006 0.432525 27. A(C 5,C 4,H 10) 120.0032 0.353031 28. A(C 0,C 5,C 4) 120.0085 0.432575 29. A(C 4,C 5,H 11) 120.0010 0.353063 30. A(C 0,C 5,H 11) 119.9904 0.353071 31. D(H 7,C 1,C 0,C 5) -179.9604 0.026008 32. D(H 7,C 1,C 0,H 6) 0.0383 0.026008 33. D(C 2,C 1,C 0,H 6) -179.9399 0.026008 34. D(C 2,C 1,C 0,C 5) 0.0614 0.026008 35. D(H 8,C 2,C 1,C 0) 179.8875 0.026075 36. D(C 3,C 2,C 1,C 0) -0.1354 0.026075 37. D(C 3,C 2,C 1,H 7) 179.8864 0.026075 38. D(H 8,C 2,C 1,H 7) -0.0907 0.026075 39. D(H 9,C 3,C 2,H 8) 0.0470 0.026019 40. D(H 9,C 3,C 2,C 1) -179.9301 0.026019 41. D(C 4,C 3,C 2,H 8) -179.9511 0.026019 42. D(C 4,C 3,C 2,C 1) 0.0718 0.026019 43. D(H 10,C 4,C 3,C 2) -179.9591 0.026033 44. D(C 5,C 4,C 3,H 9) -179.9323 0.026033 45. D(C 5,C 4,C 3,C 2) 0.0658 0.026033 46. D(H 10,C 4,C 3,H 9) 0.0427 0.026033 47. D(H 11,C 5,C 4,H 10) -0.1033 0.026062 48. D(C 0,C 5,C 4,H 10) 179.8851 0.026062 49. D(C 0,C 5,C 4,C 3) -0.1398 0.026062 50. D(H 11,C 5,C 0,H 6) 0.0659 0.026069 51. D(H 11,C 5,C 0,C 1) -179.9354 0.026069 52. D(H 11,C 5,C 4,C 3) 179.8717 0.026062 53. D(C 4,C 5,C 0,H 6) -179.9225 0.026069 54. D(C 4,C 5,C 0,C 1) 0.0762 0.026069 ----------------------------------------------------------------- Number of atoms .... 12 Number of degrees of freedom .... 54 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.382680 -0.221770 0.005570 C 0.506340 -1.307050 -0.008130 C -0.871400 -1.090590 -0.014570 C -1.373230 0.210910 -0.004460 C -0.496830 1.295960 0.010580 C 0.880990 1.079530 0.014120 H 2.456200 -0.390440 0.009600 H 0.897240 -2.320890 -0.014140 H -1.554150 -1.935930 -0.027090 H -2.446570 0.379420 -0.008330 H -0.887690 2.310030 0.019130 H 1.563770 1.924860 0.023730 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.612887 -0.419085 0.010526 1 C 6.0000 0 12.011 0.956844 -2.469967 -0.015363 2 C 6.0000 0 12.011 -1.646707 -2.060916 -0.027533 3 C 6.0000 0 12.011 -2.595029 0.398562 -0.008428 4 C 6.0000 0 12.011 -0.938873 2.449009 0.019993 5 C 6.0000 0 12.011 1.664830 2.040016 0.026683 6 H 1.0000 0 1.008 4.641545 -0.737825 0.018141 7 H 1.0000 0 1.008 1.695538 -4.385846 -0.026721 8 H 1.0000 0 1.008 -2.936918 -3.658378 -0.051193 9 H 1.0000 0 1.008 -4.623347 0.717000 -0.015741 10 H 1.0000 0 1.008 -1.677491 4.365324 0.036150 11 H 1.0000 0 1.008 2.955097 3.637458 0.044843 ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | | Aditya W. Sakti | | Departemen Kimia | | Universitas Pertamina | ----------------------------------------------------------- * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 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 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 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, J. Koopman C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2022/06/26 at 09:13:01.051 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 12 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.05298797103908 ID Z sym. atoms 1 6 C 1-6 2 1 H 7-12 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 18 : : # electrons 30 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -16.1615201 -0.161615E+02 0.494E+00 4.84 0.0 T 2 -16.1767145 -0.151944E-01 0.296E+00 4.83 1.0 T 3 -16.1770942 -0.379688E-03 0.492E-01 4.83 1.0 T 4 -16.1774041 -0.309971E-03 0.515E-02 4.82 1.0 T 5 -16.1774041 0.174099E-07 0.659E-03 4.82 4.4 T 6 -16.1774041 -0.309461E-07 0.180E-03 4.82 16.0 T 7 -16.1774042 -0.311983E-07 0.588E-04 4.82 49.1 T 8 -16.1774042 0.808171E-10 0.178E-04 4.82 162.4 T *** convergence criteria satisfied after 8 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6387825 -17.3822 ... ... ... ... 