***************** * 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 .... 45 The number of degrees of freedom .... 48 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3919 0.620399 2. B(C 2,C 1) 1.3957 0.611948 3. B(C 3,C 2) 1.4041 0.593321 4. B(C 4,C 3) 1.4042 0.593107 5. B(C 5,C 4) 1.3958 0.611539 6. B(C 6,C 5) 1.3919 0.620385 7. B(C 7,C 6) 1.3957 0.611779 8. B(C 8,C 7) 1.4044 0.592500 9. B(C 8,C 3) 1.4144 0.571312 10. B(C 9,C 8) 1.4045 0.592387 11. B(C 9,C 0) 1.3959 0.611495 12. B(H 10,C 0) 1.0867 0.364462 13. B(H 11,C 1) 1.0868 0.364314 14. B(H 12,C 2) 1.0877 0.363213 15. B(H 13,C 4) 1.0877 0.363158 16. B(H 14,C 5) 1.0868 0.364295 17. B(H 15,C 6) 1.0867 0.364450 18. B(H 16,C 7) 1.0877 0.363102 19. B(H 17,C 9) 1.0877 0.363109 20. A(C 9,C 0,H 10) 119.9743 0.352803 21. A(C 1,C 0,H 10) 120.0459 0.353668 22. A(C 1,C 0,C 9) 119.9797 0.433039 23. A(C 0,C 1,C 2) 119.9932 0.433097 24. A(C 2,C 1,H 11) 119.9478 0.352823 25. A(C 0,C 1,H 11) 120.0588 0.353643 26. A(C 1,C 2,C 3) 120.7496 0.429638 27. A(C 1,C 2,H 12) 118.9336 0.352642 28. A(C 3,C 2,H 12) 120.3164 0.350804 29. A(C 2,C 3,C 4) 121.4537 0.427236 30. A(C 2,C 3,C 8) 119.2805 0.424382 31. A(C 4,C 3,C 8) 119.2655 0.424354 32. A(C 5,C 4,H 13) 118.9074 0.352594 33. A(C 3,C 4,H 13) 120.3311 0.350774 34. A(C 3,C 4,C 5) 120.7608 0.429559 35. A(C 6,C 5,H 14) 120.0685 0.353639 36. A(C 4,C 5,H 14) 119.9533 0.352780 37. A(C 4,C 5,C 6) 119.9782 0.433043 38. A(C 7,C 6,H 15) 119.9749 0.352829 39. A(C 5,C 6,H 15) 120.0378 0.353664 40. A(C 5,C 6,C 7) 119.9871 0.433073 41. A(C 8,C 7,H 16) 120.3196 0.350704 42. A(C 6,C 7,H 16) 118.9207 0.352608 43. A(C 6,C 7,C 8) 120.7594 0.429511 44. A(C 7,C 8,C 9) 121.5134 0.427037 45. A(C 3,C 8,C 9) 119.2389 0.424262 46. A(C 3,C 8,C 7) 119.2471 0.424277 47. A(C 8,C 9,H 17) 120.3290 0.350694 48. A(C 0,C 9,H 17) 118.9152 0.352581 49. A(C 0,C 9,C 8) 120.7553 0.429460 50. D(H 11,C 1,C 0,H 10) -0.1152 0.026636 51. D(C 2,C 1,C 0,C 9) -0.1863 0.026636 52. D(H 11,C 1,C 0,C 9) 179.9457 0.026636 53. D(C 2,C 1,C 0,H 10) 179.7528 0.026636 54. D(C 3,C 2,C 1,C 0) -0.2982 0.025873 55. D(H 12,C 2,C 1,H 11) -0.2122 0.025873 56. D(C 3,C 2,C 1,H 11) 179.5700 0.025873 57. D(H 12,C 2,C 1,C 0) 179.9197 0.025873 58. D(C 8,C 3,C 2,H 12) -179.6590 0.024240 59. D(C 4,C 3,C 2,H 12) 0.5392 0.024240 60. D(C 4,C 3,C 2,C 1) -179.2400 0.024240 61. D(C 8,C 3,C 2,C 1) 0.5619 0.024240 62. D(H 13,C 4,C 3,C 2) -0.0185 0.024221 63. D(C 5,C 4,C 3,C 8) -0.1324 0.024221 64. D(C 5,C 4,C 3,C 2) 179.6695 0.024221 65. D(H 13,C 4,C 3,C 8) -179.8204 0.024221 66. D(H 14,C 5,C 4,H 13) 0.1419 0.025836 67. D(H 14,C 5,C 4,C 3) -179.5504 0.025836 68. D(C 6,C 5,C 4,H 13) -179.9345 0.025836 69. D(C 6,C 5,C 4,C 3) 0.3732 0.025836 70. D(H 15,C 6,C 5,H 14) -0.1351 0.026634 71. D(H 15,C 6,C 5,C 4) 179.9414 0.026634 72. D(C 7,C 6,C 5,H 14) 179.7141 0.026634 73. D(C 7,C 6,C 5,C 4) -0.2094 0.026634 74. D(H 16,C 7,C 6,H 15) -0.1353 0.025858 75. D(H 16,C 7,C 6,C 5) -179.9845 0.025858 76. D(C 8,C 7,C 6,H 15) 179.6551 0.025858 77. D(C 8,C 7,C 6,C 5) -0.1942 0.025858 78. D(C 9,C 8,C 3,C 2) -0.3436 0.022394 79. D(C 7,C 8,C 3,C 4) -0.2658 0.022394 80. D(C 7,C 8,C 3,C 2) 179.9279 0.022394 81. D(C 9,C 8,C 7,H 16) 0.4962 0.024169 82. D(C 9,C 8,C 7,C 6) -179.2913 0.024169 83. D(C 3,C 8,C 7,H 16) -179.7817 0.024169 84. D(C 3,C 8,C 7,C 6) 0.4308 0.024169 85. D(C 9,C 8,C 3,C 4) 179.4627 0.022394 86. D(H 17,C 9,C 8,C 7) -0.1604 0.024159 87. D(C 0,C 9,C 8,C 7) 179.5884 0.024159 88. D(C 0,C 9,C 8,C 3) -0.1337 0.024159 89. D(H 17,C 9,C 0,H 10) 0.2154 0.025832 90. D(H 17,C 9,C 0,C 1) -179.8454 0.025832 91. D(H 17,C 9,C 8,C 3) -179.8825 0.024159 92. D(C 8,C 9,C 0,H 10) -179.5369 0.025832 93. D(C 8,C 9,C 0,C 1) 0.4023 0.025832 ----------------------------------------------------------------- Number of atoms .... 18 Number of degrees of freedom .... 93 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.431150 -0.696950 -0.009500 C 2.431520 0.694960 -0.003620 C 1.222970 1.392930 0.006450 C -0.002180 0.707060 0.004490 C -1.226640 1.394340 -0.001370 C -2.436240 0.697810 -0.010170 C -2.437350 -0.694110 -0.005370 C -1.229030 -1.392640 0.003820 C -0.003150 -0.707300 0.004240 C 1.221920 -1.394170 -0.001390 H 3.371650 -1.241270 -0.021400 H 3.372300 1.239120 -0.009030 H 1.243380 2.480380 0.012260 H -1.246110 2.481860 -0.004220 H -3.376340 1.243070 -0.022020 H -3.378530 -1.237370 -0.011250 H -1.250140 -2.480170 0.007200 H 1.241860 -2.481720 -0.003600 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.594208 -1.317045 -0.017952 1 C 6.0000 0 12.011 4.594907 1.313284 -0.006841 2 C 6.0000 0 12.011 2.311078 2.632256 0.012189 3 C 6.0000 0 12.011 -0.004120 1.336150 0.008485 4 C 6.0000 0 12.011 -2.318014 2.634921 -0.002589 5 C 6.0000 0 12.011 -4.603826 1.318670 -0.019219 6 C 6.0000 0 12.011 -4.605924 -1.311678 -0.010148 7 C 6.0000 0 12.011 -2.322530 -2.631708 0.007219 8 C 6.0000 0 12.011 -0.005953 -1.336603 0.008012 9 C 6.0000 0 12.011 2.309094 -2.634599 -0.002627 10 H 1.0000 0 1.008 6.371495 -2.345660 -0.040440 11 H 1.0000 0 1.008 6.372723 