9 2.0000 -0.4756453 -12.9430 10 2.0000 -0.4756384 -12.9428 11 2.0000 -0.4718343 -12.8393 12 2.0000 -0.4219300 -11.4813 13 2.0000 -0.4218886 -11.4802 14 2.0000 -0.4009568 -10.9106 15 2.0000 -0.4009234 -10.9097 (HOMO) 16 -0.2236200 -6.0850 (LUMO) 17 -0.2235509 -6.0831 18 -0.0961178 -2.6155 19 0.1107873 3.0147 20 0.1226310 3.3370 ... ... ... 30 0.6433999 17.5078 ------------------------------------------------------------- HL-Gap 0.1773034 Eh 4.8247 eV Fermi-level -0.3122717 Eh -8.4973 eV SCC (total) 0 d, 0 h, 0 min, 0.049 sec SCC setup ... 0 min, 0.001 sec ( 1.090%) Dispersion ... 0 min, 0.000 sec ( 0.181%) classical contributions ... 0 min, 0.000 sec ( 0.985%) integral evaluation ... 0 min, 0.003 sec ( 5.776%) iterations ... 0 min, 0.041 sec ( 83.251%) molecular gradient ... 0 min, 0.004 sec ( 8.364%) printout ... 0 min, 0.000 sec ( 0.330%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.878848475482 Eh :: :: gradient norm 0.019149425975 Eh/a0 :: :: HOMO-LUMO gap 4.824670438233 eV :: ::.................................................:: :: SCC energy -16.177404175194 Eh :: :: -> isotropic ES 0.000752368509 Eh :: :: -> anisotropic ES 0.002689473865 Eh :: :: -> anisotropic XC 0.013008868445 Eh :: :: -> dispersion -0.007987832843 Eh :: :: repulsion energy 0.298548672022 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.878848475482 Eh | | GRADIENT NORM 0.019149425975 Eh/α | | HOMO-LUMO GAP 4.824670438233 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/06/26 at 09:13:01.140 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.088 sec * cpu-time: 0 d, 0 h, 0 min, 0.032 sec * ratio c/w: 0.362 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.049 sec * cpu-time: 0 d, 0 h, 0 min, 0.014 sec * ratio c/w: 0.295 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.878848475480 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 12 Number of internal coordinates .... 54 Current Energy .... -15.878848475 Eh Current gradient norm .... 0.019149426 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 .... 0.998622698 Lowest eigenvalues of augmented Hessian: -0.001470266 0.026024439 0.026025966 0.026033561 0.026041952 Length of the computed step .... 0.052538613 The final length of the internal step .... 0.052538613 Converting the step to cartesian space: Initial RMS(Int)= 0.0071495997 Transforming coordinates: Iter 0: RMS(Cart)= 0.0141313345 RMS(Int)= 0.0071497568 Iter 1: RMS(Cart)= 0.0000052351 RMS(Int)= 0.0000037874 Iter 2: RMS(Cart)= 0.0000000333 RMS(Int)= 0.0000000244 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0039083086 0.0001000000 NO MAX gradient 0.0109681387 0.0003000000 NO RMS step 0.0071495997 0.0020000000 NO MAX step 0.0178357525 0.0040000000 NO ........................................................ Max(Bonds) 0.0094 Max(Angles) 0.00 Max(Dihed) 0.10 Max(Improp) 0.00 --------------------------------------------------------------------- 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(C 1,C 0) 1.3950 0.010968 -0.0094 1.3855 2. B(C 2,C 1) 1.3947 0.010773 -0.0093 1.3854 3. B(C 3,C 2) 1.3949 0.010938 -0.0094 1.3855 4. B(C 4,C 3) 1.3949 0.010920 -0.0094 1.3855 5. B(C 5,C 4) 1.3947 0.010783 -0.0093 1.3855 6. B(C 5,C 0) 1.3947 0.010796 -0.0093 1.3854 7. B(H 6,C 0) 1.0867 0.004434 -0.0064 1.0803 8. B(H 7,C 1) 1.0866 0.004380 -0.0063 1.0803 9. B(H 8,C 2) 1.0867 0.004421 -0.0064 1.0803 10. B(H 9,C 3) 1.0865 0.004318 -0.0062 1.0803 11. B(H 10,C 4) 1.0868 0.004506 -0.0065 1.0803 12. B(H 11,C 5) 1.0867 0.004409 -0.0064 1.0803 13. A(C 1,C 0,C 5) 120.00 0.000006 -0.00 120.00 14. A(C 1,C 0,H 6) 119.99 -0.000013 0.00 119.99 15. A(C 5,C 0,H 6) 120.01 0.000007 -0.00 120.01 16. A(C 2,C 1,H 7) 120.01 0.000017 -0.00 120.01 17. A(C 0,C 1,C 2) 119.99 -0.000022 0.00 120.00 18. A(C 0,C 1,H 7) 120.00 0.000005 -0.00 120.00 19. A(C 3,C 2,H 8) 119.99 -0.000005 0.00 119.99 20. A(C 1,C 2,H 8) 120.00 -0.000008 0.00 120.00 21. A(C 1,C 2,C 3) 120.01 0.000013 -0.00 120.01 22. A(C 4,C 3,H 9) 120.01 0.000010 -0.00 120.00 23. A(C 2,C 3,H 9) 120.01 0.000016 -0.00 120.00 24. A(C 2,C 3,C 4) 119.99 -0.000026 0.00 119.99 25. A(C 3,C 4,H 10) 120.00 -0.000002 0.00 120.00 26. A(C 3,C 4,C 5) 120.00 -0.000002 0.00 120.00 27. A(C 5,C 4,H 10) 120.00 0.000004 -0.00 120.00 28. A(C 0,C 5,C 4) 120.01 0.000030 -0.00 120.00 29. A(C 4,C 5,H 11) 120.00 -0.000005 0.00 120.00 30. A(C 0,C 5,H 11) 119.99 -0.000026 0.00 119.99 31. D(H 7,C 1,C 0,C 5) -179.96 0.000006 -0.01 -179.97 32. D(H 7,C 1,C 0,H 6) 0.04 0.000007 -0.01 0.02 33. D(C 2,C 1,C 0,H 6) -179.94 0.000021 -0.04 -179.98 34. D(C 2,C 1,C 0,C 5) 0.06 0.000020 -0.04 0.02 35. D(H 8,C 2,C 1,C 0) 179.89 -0.000030 0.06 179.95 36. D(C 3,C 2,C 1,C 0) -0.14 -0.000045 0.09 -0.04 37. D(C 3,C 2,C 1,H 7) 179.89 -0.000031 0.06 179.95 38. D(H 8,C 2,C 1,H 7) -0.09 -0.000016 0.03 -0.06 39. D(H 9,C 3,C 2,H 8) 0.05 0.000008 -0.02 0.03 40. D(H 9,C 3,C 2,C 1) -179.93 0.000023 -0.05 -179.98 41. D(C 4,C 3,C 2,H 8) -179.95 0.000008 -0.02 -179.97 42. D(C 4,C 3,C 2,C 1) 0.07 0.000024 -0.05 0.02 43. D(H 10,C 4,C 3,C 2) -179.96 0.000006 -0.01 -179.97 44. D(C 5,C 4,C 3,H 9) -179.93 0.000024 -0.05 -179.98 45. D(C 5,C 4,C 3,C 2) 0.07 0.000023 -0.05 0.02 46. D(H 10,C 4,C 3,H 9) 0.04 0.000007 -0.01 0.03 47. D(H 11,C 5,C 4,H 10) -0.10 -0.000019 0.04 -0.06 48. D(C 0,C 5,C 4,H 10) 179.89 -0.000031 0.06 179.95 49. D(C 0,C 5,C 4,C 3) -0.14 -0.000048 0.10 -0.04 50. D(H 11,C 5,C 0,H 6) 0.07 0.000014 -0.03 0.04 51. D(H 11,C 5,C 0,C 1) -179.94 0.000014 -0.03 -179.97 52. D(H 11,C 5,C 4,C 3) 179.87 -0.000036 0.07 179.95 53. D(C 4,C 5,C 0,H 6) -179.92 0.000025 -0.05 -179.97 54. D(C 4,C 5,C 0,C 1) 0.08 0.000026 -0.05 0.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.373483 -0.220370 0.005486 C 0.503034 -1.298271 -0.008552 C -0.865566 -1.083277 -0.013955 C -1.363971 0.209460 -0.004455 C -0.493502 1.287234 0.009972 C 0.875165 1.072283 0.014515 H 2.440669 -0.388048 0.009436 H 0.891632 -2.306209 -0.015155 H -1.544313 -1.923643 -0.025717 H -2.431149 0.376991 -0.008298 H -0.882040 2.295219 0.017842 H 1.553908 1.912671 0.024891 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.595506 -0.416438 0.010368 1 C 6.0000 0 12.011 0.950597 -2.453376 -0.016162 2 C 6.0000 0 12.011 -1.635683 -2.047097 -0.026371 3 C 6.0000 0 12.011 -2.577532 0.395823 -0.008418 4 C 6.0000 0 12.011 -0.932584 2.432519 0.018844 5 C 6.0000 0 12.011 1.653822 2.026321 0.027429 6 H 1.0000 0 1.008 4.612197 -0.733305 0.017832 7 H 1.0000 0 1.008 1.684939 -4.358103 -0.028638 8 H 1.0000 0 1.008 -2.918328 -3.635159 -0.048599 9 H 1.0000 0 1.008 -4.594205 0.712411 -0.015681 10 H 1.0000 0 1.008 -1.666814 4.337335 0.033716 11 H 1.0000 0 1.008 2.936460 3.614423 0.047037 ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | | Aditya W. Sakti | | Departemen Kimia | | Universitas Pertamina | ----------------------------------------------------------- * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 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 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 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, J. Koopman C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2022/06/26 at 09:13:01.200 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 12 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.21772167094409 