2.341597 -0.017064 12 H 1.0000 0 1.008 2.349648 4.687239 0.023168 13 H 1.0000 0 1.008 -2.354807 4.690036 -0.007975 14 H 1.0000 0 1.008 -6.380358 2.349062 -0.041612 15 H 1.0000 0 1.008 -6.384496 -2.338290 -0.021259 16 H 1.0000 0 1.008 -2.362422 -4.686842 0.013606 17 H 1.0000 0 1.008 2.346775 -4.689771 -0.006803 ----------------------------------------------------------- | ===================== | | 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 2022/07/07 at 15:20:24.123 ------------------------------------------------- | 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 : 18 number of electrons : 48 charge : 0 spin : 0.0 first test random number : 0.16668751951752 ID Z sym. atoms 1 6 C 1-10 2 1 H 11-18 ------------------------------------------------- | 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 48 : : # atomic orbitals 48 : : # shells 28 : : # electrons 48 : : 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 -25.9378305 -0.259378E+02 0.490E+00 2.96 0.0 T 2 -25.9535669 -0.157364E-01 0.293E+00 2.95 1.0 T 3 -25.9493759 0.419097E-02 0.679E-01 2.95 1.0 T 4 -25.9535699 -0.419396E-02 0.302E-01 2.94 1.0 T 5 -25.9552676 -0.169777E-02 0.375E-02 2.94 1.0 T 6 -25.9552667 0.971702E-06 0.168E-02 2.94 1.4 T 7 -25.9552686 -0.194801E-05 0.193E-03 2.94 12.2 T 8 -25.9552686 -0.364200E-07 0.992E-04 2.94 23.8 T 9 -25.9552687 -0.123421E-07 0.369E-04 2.94 63.8 T *** convergence criteria satisfied after 9 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6472061 -17.6114 ... ... ... ... 18 2.0000 -0.4482517 -12.1975 19 2.0000 -0.4411147 -12.0033 20 2.0000 -0.4226697 -11.5014 21 2.0000 -0.4150354 -11.2937 22 2.0000 -0.4148640 -11.2890 23 2.0000 -0.4003692 -10.8946 24 2.0000 -0.3725075 -10.1364 (HOMO) 25 -0.2643780 -7.1941 (LUMO) 26 -0.2245099 -6.1092 27 -0.1904956 -5.1836 28 -0.1480238 -4.0279 29 -0.0559986 -1.5238 ... ... ... 48 0.6953987 18.9228 ------------------------------------------------------------- HL-Gap 0.1081295 Eh 2.9424 eV Fermi-level -0.3184427 Eh -8.6653 eV SCC (total) 0 d, 0 h, 0 min, 0.033 sec SCC setup ... 0 min, 0.000 sec ( 1.254%) Dispersion ... 0 min, 0.000 sec ( 0.294%) classical contributions ... 0 min, 0.000 sec ( 1.349%) integral evaluation ... 0 min, 0.002 sec ( 7.277%) iterations ... 0 min, 0.024 sec ( 74.474%) molecular gradient ... 0 min, 0.005 sec ( 14.910%) printout ... 0 min, 0.000 sec ( 0.416%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -25.471091538491 Eh :: :: gradient norm 0.071009703224 Eh/a0 :: :: HOMO-LUMO gap 2.942352200933 eV :: ::.................................................:: :: SCC energy -25.955268656392 Eh :: :: -> isotropic ES 0.001051905563 Eh :: :: -> anisotropic ES 0.003464366745 Eh :: :: -> anisotropic XC 0.018143941647 Eh :: :: -> dispersion -0.016596555307 Eh :: :: repulsion energy 0.484141108861 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -25.471091538491 Eh | | GRADIENT NORM 0.071009703224 Eh/α | | HOMO-LUMO GAP 2.942352200933 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/07 at 15:20:24.190 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.067 sec * cpu-time: 0 d, 0 h, 0 min, 0.030 sec * ratio c/w: 0.447 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.033 sec * cpu-time: 0 d, 0 h, 0 min, 0.017 sec * ratio c/w: 0.526 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -25.471091538490 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 93 Current Energy .... -25.471091538 Eh Current gradient norm .... 0.071009703 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 .... 0.996117656 Lowest eigenvalues of augmented Hessian: -0.004132750 0.023561830 0.023760870 0.023823661 0.024903798 Length of the computed step .... 0.088375005 The final length of the internal step .... 0.088375005 Converting the step to cartesian space: Initial RMS(Int)= 0.0091640611 Transforming coordinates: Iter 0: RMS(Cart)= 0.0157440434 RMS(Int)= 0.9212153429 Iter 1: RMS(Cart)= 0.0000674589 RMS(Int)= 0.0000407755 Iter 2: RMS(Cart)= 0.0000006676 RMS(Int)= 0.0000005505 Iter 3: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000064 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0050308342 0.0001000000 NO MAX gradient 0.0221288524 0.0003000000 NO RMS step 0.0091640611 0.0020000000 NO MAX step 0.0363998477 0.0040000000 NO ........................................................ Max(Bonds) 0.0193 Max(Angles) 0.43 Max(Dihed) 0.36 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) 1.3919 -0.005403 0.0041 1.3960 2. B(C 2,C 1) 1.3957 0.021967 -0.0191 1.3766 3. B(C 3,C 2) 1.4041 -0.001118 0.0012 1.4053 4. B(C 4,C 3) 1.4042 -0.001033 0.0012 1.4053 5. B(C 5,C 4) 1.3958 0.022103 -0.0192 1.3766 6. B(C 6,C 5) 1.3919 -0.005402 0.0041 1.3960 7. B(C 7,C 6) 1.3957 0.022044 -0.0192 1.3766 8. B(C 8,C 7) 1.4044 -0.000763 0.0009 1.4054 9. B(C 8,C 3) 1.4144 -0.005120 0.0057 1.4201 10. B(C 9,C 8) 1.4045 -0.000731 0.0009 1.4054 11. B(C 9,C 0) 1.3959 0.022129 -0.0193 1.3766 12. B(H 10,C 0) 1.0867 0.004551 -0.0065 1.0802 13. B(H 11,C 1) 1.0868 0.004601 -0.0066 1.0802 14. B(H 12,C 2) 1.0877 0.004822 -0.0069 1.0807 15. B(H 13,C 4) 1.0877 0.004845 -0.0070 1.0807 16. B(H 14,C 5) 1.0868 0.004625 -0.0066 1.0802 17. B(H 15,C 6) 1.0867 0.004548 -0.0065 1.0802 18. B(H 16,C 7) 1.0877 0.004871 -0.0070 1.0807 19. B(H 17,C 9) 1.0877 0.004872 -0.0070 1.0807 20. A(C 9,C 0,H 10) 119.97 0.001753 -0.20 119.77 21. A(C 1,C 0,H 10) 120.05 0.001159 -0.11 119.94 22. A(C 1,C 0,C 9) 119.98 -0.002913 0.31 120.29 23. A(C 0,C 1,C 2) 119.99 -0.002826 0.30 120.29 24. A(C 2,C 1,H 11) 119.95 0.001658 -0.19 119.76 25. A(C 0,C 1,H 11) 120.06 0.001168 -0.11 119.95 26. A(C 1,C 2,C 3) 120.75 0.000834 -0.09 120.65 27. A(C 1,C 2,H 12) 118.93 -0.002503 0.38 119.32 28. A(C 3,C 2,H 12) 120.32 0.001668 -0.29 120.03 29. A(C 2,C 3,C 4) 121.45 -0.004232 0.43 121.89 30. A(C 2,C 3,C 8) 119.28 0.002144 -0.22 119.06 31. A(C 4,C 3,C 8) 119.27 0.002088 -0.21 119.05 32. A(C 5,C 4,H 13) 118.91 -0.002544 0.39 119.30 33. A(C 3,C 4,H 13) 120.33 0.001700 -0.29 120.04 34. A(C 3,C 4,C 5) 120.76 0.000843 -0.10 120.66 35. A(C 6,C 5,H 14) 120.07 0.001190 -0.11 119.96 36. A(C 4,C 5,H 14) 119.95 0.001688 -0.19 119.76 37. A(C 4,C 5,C 6) 119.98 -0.002879 0.31 120.28 38. A(C 7,C 6,H 15) 119.97 0.001743 -0.20 119.77 39. A(C 5,C 6,H 15) 120.04 0.001137 -0.10 119.93 40. A(C 5,C 6,C 7) 119.99 -0.002880 0.30 120.29 41. A(C 8,C 7,H 16) 120.32 0.001702 -0.29 120.03 42. A(C 6,C 7,H 16) 118.92 -0.002513 0.39 119.31 43. A(C 6,C 7,C 8) 120.76 0.000811 -0.10 120.66 44. A(C 7,C 8,C 9) 121.51 -0.003997 0.40 121.92 45. A(C 3,C 8,C 9) 119.24 0.001981 -0.20 119.04 46. A(C 3,C 8,C 7) 119.25 0.002016 -0.20 119.04 47. A(C 8,C 9,H 17) 120.33 0.001730 -0.29 120.03 48. A(C 0,C 9,H 17) 118.92 -0.002508 0.39 119.30 49. A(C 0,C 9,C 8) 120.76 0.000778 -0.09 120.66 50. D(H 11,C 1,C 0,H 10) -0.12 -0.000005 0.02 -0.09 51. D(C 2,C 1,C 0,C 9) -0.19 -0.000032 0.08 -0.10 52. D(H 11,C 1,C 0,C 9) 179.95 0.000031 -0.04 179.91 53. D(C 2,C 1,C 0,H 10) 179.75 -0.000068 0.14 179.89 54. D(C 3,C 2,C 1,C 0) -0.30 -0.000070 0.17 -0.13 55. D(H 12,C 2,C 1,H 11) -0.21 -0.000047 0.10 -0.12 56. D(C 3,C 2,C 1,H 11) 179.57 -0.000134 0.28 179.85 57. D(H 12,C 2,C 1,C 0) 179.92 0.000016 -0.02 179.90 58. D(C 8,C 3,C 2,H 12) -179.66 0.000059 -0.10 -179.76 59. D(C 4,C 3,C 2,H 12) 0.54 0.000086 -0.17 0.37 60. D(C 4,C 3,C 2,C 1) -179.24 0.000183 -0.36 -179.60 61. D(C 8,C 3,C 2,C 1) 0.56 0.000156 -0.29 0.27 62. D(H 13,C 4,C 3,C 2) -0.02 0.000044 -0.07 -0.08 63. D(C 5,C 4,C 3,C 8) -0.13 -0.000055 0.09 -0.05 64. D(C 5,C 4,C 3,C 2) 179.67 -0.000081 0.16 179.83 65. D(H 13,C 4,C 3,C 8) -179.82 0.000071 -0.14 -179.96 66. D(H 14,C 5,C 4,H 13) 0.14 0.000031 -0.04 0.10 67. D(H 14,C 5,C 4,C 3) -179.55 0.000141 -0.26 -179.81 68. D(C 6,C 5,C 4,H 13) -179.93 -0.000010 0.03 -179.91 69. D(C 6,C 5,C 4,C 3) 0.37 0.000101 -0.19 0.18 70. D(H 15,C 6,C 5,H 14) -0.14 -0.000012 0.03 -0.10 71. D(H 15,C 6,C 5,C 4) 179.94 0.000028 -0.03 179.91 72. D(C 7,C 6,C 5,H 14) 179.71 -0.000078 0.16 179.88 73. D(C 7,C 6,C 5,C 4) -0.21 -0.000038 0.09 -0.12 74. D(H 16,C 7,C 6,H 15) -0.14 -0.000029 0.06 -0.08 75. D(H 16,C 7,C 6,C 5) -179.98 0.000038 -0.07 -180.05 76. D(C 8,C 7,C 6,H 15) 179.66 -0.000109 0.23 179.89 77. D(C 8,C 7,C 6,C 5) -0.19 -0.000042 0.11 -0.09 78. D(C 9,C 8,C 3,C 2) -0.34 -0.000083 0.17 -0.18 79. D(C 7,C 8,C 3,C 4) -0.27 -0.000055 0.12 -0.15 80. D(C 7,C 8,C 3,C 2) 179.93 -0.000017 0.04 179.97 81. D(C 9,C 8,C 7,H 16) 0.50 0.000076 -0.16 0.34 82. D(C 9,C 8,C 7,C 6) -179.29 0.000165 -0.34 -179.63 83. D(C 3,C 8,C 7,H 16) -179.78 0.000025 -0.04 -179.82 84. D(C 3,C 8,C 7,C 6) 0.43 0.000115 -0.21 0.22 85. D(C 9,C 8,C 3,C 4) 179.46 -0.000122 0.24 179.70 86. D(H 17,C 9,C 8,C 7) -0.16 0.000007 0.01 -0.15 87. D(C 0,C 9,C 8,C 7) 179.59 -0.000103 0.20 179.79 88. D(C 0,C 9,C 8,C 3) -0.13 -0.000053 0.08 -0.06 89. D(H 17,C 9,C 0,H 10) 0.22 0.000043 -0.07 0.15 90. D(H 17,C 9,C 0,C 1) -179.85 0.000007 -0.01 -179.86 91. D(H 17,C 9,C 8,C 3) -179.88 0.000058 -0.12 -180.00 92. D(C 8,C 9,C 0,H 10) -179.54 0.000141 -0.26 -179.80 93. D(C 8,C 9,C 0,C 1) 0.40 0.000105 -0.20 0.20 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.414135 -0.699086 -0.006775 C 2.414821 0.696963 -0.003313 C 1.226571 1.391929 0.001600 C -0.002248 0.710122 0.000415 C -1.230322 1.393304 -0.002910 C -2.419482 0.699799 -0.007574 C -2.420363 -0.696257 -0.005261 C -1.232213 -1.391384 -0.000676 C -0.003141 -0.709920 -0.000088 C 1.225136 -1.392847 -0.003148 H 3.349911 -1.238622 -0.012404 H 3.351074 1.235770 -0.004726 H 1.245529 2.472464 0.005901 H -1.248272 2.473872 -0.003264 H -3.355040 1.239745 -0.013198 H -3.356808 -1.234683 -0.007451 H -1.251490 -2.471930 0.001927 H 1.243243 -2.473410 -0.003535 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.562053 -1.321081 -0.012803 1 C 6.0000 0 12.011 4.563350 1.317068 -0.006261 2 C 6.0000 0 12.011 2.317883 2.630365 0.003024 3 C 6.0000 0 12.011 -0.004248 1.341937 0.000784 4 C 6.0000 0 12.011 -2.324972 2.632963 -0.005498 5 C 6.0000 0 12.011 -4.572159 1.322429 -0.014313 6 C 6.0000 0 12.011 -4.573822 -1.315735 -0.009942 7 C 6.0000 0 12.011 -2.328545 -2.629334 -0.001277 8 C 6.0000 0 12.011 -0.005936 -1.341554 -0.000167 9 C 6.0000 0 12.011 2.315172 -2.632099 -0.005949 10 H 1.0000 0 1.008 6.330413 -2.340656 -0.023440 11 H 1.0000 0 1.008 6.332611 2.335267 -0.008931 12 H 1.0000 0 1.008 2.353709 4.672280 0.011152 13 H 1.0000 0 1.008 -2.358892 4.674940 -0.006168 14 H 1.0000 0 1.008 -6.340108 2.342778 -0.024940 15 H 1.0000 0 1.008 -6.343447 -2.333212 -0.014081 16 H 1.0000 0 1.008 -2.364973 -4.671270 0.003642 17 H 1.0000 0 1.008 2.349389 -4.674068 -0.006680 ----------------------------------------------------------- | ===================== | | 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 2022/07/07 at 15:20:24.249 ------------------------------------------------- | 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 : 18 number of electrons : 48 charge : 0 spin : 0.0 first test random number : 0.97338280632673 ID Z sym. atoms 1 6 C 1-10 2 1 H 11-18 ------------------------------------------------- | 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 48 : : # atomic orbitals 48 : : # shells 28 : : # electrons 48 : : 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 -25.9786931 -0.259787E+02 0.118E-01 3.13 0.0 T 2 -25.9787030 -0.990911E-05 0.763E-02 3.13 1.0 T 3 -25.9786939 0.909114E-05 0.262E-02 3.13 1.0 T 4 -25.9787067 -0.128128E-04 0.391E-03 3.13 6.0 T 5 -25.9787069 -0.216495E-06 0.150E-03 3.13 15.7 T 6 -25.9787069 -0.409635E-09 0.282E-04 3.13 83.5 T 7 -25.9787069 -0.118472E-08 0.682E-05 3.13 345.6 T *** convergence criteria satisfied after 7 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6478438 -17.6287 ... ... ... ... 18 2.0000 -0.4501446 -12.2491 19 2.0000 -0.4405135 -11.9870 20 2.0000 -0.4241827 -11.5426 21 2.0000 -0.4148178 -11.2878 22 2.0000 -0.4138409 -11.2612 23 2.0000 -0.3992694 -10.8647 24 2.0000 -0.3754932 -10.2177 (HOMO) 25 -0.2603377 -7.0841 (LUMO) 26 -0.2253287 -6.1315 27 -0.1874631 -5.1011 28 -0.1438227 -3.9136 29 -0.0535899 -1.4583 ... ... ... 48 0.7057252 19.2038 ------------------------------------------------------------- HL-Gap 0.1151555 Eh 3.1335 eV Fermi-level -0.3179155 Eh -8.6509 eV SCC (total) 0 d, 0 h, 0 min, 0.012 sec SCC setup ... 0 min, 0.000 sec ( 1.173%) Dispersion ... 0 min, 0.000 sec ( 0.883%) classical contributions ... 0 min, 0.000 sec ( 0.279%) integral evaluation ... 0 min, 0.002 sec ( 16.129%) iterations ... 0 min, 0.005 sec ( 39.377%) molecular gradient ... 0 min, 0.005 sec ( 40.857%) printout ... 0 min, 0.000 sec ( 1.212%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -25.473780378997 Eh :: :: gradient norm 0.030672666701 Eh/a0 :: :: HOMO-LUMO gap 3.133541874372 eV :: ::.................................................:: :: SCC energy -25.978706936102 Eh :: :: -> isotropic ES 0.001098325498 Eh :: :: -> anisotropic ES 0.003287034302 Eh :: :: -> anisotropic XC 0.017444908307 Eh :: :: -> dispersion -0.016648746260 Eh :: :: repulsion energy 0.504889662072 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -25.473780378997 Eh | | GRADIENT NORM 0.030672666701 Eh/α | | HOMO-LUMO GAP 3.133541874372 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/07 at 15:20:24.273 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.024 sec * cpu-time: 0 d, 0 h, 0 min, 0.023 sec * ratio c/w: 0.976 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.012 sec * cpu-time: 0 d, 0 h, 0 min, 0.012 sec * ratio c/w: 0.953 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -25.473780379000 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 93 Current Energy .... -25.473780379 Eh Current gradient norm .... 0.030672667 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 .... 0.998670259 Lowest eigenvalues of augmented Hessian: -0.000820603 0.023553763 0.023759735 0.023815039 0.024903442 Length of the computed step .... 0.051621668 The final length of the internal step .... 0.051621668 Converting the step to cartesian space: Initial RMS(Int)= 0.0053529176 Transforming coordinates: Iter 0: RMS(Cart)= 0.0056691765 RMS(Int)= 0.9213178531 Iter 1: RMS(Cart)= 0.0000279178 RMS(Int)= 0.0000204559 Iter 2: RMS(Cart)= 0.0000001448 RMS(Int)= 0.0000001733 Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000012 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0026888405 0.0000050000 NO RMS gradient 0.0017415727 0.0001000000 NO MAX gradient 0.0065339717 0.0003000000 NO RMS step 0.0053529176 0.0020000000 NO MAX step 0.0180089755 0.0040000000 NO ........................................................ Max(Bonds) 0.0095 Max(Angles) 0.54 Max(Dihed) 0.28 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) 1.3961 -0.004165 0.0052 1.4012 2. B(C 2,C 1) 1.3766 0.006498 -0.0095 1.3671 3. B(C 3,C 2) 1.4053 -0.002635 0.0035 1.4088 4. B(C 4,C 3) 1.4053 -0.002613 0.0034 1.4088 5. B(C 5,C 4) 1.3766 0.006530 -0.0095 1.3671 6. B(C 6,C 5) 1.3961 -0.004165 0.0052 1.4012 7. B(C 7,C 6) 1.3766 0.006508 -0.0095 1.3671 8. B(C 8,C 7) 1.4054 -0.002571 0.0034 1.4087 9. B(C 8,C 3) 1.4200 -0.001107 0.0022 1.4223 10. B(C 9,C 8) 1.4054 -0.002557 0.0034 1.4087 11. B(C 9,C 0) 1.3766 0.006534 -0.0095 1.3671 12. B(H 10,C 0) 1.0802 -0.000064 -0.0004 1.0798 13. B(H 11,C 1) 1.0802 -0.000047 -0.0004 1.0798 14. B(H 12,C 2) 1.0807 0.000088 -0.0007 1.0800 15. B(H 13,C 4) 1.0807 0.000088 -0.0007 1.0800 16. B(H 14,C 5) 1.0802 -0.000052 -0.0004 1.0798 17. B(H 15,C 6) 1.0802 -0.000059 -0.0004 1.0798 18. B(H 16,C 7) 1.0807 0.000088 -0.0007 1.0800 19. B(H 17,C 9) 1.0807 0.000085 -0.0007 1.0800 20. A(C 9,C 0,H 10) 119.77 -0.000321 0.08 119.85 21. A(C 1,C 0,H 10) 119.94 0.000873 -0.18 119.76 22. A(C 1,C 0,C 9) 120.29 -0.000553 0.10 120.39 23. A(C 0,C 1,C 2) 120.29 -0.000529 0.09 120.39 24. A(C 2,C 1,H 11) 119.76 -0.000359 0.09 119.85 25. A(C 0,C 1,H 11) 119.95 0.000888 -0.19 119.76 26. A(C 1,C 2,C 3) 120.65 -0.000242 0.05 120.70 27. A(C 1,C 2,H 12) 119.32 -0.002015 0.49 119.81 28. A(C 3,C 2,H 12) 120.03 0.002257 -0.54 119.49 29. A(C 2,C 3,C 4) 121.89 -0.001598 0.29 122.18 30. A(C 2,C 3,C 8) 119.06 0.000812 -0.15 118.91 31. A(C 4,C 3,C 8) 119.05 0.000786 -0.14 118.91 32. A(C 5,C 4,H 13) 119.30 -0.002051 0.50 119.80 33. A(C 3,C 4,H 13) 120.04 0.002275 -0.54 119.50 34. A(C 3,C 4,C 5) 120.66 -0.000224 0.04 120.71 35. A(C 6,C 5,H 14) 119.95 0.000904 -0.19 119.77 36. A(C 4,C 5,H 14) 119.76 -0.000348 0.09 119.85 37. A(C 4,C 5,C 6) 120.29 -0.000556 0.10 120.38 38. A(C 7,C 6,H 15) 119.77 -0.000322 0.08 119.86 39. A(C 5,C 6,H 15) 119.93 0.000859 -0.18 119.76 40. A(C 5,C 6,C 7) 120.29 -0.000538 0.09 120.39 41. A(C 8,C 7,H 16) 120.03 0.002256 -0.54 119.49 42. A(C 6,C 7,H 16) 119.31 -0.002032 0.49 119.80 43. A(C 6,C 7,C 8) 120.66 -0.000224 0.04 120.71 44. A(C 7,C 8,C 9) 121.92 -0.001498 0.27 122.19 45. A(C 3,C 8,C 9) 119.04 0.000742 -0.13 118.90 46. A(C 3,C 8,C 7) 119.04 0.000756 -0.14 118.91 47. A(C 8,C 9,H 17) 120.03 0.002270 -0.54 119.49 48. A(C 0,C 9,H 17) 119.30 -0.002038 0.50 119.80 49. A(C 0,C 9,C 8) 120.66 -0.000232 0.04 120.71 50. D(H 11,C 1,C 0,H 10) -0.09 -0.000014 0.04 -0.05 51. D(C 2,C 1,C 0,C 9) -0.10 -0.000022 0.07 -0.03 52. D(H 11,C 1,C 0,C 9) 179.91 -0.000012 0.04 179.95 53. D(C 2,C 1,C 0,H 10) 179.89 -0.000024 0.08 179.97 54. D(C 3,C 2,C 1,C 0) -0.13 -0.000032 0.11 -0.03 55. D(H 12,C 2,C 1,H 11) -0.12 -0.000026 0.08 -0.03 56. D(C 3,C 2,C 1,H 11) 179.85 -0.000041 0.14 179.99 57. D(H 12,C 2,C 1,C 0) 179.90 -0.000016 0.05 179.95 58. D(C 8,C 3,C 2,H 12) -179.76 0.000048 -0.15 -179.91 59. D(C 4,C 3,C 2,H 12) 0.37 0.000069 -0.23 0.14 60. D(C 4,C 3,C 2,C 1) -179.60 0.000086 -0.28 -179.89 61. D(C 8,C 3,C 2,C 1) 0.27 0.000065 -0.21 0.06 62. D(H 13,C 4,C 3,C 2) -0.08 -0.000003 0.02 -0.07 63. D(C 5,C 4,C 3,C 8) -0.05 -0.000018 0.05 0.00 64. D(C 5,C 4,C 3,C 2) 179.83 -0.000039 0.12 179.95 65. D(H 13,C 4,C 3,C 8) -179.96 0.000017 -0.06 -180.01 66. D(H 14,C 5,C 4,H 13) 0.10 0.000017 -0.05 0.06 67. D(H 14,C 5,C 4,C 3) -179.81 0.000048 -0.15 -179.96 68. D(C 6,C 5,C 4,H 13) -179.91 0.000015 -0.04 -179.95 69. D(C 6,C 5,C 4,C 3) 0.18 0.000046 -0.14 0.04 70. D(H 15,C 6,C 5,H 14) -0.10 -0.000016 0.05 -0.05 71. D(H 15,C 6,C 5,C 4) 179.91 -0.000014 0.05 179.95 72. D(C 7,C 6,C 5,H 14) 179.88 -0.000028 0.09 179.97 73. D(C 7,C 6,C 5,C 4) -0.11 -0.000026 0.08 -0.03 74. D(H 16,C 7,C 6,H 15) -0.08 -0.000016 0.05 -0.03 75. D(H 16,C 7,C 6,C 5) 179.95 -0.000005 0.01 179.96 76. D(C 8,C 7,C 6,H 15) 179.89 -0.000031 0.10 179.99 77. D(C 8,C 7,C 6,C 5) -0.09 -0.000020 0.07 -0.02 78. D(C 9,C 8,C 3,C 2) -0.18 -0.000039 0.13 -0.05 79. D(C 7,C 8,C 3,C 4) -0.15 -0.000031 0.10 -0.05 80. D(C 7,C 8,C 3,C 2) 179.97 -0.000008 0.03 180.00 81. D(C 9,C 8,C 7,H 16) 0.34 0.000063 -0.21 0.13 82. D(C 9,C 8,C 7,C 6) -179.63 0.000080 -0.26 -179.89 83. D(C 3,C 8,C 7,H 16) -179.82 0.000034 -0.10 -179.92 84. D(C 3,C 8,C 7,C 6) 0.22 0.000051 -0.16 0.06 85. D(C 9,C 8,C 3,C 4) 179.70 -0.000063 0.20 179.91 86. D(H 17,C 9,C 8,C 7) -0.15 -0.000022 0.08 -0.08 87. D(C 0,C 9,C 8,C 7) 179.79 -0.000048 0.15 179.95 88. D(C 0,C 9,C 8,C 3) -0.06 -0.000019 0.05 -0.01 89. D(H 17,C 9,C 0,H 10) 0.15 0.000027 -0.08 0.07 90. D(H 17,C 9,C 0,C 1) -179.86 0.000026 -0.08 -179.94 91. D(H 17,C 9,C 8,C 3) 180.00 0.000007 -0.03 179.97 92. D(C 8,C 9,C 0,H 10) -179.80 0.000051 -0.15 -179.95 93. D(C 8,C 9,C 0,C 1) 0.20 0.000049 -0.15 0.04 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.409372 -0.701688 -0.004234 C 2.410206 0.699518 -0.002826 C 1.231309 1.391746 -0.001635 C -0.002290 0.711390 -0.002322 C -1.235103 1.393136 -0.003468 C -2.414829 0.702338 -0.005136 C -2.415627 -0.698874 -0.004917 C -1.236757 -1.391091 -0.003651 C -0.003136 -0.710880 -0.002942 C 1.229694 -1.392523 -0.003833 H 3.346481 -1.238191 -0.005706 H 3.347900 1.234992 -0.002411 H 1.242874 2.471682 0.000280 H -1.245553 2.473090 -0.002787 H -3.351855 1.238953 -0.006690 H -3.353384 -1.234256 -0.005517 H -1.248416 -2.471034 -0.002835 H 1.240154 -2.472478 -0.003851 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.553053 -1.325998 -0.008000 1 C 6.0000 0 12.011 4.554629 1.321898 -0.005340 2 C 6.0000 0 12.011 2.326836 2.630018 -0.003091 3 C 6.0000 0 12.011 -0.004327 1.344333 -0.004389 4 C 6.0000 0 12.011 -2.334006 2.632645 -0.006554 5 C 6.0000 0 12.011 -4.563365 1.327226 -0.009706 6 C 6.0000 0 12.011 -4.564873 -1.320681 -0.009292 7 C 6.0000 0 12.011 -2.337132 -2.628781 -0.006899 8 C 6.0000 0 12.011 -0.005925 -1.343369 -0.005560 9 C 6.0000 0 12.011 2.323785 -2.631486 -0.007243 10 H 1.0000 0 1.008 6.323932 -2.339841 -0.010783 11 H 1.0000 0 1.008 6.326614 2.333797 -0.004556 12 H 1.0000 0 1.008 2.348692 4.670801 0.000530 13 H 1.0000 0 1.008 -2.353753 4.673462 -0.005266 14 H 1.0000 0 1.008 -6.334088 2.341283 -0.012641 15 H 1.0000 0 1.008 -6.336977 -2.332406 -0.010426 16 H 1.0000 0 1.008 -2.359164 -4.669577 -0.005357 17 H 1.0000 0 1.008 2.343551 -4.672307 -0.007277 ----------------------------------------------------------- | ===================== | | 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 2022/07/07 at 15:20:24.333 ------------------------------------------------- | 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 : 18 number of electrons : 48 charge : 0 spin : 0.0 first test random number : 0.04345318901419 ID Z sym. atoms 1 6 C 1-10 2 1 H 11-18 ------------------------------------------------- | 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 48 : : # atomic orbitals 48 : : # shells 28 : : # electrons 48 : : 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 -25.9838240 -0.259838E+02 0.459E-02 3.24 0.0 T 2 -25.9838283 -0.427914E-05 0.316E-02 3.24 1.0 T 3 -25.9838285 -0.244542E-06 0.139E-02 3.24 1.7 T 4 -25.9838300 -0.145765E-05 0.268E-03 3.24 8.8 T 5 -25.9838301 -0.119389E-06 0.585E-04 3.24 40.3 T 6 -25.9838301 -0.668404E-09 0.189E-04 3.24 125.0 T *** convergence criteria satisfied after 6 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6477817 -17.6270 ... ... ... ... 18 2.0000 -0.4508602 -12.2685 19 2.0000 -0.4400154 -11.9734 20 2.0000 -0.4245491 -11.5526 21 2.0000 -0.4150250 -11.2934 22 2.0000 -0.4132066 -11.2439 23 2.0000 -0.3985369 -10.8447 24 2.0000 -0.3771763 -10.2635 (HOMO) 25 -0.2581651 -7.0250 (LUMO) 26 -0.2262199 -6.1558 27 -0.1865749 -5.0770 28 -0.1423450 -3.8734 29 -0.0534589 -1.4547 ... ... ... 48 0.7043370 19.1660 ------------------------------------------------------------- HL-Gap 0.1190112 Eh 3.2385 eV Fermi-level -0.3176707 Eh -8.6443 eV SCC (total) 0 d, 0 h, 0 min, 0.032 sec SCC setup ... 0 min, 0.000 sec ( 0.657%) Dispersion ... 0 min, 0.000 sec ( 0.536%) classical contributions ... 0 min, 0.000 sec ( 0.122%) integral evaluation ... 0 min, 0.003 sec ( 8.053%) iterations ... 0 min, 0.024 sec ( 74.607%) molecular gradient ... 0 min, 0.005 sec ( 15.661%) printout ... 0 min, 0.000 sec ( 0.327%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -25.474250159222 Eh :: :: gradient norm 0.006543841437 Eh/a0 :: :: HOMO-LUMO gap 3.238459037608 eV :: ::.................................................:: :: SCC energy -25.983830088314 Eh :: :: -> isotropic ES 0.001080584067 Eh :: :: -> anisotropic ES 0.003252585453 Eh :: :: -> anisotropic XC 0.017318688710 Eh :: :: -> dispersion -0.016656196120 Eh :: :: repulsion energy 0.509542738196 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -25.474250159222 Eh | | GRADIENT NORM 0.006543841437 Eh/α | | HOMO-LUMO GAP 3.238459037608 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/07 at 15:20:24.374 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.040 sec * cpu-time: 0 d, 0 h, 0 min, 0.023 sec * ratio c/w: 0.562 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.032 sec * cpu-time: 0 d, 0 h, 0 min, 0.014 sec * ratio c/w: 0.446 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -25.474250159220 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 93 Current Energy .... -25.474250159 Eh Current gradient norm .... 0.006543841 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 .... 0.999742891 Lowest eigenvalues of augmented Hessian: -0.000122927 0.023538168 0.023756831 0.023796272 0.024902673 Length of the computed step .... 0.022680766 The final length of the internal step .... 0.022680766 Converting the step to cartesian space: Initial RMS(Int)= 0.0023518859 Transforming coordinates: Iter 0: RMS(Cart)= 0.0036220589 RMS(Int)= 0.9213667356 Iter 1: RMS(Cart)= 0.0000123355 RMS(Int)= 0.0000094149 Iter 2: RMS(Cart)= 0.0000000765 RMS(Int)= 0.0000000422 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004697802 0.0000050000 NO RMS gradient 0.0006559708 0.0001000000 NO MAX gradient 0.0017532135 0.0003000000 NO RMS step 0.0023518859 0.0020000000 NO MAX step 0.0068600029 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.39 Max(Dihed) 0.11 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) 1.4012 -0.001248 0.0020 1.4032 2. B(C 2,C 1) 1.3671 -0.000726 -0.0011 1.3661 3. B(C 3,C 2) 1.4088 -0.001037 0.0014 1.4102 4. B(C 4,C 3) 1.4088 -0.001043 0.0014 1.4102 5. B(C 5,C 4) 1.3671 -0.000740 -0.0010 1.3660 6. B(C 6,C 5) 1.4012 -0.001245 0.0020 1.4032 7. B(C 7,C 6) 1.3671 -0.000745 -0.0010 1.3660 8. B(C 8,C 7) 1.4087 -0.001071 0.0015 1.4102 9. B(C 8,C 3) 1.4223 0.001132 -0.0009 1.4214 10. B(C 9,C 8) 1.4087 -0.001070 0.0015 1.4102 11. B(C 9,C 0) 1.3671 -0.000752 -0.0010 1.3660 12. B(H 10,C 0) 1.0798 -0.000464 0.0004 1.0803 13. B(H 11,C 1) 1.0798 -0.000466 0.0004 1.0803 14. B(H 12,C 2) 1.0800 -0.000593 0.0006 1.0806 15. B(H 13,C 4) 1.0800 -0.000593 0.0006 1.0806 16. B(H 14,C 5) 1.0798 -0.000471 0.0005 1.0803 17. B(H 15,C 6) 1.0798 -0.000461 0.0004 1.0803 18. B(H 16,C 7) 1.0800 -0.000594 0.0006 1.0806 19. B(H 17,C 9) 1.0800 -0.000595 0.0006 1.0806 20. A(C 9,C 0,H 10) 119.85 -0.001023 0.18 120.04 21. A(C 1,C 0,H 10) 119.76 0.000599 -0.15 119.61 22. A(C 1,C 0,C 9) 120.39 0.000423 -0.03 120.35 23. A(C 0,C 1,C 2) 120.39 0.000418 -0.03 120.35 24. A(C 2,C 1,H 11) 119.85 -0.001029 0.18 120.03 25. A(C 0,C 1,H 11) 119.76 0.000611 -0.15 119.61 26. A(C 1,C 2,C 3) 120.70 -0.000382 0.06 120.76 27. A(C 1,C 2,H 12) 119.81 -0.001363 0.33 120.14 28. A(C 3,C 2,H 12) 119.49 0.001745 -0.39 119.10 29. A(C 2,C 3,C 4) 122.18 0.000092 0.05 122.23 30. A(C 2,C 3,C 8) 118.91 -0.000043 -0.03 118.88 31. A(C 4,C 3,C 8) 118.91 -0.000049 -0.03 118.88 32. A(C 5,C 4,H 13) 119.80 -0.001384 0.34 120.13 33. A(C 3,C 4,H 13) 119.50 0.001753 -0.39 119.10 34. A(C 3,C 4,C 5) 120.71 -0.000369 0.06 120.76 35. A(C 6,C 5,H 14) 119.77 0.000619 -0.15 119.61 36. A(C 4,C 5,H 14) 119.85 -0.001029 0.18 120.03 37. A(C 4,C 5,C 6) 120.38 0.000410 -0.03 120.35 38. A(C 7,C 6,H 15) 119.86 -0.001019 0.18 120.04 39. A(C 5,C 6,H 15) 119.76 0.000594 -0.15 119.61 40. A(C 5,C 6,C 7) 120.39 0.000425 -0.03 120.35 41. A(C 8,C 7,H 16) 119.49 0.001737 -0.39 119.10 42. A(C 6,C 7,H 16) 119.80 -0.001375 0.33 120.14 43. A(C 6,C 7,C 8) 120.71 -0.000362 0.06 120.76 44. A(C 7,C 8,C 9) 122.19 0.000113 0.05 122.23 45. A(C 3,C 8,C 9) 118.90 -0.000058 -0.02 118.88 46. A(C 3,C 8,C 7) 118.91 -0.000056 -0.02 118.88 47. A(C 8,C 9,H 17) 119.49 0.001742 -0.39 119.10 48. A(C 0,C 9,H 17) 119.80 -0.001384 0.33 120.13 49. A(C 0,C 9,C 8) 120.71 -0.000358 0.06 120.76 50. D(H 11,C 1,C 0,H 10) -0.05 -0.000011 0.03 -0.02 51. D(C 2,C 1,C 0,C 9) -0.03 -0.000006 0.03 -0.00 52. D(H 11,C 1,C 0,C 9) 179.95 -0.000012 0.03 179.99 53. D(C 2,C 1,C 0,H 10) 179.97 -0.000005 0.03 179.99 54. D(C 3,C 2,C 1,C 0) -0.02 -0.000004 0.03 0.00 55. D(H 12,C 2,C 1,H 11) -0.03 -0.000007 0.03 -0.00 56. D(C 3,C 2,C 1,H 11) 179.99 0.000002 0.02 180.01 57. D(H 12,C 2,C 1,C 0) 179.95 -0.000013 0.04 179.99 58. D(C 8,C 3,C 2,H 12) -179.91 0.000021 -0.07 -179.99 59. D(C 4,C 3,C 2,H 12) 0.14 0.000031 -0.11 0.03 60. D(C 4,C 3,C 2,C 1) -179.89 0.000021 -0.10 -179.99 61. D(C 8,C 3,C 2,C 1) 0.06 0.000011 -0.06 -0.00 62. D(H 13,C 4,C 3,C 2) -0.06 -0.000015 0.04 -0.03 63. D(C 5,C 4,C 3,C 8) 0.00 0.000001 0.00 0.01 64. D(C 5,C 4,C 3,C 2) 179.95 -0.000009 0.04 179.99 65. D(H 13,C 4,C 3,C 8) 179.99 -0.000005 -0.00 179.98 66. D(H 14,C 5,C 4,H 13) 0.06 0.000011 -0.03 0.02 67. D(H 14,C 5,C 4,C 3) -179.96 0.000006 -0.04 -180.00 68. D(C 6,C 5,C 4,H 13) -179.95 0.000012 -0.04 -179.98 69. D(C 6,C 5,C 4,C 3) 0.04 0.000007 -0.04 -0.00 70. D(H 15,C 6,C 5,H 14) -0.05 -0.000011 0.03 -0.02 71. D(H 15,C 6,C 5,C 4) 179.96 -0.000012 0.03 179.99 72. D(C 7,C 6,C 5,H 14) 179.97 -0.000005 0.03 180.00 73. D(C 7,C 6,C 5,C 4) -0.03 -0.000007 0.03 -0.00 74. D(H 16,C 7,C 6,H 15) -0.03 -0.000005 0.02 -0.00 75. D(H 16,C 7,C 6,C 5) 179.96 -0.000011 0.03 179.99 76. D(C 8,C 7,C 6,H 15) 180.00 0.000003 0.01 180.01 77. D(C 8,C 7,C 6,C 5) -0.02 -0.000003 0.02 -0.00 78. D(C 9,C 8,C 3,C 2) -0.05 -0.000009 0.05 -0.00 79. D(C 7,C 8,C 3,C 4) -0.05 -0.000010 0.04 -0.01 80. D(C 7,C 8,C 3,C 2) -180.00 -0.000000 0.00 -179.99 81. D(C 9,C 8,C 7,H 16) 0.13 0.000028 -0.10 0.02 82. D(C 9,C 8,C 7,C 6) -179.89 0.000019 -0.10 -179.99 83. D(C 3,C 8,C 7,H 16) -179.92 0.000019 -0.06 -179.98 84. D(C 3,C 8,C 7,C 6) 0.06 0.000010 -0.05 0.00 85. D(C 9,C 8,C 3,C 4) 179.91 -0.000018 0.08 179.99 86. D(H 17,C 9,C 8,C 7) -0.08 -0.000018 0.05 -0.02 87. D(C 0,C 9,C 8,C 7) 179.95 -0.000010 0.05 180.00 88. D(C 0,C 9,C 8,C 3) -0.01 -0.000001 0.01 0.00 89. D(H 17,C 9,C 0,H 10) 0.07 0.000014 -0.05 0.02 90. D(H 17,C 9,C 0,C 1) -179.93 0.000016 -0.05 -179.98 91. D(H 17,C 9,C 8,C 3) 179.97 -0.000009 0.01 179.98 92. D(C 8,C 9,C 0,H 10) -179.95 0.000007 -0.04 -180.00 93. D(C 8,C 9,C 0,C 1) 0.04 0.000009 -0.05 -0.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.410431 -0.702683 -0.003226 C 2.411276 0.700516 -0.002585 C 1.232875 1.391504 -0.002623 C -0.002301 0.711012 -0.003220 C -1.236680 1.392919 -0.003459 C -2.415892 0.703325 -0.004167 C -2.416694 -0.699877 -0.004722 C -1.238297 -1.390844 -0.004565 C -0.003135 -0.710403 -0.003846 C 1.231233 -1.392275 -0.003864 H 3.349295 -1.237016 -0.003303 H 3.350750 1.233761 -0.001892 H 1.237573 2.472109 -0.001927 H -1.240194 2.473532 -0.002746 H -3.354723 1.237695 -0.004374 H -3.356190 -1.233098 -0.005103 H -1.243024 -2.471455 -0.004763 H 1.234735 -2.472892 -0.004095 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.555055 -1.327879 -0.006096 1 C 6.0000 0 12.011 4.556651 1.323783 -0.004884 2 C 6.0000 0 12.011 2.329797 2.629561 -0.004958 3 C 6.0000 0 12.011 -0.004348 1.343618 -0.006084 4 C 6.0000 0 12.011 -2.336986 2.632235 -0.006537 5 C 