ID Z sym. atoms 1 6 C 1-6 2 1 H 7-12 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 18 : : # electrons 30 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -16.1955129 -0.161955E+02 0.125E-01 4.92 0.0 T 2 -16.1955133 -0.403352E-06 0.742E-02 4.92 1.0 T 3 -16.1955134 -0.164805E-06 0.315E-03 4.92 9.2 T 4 -16.1955134 -0.155953E-08 0.132E-03 4.92 21.9 T 5 -16.1955134 -0.140488E-08 0.609E-04 4.92 47.4 T 6 -16.1955134 -0.245915E-08 0.596E-05 4.92 484.2 T *** convergence criteria satisfied after 6 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6413965 -17.4533 ... ... ... ... 9 2.0000 -0.4762976 -12.9607 10 2.0000 -0.4762924 -12.9606 11 2.0000 -0.4744819 -12.9113 12 2.0000 -0.4214505 -11.4683 13 2.0000 -0.4214244 -11.4675 14 2.0000 -0.4023732 -10.9491 15 2.0000 -0.4023625 -10.9488 (HOMO) 16 -0.2213940 -6.0244 (LUMO) 17 -0.2213674 -6.0237 18 -0.0904365 -2.4609 19 0.1184369 3.2228 20 0.1371976 3.7333 ... ... ... 30 0.6721149 18.2892 ------------------------------------------------------------- HL-Gap 0.1809685 Eh 4.9244 eV Fermi-level -0.3118783 Eh -8.4866 eV SCC (total) 0 d, 0 h, 0 min, 0.012 sec SCC setup ... 0 min, 0.000 sec ( 1.305%) Dispersion ... 0 min, 0.000 sec ( 0.706%) classical contributions ... 0 min, 0.000 sec ( 0.251%) integral evaluation ... 0 min, 0.002 sec ( 16.094%) iterations ... 0 min, 0.005 sec ( 43.762%) molecular gradient ... 0 min, 0.004 sec ( 36.333%) printout ... 0 min, 0.000 sec ( 1.452%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.879635904823 Eh :: :: gradient norm 0.002431966060 Eh/a0 :: :: HOMO-LUMO gap 4.924403565589 eV :: ::.................................................:: :: SCC energy -16.195513428874 Eh :: :: -> isotropic ES 0.000795412668 Eh :: :: -> anisotropic ES 0.002526209138 Eh :: :: -> anisotropic XC 0.012416937729 Eh :: :: -> dispersion -0.008017088770 Eh :: :: repulsion energy 0.315870723599 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.879635904823 Eh | | GRADIENT NORM 0.002431966060 Eh/α | | HOMO-LUMO GAP 4.924403565589 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/06/26 at 09:13:01.225 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.025 sec * cpu-time: 0 d, 0 h, 0 min, 0.024 sec * ratio c/w: 0.972 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.012 sec * cpu-time: 0 d, 0 h, 0 min, 0.011 sec * ratio c/w: 0.941 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.879635904820 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 12 Number of internal coordinates .... 54 Current Energy .... -15.879635905 Eh Current gradient norm .... 0.002431966 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 .... 0.999990087 Lowest eigenvalues of augmented Hessian: -0.000009204 0.026024381 0.026025797 0.026033356 0.026041404 Length of the computed step .... 0.004452581 The final length of the internal step .... 0.004452581 Converting the step to cartesian space: Initial RMS(Int)= 0.0006059195 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009627615 RMS(Int)= 0.0006059190 Iter 1: RMS(Cart)= 0.0000000996 RMS(Int)= 0.0000001111 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007874293 0.0000050000 NO RMS gradient 0.0003080612 0.0001000000 NO MAX gradient 0.0009650443 0.0003000000 NO RMS step 0.0006059195 0.0020000000 YES MAX step 0.0017122026 0.0040000000 YES ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.00 Max(Dihed) 0.03 Max(Improp) 0.00 --------------------------------------------------------------------- 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(C 1,C 0) 1.3855 0.000965 -0.0009 1.3846 2. B(C 2,C 1) 1.3854 0.000884 -0.0008 1.3846 3. B(C 3,C 2) 1.3855 0.000952 -0.0009 1.3846 4. B(C 4,C 3) 1.3855 0.000928 -0.0009 1.3846 5. B(C 5,C 4) 1.3855 0.000905 -0.0008 1.3846 6. B(C 5,C 0) 1.3854 0.000890 -0.0008 1.3846 7. B(H 6,C 0) 1.0803 -0.000065 0.0001 1.0804 8. B(H 7,C 1) 1.0803 -0.000072 0.0001 1.0804 9. B(H 8,C 2) 1.0803 -0.000064 0.0001 1.0804 10. B(H 9,C 3) 1.0803 -0.000080 0.0001 1.0804 11. B(H 10,C 4) 1.0803 -0.000057 0.0001 1.0804 12. B(H 11,C 5) 1.0803 -0.000062 0.0001 1.0804 13. A(C 1,C 0,C 5) 120.00 -0.000003 0.00 120.00 14. A(C 1,C 0,H 6) 119.99 -0.000010 0.00 120.00 15. A(C 5,C 0,H 6) 120.01 0.000013 -0.00 120.01 16. A(C 2,C 1,H 7) 120.01 0.000017 -0.00 120.01 17. A(C 0,C 1,C 2) 120.00 -0.000014 0.00 120.00 18. A(C 0,C 1,H 7) 120.00 -0.000003 0.00 120.00 19. A(C 3,C 2,H 8) 119.99 -0.000015 0.00 119.99 20. A(C 1,C 2,H 8) 120.00 -0.000005 0.00 120.00 21. A(C 1,C 2,C 3) 120.01 0.000020 -0.00 120.01 22. A(C 4,C 3,H 9) 120.00 0.000010 -0.00 120.00 23. A(C 2,C 3,H 9) 120.00 0.000013 -0.00 120.00 24. A(C 2,C 3,C 4) 119.99 -0.000023 0.00 120.00 25. A(C 3,C 4,H 10) 120.00 -0.000009 0.00 120.00 26. A(C 3,C 4,C 5) 120.00 0.000004 -0.00 120.00 27. A(C 5,C 4,H 10) 120.00 0.000005 -0.00 120.00 28. A(C 0,C 5,C 4) 120.00 0.000016 -0.00 120.00 29. A(C 4,C 5,H 11) 120.00 0.000001 -0.00 120.00 30. A(C 0,C 5,H 11) 119.99 -0.000017 0.00 120.00 31. D(H 7,C 1,C 0,C 5) -179.97 0.000006 -0.01 -179.99 32. D(H 7,C 1,C 0,H 6) 0.02 0.000006 -0.01 0.01 33. D(C 2,C 1,C 0,H 6) -179.98 0.000005 -0.01 -180.00 34. D(C 2,C 1,C 0,C 5) 0.02 0.000006 -0.01 0.01 35. D(H 8,C 2,C 1,C 0) 179.95 -0.000013 0.03 179.98 36. D(C 3,C 2,C 1,C 0) -0.04 -0.000012 0.03 -0.01 37. D(C 3,C 2,C 1,H 7) 179.95 -0.000013 0.03 179.98 38. D(H 8,C 2,C 1,H 7) -0.06 -0.000013 0.03 -0.03 39. D(H 9,C 3,C 2,H 8) 0.03 0.000007 -0.02 0.01 40. D(H 9,C 3,C 2,C 1) -179.98 0.000007 -0.02 -179.99 41. D(C 4,C 3,C 2,H 8) -179.97 0.000007 -0.02 -179.99 42. D(C 4,C 3,C 2,C 1) 0.02 0.000007 -0.02 0.01 43. D(H 10,C 4,C 3,C 2) -179.97 0.000006 -0.02 -179.99 44. D(C 5,C 4,C 3,H 9) -179.98 0.000006 -0.01 -180.00 45. D(C 5,C 4,C 3,C 2) 0.02 0.000006 -0.01 0.00 46. D(H 10,C 4,C 3,H 9) 0.03 0.000007 -0.02 0.01 47. D(H 11,C 5,C 4,H 10) -0.06 -0.000015 0.03 -0.03 48. D(C 0,C 5,C 4,H 10) 179.95 -0.000013 0.03 179.98 49. D(C 0,C 5,C 4,C 3) -0.04 -0.000012 0.03 -0.01 50. D(H 11,C 5,C 0,H 6) 0.04 0.000009 -0.02 0.02 51. D(H 11,C 5,C 0,C 1) -179.97 0.000008 -0.02 -179.98 52. D(H 11,C 5,C 4,C 3) 179.95 -0.000014 0.03 179.98 53. D(C 4,C 5,C 0,H 6) -179.97 0.000007 -0.02 -179.99 54. D(C 4,C 5,C 0,C 1) 0.02 0.000007 -0.02 0.01 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.372627 -0.220257 0.005473 C 0.502734 -1.297441 -0.008692 C -0.865051 -1.082610 -0.013787 C -1.363089 0.209312 -0.004461 C -0.493192 1.286428 0.009814 C 0.874638 1.071627 0.014658 H 2.439905 -0.387931 0.009379 H 0.891345 -2.305478 -0.015658 H -1.543848 -1.923054 -0.025162 H -2.430378 0.376863 -0.008322 H -0.881754 2.294490 0.017304 H 1.553413 1.912091 0.025463 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.593889 -0.416225 0.010342 1 C 6.0000 0 12.011 0.950030 -2.451808 -0.016426 2 C 6.0000 0 12.011 -1.634710 -2.045836 -0.026054 3 C 6.0000 0 12.011 -2.575864 0.395542 -0.008430 4 C 6.0000 0 12.011 -0.931998 2.430997 0.018545 5 C 6.0000 0 12.011 1.652826 2.025081 0.027700 6 H 1.0000 0 1.008 4.610753 -0.733083 0.017724 7 H 1.0000 0 1.008 1.684398 -4.356723 -0.029589 8 H 1.0000 0 1.008 -2.917450 -3.634045 -0.047548 9 H 1.0000 0 1.008 -4.592749 0.712168 -0.015726 10 H 1.0000 0 1.008 -1.666273 4.335957 0.032700 11 H 1.0000 0 1.008 2.935525 3.613329 0.048118 ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | | Aditya W. Sakti | | Departemen Kimia | | Universitas Pertamina | ----------------------------------------------------------- * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 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 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 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, J. Koopman C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2022/06/26 at 09:13:01.284 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 12 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.62916046083203 ID Z sym. atoms 1 6 C 1-6 2 1 H 7-12 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 18 : : # electrons 30 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -16.1966048 -0.161966E+02 0.940E-03 4.93 0.0 T 2 -16.1966048 -0.207695E-07 0.559E-03 4.93 5.2 T 3 -16.1966048 -0.612392E-09 0.508E-04 4.93 56.8 T 4 -16.1966048 -0.514106E-09 0.150E-04 4.93 192.2 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6416541 -17.4603 ... ... ... ... 9 2.0000 -0.4763535 -12.9622 10 2.0000 -0.4763484 -12.9621 11 2.0000 -0.4747520 -12.9187 12 2.0000 -0.4214048 -11.4670 13 2.0000 -0.4213893 -11.4666 14 2.0000 -0.4025242 -10.9532 15 2.0000 -0.4025215 -10.9532 (HOMO) 16 -0.2212009 -6.0192 (LUMO) 17 -0.2211879 -6.0188 18 -0.0899223 -2.4469 19 0.1181313 3.2145 20 0.1377925 3.7495 ... ... ... 30 0.6741822 18.3454 ------------------------------------------------------------- HL-Gap 0.1813206 Eh 4.9340 eV Fermi-level -0.3118612 Eh -8.4862 eV SCC (total) 0 d, 0 h, 0 min, 0.033 sec SCC setup ... 0 min, 0.000 sec ( 0.483%) Dispersion ... 0 min, 0.000 sec ( 0.248%) classical contributions ... 0 min, 0.000 sec ( 0.090%) integral evaluation ... 0 min, 0.002 sec ( 5.454%) iterations ... 0 min, 0.027 sec ( 80.057%) molecular gradient ... 0 min, 0.004 sec ( 13.098%) printout ... 0 min, 0.000 sec ( 0.532%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.879640611397 Eh :: :: gradient norm 0.000229130871 Eh/a0 :: :: HOMO-LUMO gap 4.933984539935 eV :: ::.................................................:: :: SCC energy -16.196604837071 Eh :: :: -> isotropic ES 0.000792285296 Eh :: :: -> anisotropic ES 0.002517056106 Eh :: :: -> anisotropic XC 0.012386338819 Eh :: :: -> dispersion -0.008019545150 Eh :: :: repulsion energy 0.316957441898 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.879640611397 Eh | | GRADIENT NORM 0.000229130871 Eh/α | | HOMO-LUMO GAP 4.933984539935 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/06/26 at 09:13:01.331 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.047 sec * cpu-time: 0 d, 0 h, 0 min, 0.026 sec * ratio c/w: 0.549 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.033 sec * cpu-time: 0 d, 0 h, 0 min, 0.012 sec * ratio c/w: 0.371 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.879640611400 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... (new redundants).... done Validating the new internal coordinates .... (new 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 .... 12 Number of internal coordinates .... 54 Current Energy .... -15.879640611 Eh Current gradient norm .... 0.000229131 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 .... 0.999999659 Lowest eigenvalues of augmented Hessian: -0.000000069 0.025858500 0.026024548 0.026026832 0.026034093 Length of the computed step .... 0.000825581 The final length of the internal step .... 0.000825581 Converting the step to cartesian space: Initial RMS(Int)= 0.0001123473 Transforming coordinates: Iter 0: RMS(Cart)= 0.0001364097 RMS(Int)= 0.0001123433 Iter 1: RMS(Cart)= 0.0000000115 RMS(Int)= 0.0000000096 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000047066 0.0000050000 YES RMS gradient 0.0000197543 0.0001000000 YES MAX gradient 0.0000576598 0.0003000000 YES RMS step 0.0001123473 0.0020000000 YES MAX step 0.0002850650 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.00 Max(Dihed) 0.02 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3846 0.000030 -0.0000 1.3846 2. B(C 2,C 1) 1.3846 -0.000006 -0.0000 1.3846 3. B(C 3,C 2) 1.3846 0.000022 -0.0000 1.3846 4. B(C 4,C 3) 1.3846 0.000009 -0.0000 1.3846 5. B(C 5,C 4) 1.3846 0.000010 -0.0000 1.3846 6. B(C 5,C 0) 1.3846 -0.000003 -0.0000 1.3846 7. B(H 6,C 0) 1.0804 -0.000055 0.0001 1.0805 8. B(H 7,C 1) 1.0804 -0.000056 0.0001 1.0805 9. B(H 8,C 2) 1.0804 -0.000052 0.0001 1.0805 10. B(H 9,C 3) 1.0804 -0.000058 0.0001 1.0805 11. B(H 10,C 4) 1.0804 -0.000054 0.0001 1.0805 12. B(H 11,C 5) 1.0804 -0.000052 0.0001 1.0805 13. A(C 1,C 0,C 5) 120.00 -0.000004 0.00 120.00 14. A(C 1,C 0,H 6) 120.00 -0.000008 0.00 120.00 15. A(C 5,C 0,H 6) 120.01 0.000011 -0.00 120.00 16. A(C 2,C 1,H 7) 120.01 0.000012 -0.00 120.00 17. A(C 0,C 1,C 2) 120.00 -0.000008 0.00 120.00 18. A(C 0,C 1,H 7) 120.00 -0.000004 0.00 120.00 19. A(C 3,C 2,H 8) 119.99 -0.000013 0.00 120.00 20. A(C 1,C 2,H 8) 120.00 -0.000002 0.00 120.00 21. A(C 1,C 2,C 3) 120.01 0.000015 -0.00 120.00 22. A(C 4,C 3,H 9) 120.00 0.000007 -0.00 120.00 23. A(C 2,C 3,H 9) 120.00 0.000006 -0.00 120.00 24. A(C 2,C 3,C 4) 120.00 -0.000013 0.00 120.00 25. A(C 3,C 4,H 10) 120.00 -0.000006 0.00 120.00 26. A(C 3,C 4,C 5) 120.00 0.000002 -0.00 120.00 27. A(C 5,C 4,H 10) 120.00 0.000004 -0.00 120.00 28. A(C 0,C 5,C 4) 120.00 0.000008 -0.00 120.00 29. A(C 4,C 5,H 11) 120.00 0.000001 -0.00 120.00 30. A(C 0,C 5,H 11) 120.00 -0.000009 0.00 120.00 31. D(H 7,C 1,C 0,C 5) -179.99 0.000003 -0.01 -179.99 32. D(H 7,C 1,C 0,H 6) 0.01 0.000003 -0.01 0.00 33. D(C 2,C 1,C 0,H 6) -180.00 0.000001 -0.00 -180.00 34. D(C 2,C 1,C 0,C 5) 0.01 0.000001 -0.00 0.00 35. D(H 8,C 2,C 1,C 0) 179.98 -0.000005 0.01 179.99 36. D(C 3,C 2,C 1,C 0) -0.01 -0.000003 0.01 -0.00 37. D(C 3,C 2,C 1,H 7) 179.98 -0.000005 0.01 179.99 38. D(H 8,C 2,C 1,H 7) -0.03 -0.000007 0.02 -0.01 39. D(H 9,C 3,C 2,H 8) 0.01 0.000004 -0.01 0.01 40. D(H 9,C 3,C 2,C 1) -179.99 0.000002 -0.00 -180.00 41. D(C 4,C 3,C 2,H 8) -179.99 0.000004 -0.01 -179.99 42. D(C 4,C 3,C 2,C 1) 0.01 0.000002 -0.00 0.00 43. D(H 10,C 4,C 3,C 2) -179.99 0.000003 -0.01 -179.99 44. D(C 5,C 4,C 3,H 9) -180.00 0.000001 -0.00 -180.00 45. D(C 5,C 4,C 3,C 2) 0.00 0.000001 -0.00 0.00 46. D(H 10,C 4,C 3,H 9) 0.01 0.000003 -0.01 0.01 47. D(H 11,C 5,C 4,H 10) -0.03 -0.000007 0.02 -0.01 48. D(C 0,C 5,C 4,H 10) 179.98 -0.000005 0.01 179.99 49. D(C 0,C 5,C 4,C 3) -0.01 -0.000003 0.01 -0.00 50. D(H 11,C 5,C 0,H 6) 0.02 0.000004 -0.01 0.01 51. D(H 11,C 5,C 0,C 1) -179.98 0.000004 -0.01 -179.99 52. D(H 11,C 5,C 4,C 3) 179.98 -0.000005 0.01 179.99 53. D(C 4,C 5,C 0,H 6) -179.99 0.000002 -0.00 -180.00 54. D(C 4,C 5,C 0,C 1) 0.01 0.000002 -0.00 0.00 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 3 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.372604 -0.220263 0.005470 C 0.502729 -1.297417 -0.008729 C -0.865058 -1.082608 -0.013747 C -1.363056 0.209299 -0.004464 C -0.493181 1.286414 0.009778 C 0.874634 1.071623 0.014697 H 2.439965 -0.387928 0.009359 H 0.891353 -2.305537 -0.015842 H -1.543894 -1.923121 -0.024963 H -2.430428 0.376871 -0.008335 H -0.881765 2.294553 0.017113 H 1.553446 1.912154 0.025671 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.593846 -0.416236 0.010338 1 C 6.0000 0 12.011 0.950021 -2.451763 -0.016495 2 C 6.0000 0 12.011 -1.634724 -2.045833 -0.025978 3 C 6.0000 0 12.011 -2.575803 0.395518 -0.008436 4 C 6.0000 0 12.011 -0.931978 2.430971 0.018478 5 C 6.0000 0 12.011 1.652819 2.025074 0.027773 6 H 1.0000 0 1.008 4.610866 -0.733078 0.017686 7 H 1.0000 0 1.008 1.684413 -4.356833 -0.029937 8 H 1.0000 0 1.008 -2.917537 -3.634172 -0.047173 9 H 1.0000 0 1.008 -4.592843 0.712184 -0.015750 10 H 1.0000 0 1.008 -1.666294 4.336076 0.032339 11 H 1.0000 0 1.008 2.935588 3.613447 0.048512 ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | | Aditya W. Sakti | | Departemen Kimia | | Universitas Pertamina | ----------------------------------------------------------- * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 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 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 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, J. Koopman C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2022/06/26 at 09:13:01.384 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 12 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.26850588191834 ID Z sym. atoms 1 6 C 1-6 2 1 H 7-12 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 18 : : # electrons 30 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -16.1965611 -0.161966E+02 0.876E-04 4.93 0.0 T 2 -16.1965611 -0.258140E-09 0.515E-04 4.93 56.0 T 3 -16.1965611 0.267484E-10 0.814E-05 4.93 354.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6416606 -17.4605 ... ... ... ... 9 2.0000 -0.4763530 -12.9622 10 2.0000 -0.4763503 -12.9622 11 2.0000 -0.4747601 -12.9189 12 2.0000 -0.4214018 -11.4669 13 2.0000 -0.4213924 -11.4667 14 2.0000 -0.4025298 -10.9534 15 2.0000 -0.4025275 -10.9533 (HOMO) 16 -0.2211971 -6.0191 (LUMO) 17 -0.2211902 -6.0189 18 -0.0899154 -2.4467 19 0.1180093 3.2112 20 0.1377152 3.7474 ... ... ... 30 0.6741465 18.3445 ------------------------------------------------------------- HL-Gap 0.1813304 Eh 4.9343 eV Fermi-level -0.3118623 Eh -8.4862 eV SCC (total) 0 d, 0 h, 0 min, 0.027 sec SCC setup ... 0 min, 0.000 sec ( 0.523%) Dispersion ... 0 min, 0.000 sec ( 0.301%) classical contributions ... 0 min, 0.000 sec ( 0.107%) integral evaluation ... 0 min, 0.002 sec ( 7.369%) iterations ... 0 min, 0.021 sec ( 74.824%) molecular gradient ... 0 min, 0.004 sec ( 16.188%) printout ... 0 min, 0.000 sec ( 0.641%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.879640652449 Eh :: :: gradient norm 0.000058531220 Eh/a0 :: :: HOMO-LUMO gap 4.934252272558 eV :: ::.................................................:: :: SCC energy -16.196561052560 Eh :: :: -> isotropic ES 0.000791525912 Eh :: :: -> anisotropic ES 0.002517595461 Eh :: :: -> anisotropic XC 0.012388537747 Eh :: :: -> dispersion -0.008019556015 Eh :: :: repulsion energy 0.316913616164 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.879640652449 Eh | | GRADIENT NORM 0.000058531220 Eh/α | | HOMO-LUMO GAP 4.934252272558 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/06/26 at 09:13:01.425 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.041 sec * cpu-time: 0 d, 0 h, 0 min, 0.024 sec * ratio c/w: 0.580 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.028 sec * cpu-time: 0 d, 0 h, 0 min, 0.011 sec * ratio c/w: 0.383 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.879640652450 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** Timings for individual modules: Sum of individual times ... 0.381 sec (= 0.006 min) Geometry relaxation ... 0.109 sec (= 0.002 min) 28.6 % XTB module ... 0.272 sec (= 0.005 min) 71.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 579 msec