6.0000 0 12.011 -4.565375 1.329092 -0.007874 6 C 6.0000 0 12.011 -4.566890 -1.322575 -0.008924 7 C 6.0000 0 12.011 -2.340043 -2.628315 -0.008626 8 C 6.0000 0 12.011 -0.005924 -1.342466 -0.007268 9 C 6.0000 0 12.011 2.326694 -2.631018 -0.007302 10 H 1.0000 0 1.008 6.329250 -2.337622 -0.006241 11 H 1.0000 0 1.008 6.332000 2.331470 -0.003576 12 H 1.0000 0 1.008 2.338674 4.671609 -0.003641 13 H 1.0000 0 1.008 -2.343626 4.674299 -0.005188 14 H 1.0000 0 1.008 -6.339507 2.338905 -0.008266 15 H 1.0000 0 1.008 -6.342280 -2.330218 -0.009643 16 H 1.0000 0 1.008 -2.348974 -4.670372 -0.009000 17 H 1.0000 0 1.008 2.333311 -4.673088 -0.007739 ----------------------------------------------------------- | ===================== | | 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 2022/07/07 at 15:20:24.437 ------------------------------------------------- | 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 : 18 number of electrons : 48 charge : 0 spin : 0.0 first test random number : 0.75641170977486 ID Z sym. atoms 1 6 C 1-10 2 1 H 11-18 ------------------------------------------------- | 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 48 : : # atomic orbitals 48 : : # shells 28 : : # electrons 48 : : 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 -25.9826178 -0.259826E+02 0.335E-02 3.25 0.0 T 2 -25.9826180 -0.209454E-06 0.195E-02 3.25 1.2 T 3 -25.9826176 0.407693E-06 0.509E-03 3.25 4.6 T 4 -25.9826181 -0.505419E-06 0.657E-04 3.25 35.9 T 5 -25.9826181 -0.448063E-08 0.353E-04 3.25 66.7 T *** convergence criteria satisfied after 5 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6476496 -17.6234 ... ... ... ... 18 2.0000 -0.4508202 -12.2674 19 2.0000 -0.4398866 -11.9699 20 2.0000 -0.4243959 -11.5484 21 2.0000 -0.4152280 -11.2989 22 2.0000 -0.4130358 -11.2393 23 2.0000 -0.3984139 -10.8414 24 2.0000 -0.3774186 -10.2701 (HOMO) 25 -0.2578701 -7.0170 (LUMO) 26 -0.2264588 -6.1623 27 -0.1867442 -5.0816 28 -0.1424961 -3.8775 29 -0.0537672 -1.4631 ... ... ... 48 0.7015240 19.0894 ------------------------------------------------------------- HL-Gap 0.1195485 Eh 3.2531 eV Fermi-level -0.3176444 Eh -8.6435 eV SCC (total) 0 d, 0 h, 0 min, 0.012 sec SCC setup ... 0 min, 0.000 sec ( 1.863%) Dispersion ... 0 min, 0.000 sec ( 1.240%) classical contributions ... 0 min, 0.000 sec ( 0.431%) integral evaluation ... 0 min, 0.002 sec ( 17.200%) iterations ... 0 min, 0.005 sec ( 39.029%) molecular gradient ... 0 min, 0.005 sec ( 39.147%) printout ... 0 min, 0.000 sec ( 1.021%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -25.474340578154 Eh :: :: gradient norm 0.002622715259 Eh/a0 :: :: HOMO-LUMO gap 3.253079583412 eV :: ::.................................................:: :: SCC energy -25.982618099459 Eh :: :: -> isotropic ES 0.001068541606 Eh :: :: -> anisotropic ES 0.003266489356 Eh :: :: -> anisotropic XC 0.017366782613 Eh :: :: -> dispersion -0.016652265271 Eh :: :: repulsion energy 0.508240369017 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -25.474340578154 Eh | | GRADIENT NORM 0.002622715259 Eh/α | | HOMO-LUMO GAP 3.253079583412 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/07 at 15:20:24.462 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.025 sec * cpu-time: 0 d, 0 h, 0 min, 0.023 sec * ratio c/w: 0.938 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: 0.895 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -25.474340578150 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 93 Current Energy .... -25.474340578 Eh Current gradient norm .... 0.002622715 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 .... 0.999719426 Lowest eigenvalues of augmented Hessian: -0.000077396 0.023535003 0.023754748 0.023783900 0.024902852 Length of the computed step .... 0.023693554 The final length of the internal step .... 0.023693554 Converting the step to cartesian space: Initial RMS(Int)= 0.0024569070 Transforming coordinates: Iter 0: RMS(Cart)= 0.0045596614 RMS(Int)= 2.7639905454 Iter 1: RMS(Cart)= 0.0000163932 RMS(Int)= 0.0000123528 Iter 2: RMS(Cart)= 0.0000001189 RMS(Int)= 0.0000000636 Iter 3: RMS(Cart)= 0.0000000009 RMS(Int)= 0.0000000007 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000904189 0.0000050000 NO RMS gradient 0.0004053602 0.0001000000 NO MAX gradient 0.0009875124 0.0003000000 NO RMS step 0.0024569070 0.0020000000 NO MAX step 0.0074108199 0.0040000000 NO ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.42 Max(Dihed) 0.08 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) 1.4032 -0.000128 0.0012 1.4044 2. B(C 2,C 1) 1.3661 -0.000973 0.0002 1.3662 3. B(C 3,C 2) 1.4102 -0.000097 0.0007 1.4109 4. B(C 4,C 3) 1.4102 -0.000104 0.0007 1.4109 5. B(C 5,C 4) 1.3660 -0.000981 0.0002 1.3662 6. B(C 6,C 5) 1.4032 -0.000126 0.0012 1.4044 7. B(C 7,C 6) 1.3660 -0.000983 0.0002 1.3662 8. B(C 8,C 7) 1.4102 -0.000123 0.0007 1.4109 9. B(C 8,C 3) 1.4214 0.000952 -0.0017 1.4197 10. B(C 9,C 8) 1.4102 -0.000126 0.0007 1.4109 11. B(C 9,C 0) 1.3660 -0.000988 0.0002 1.3662 12. B(H 10,C 0) 1.0803 -0.000133 0.0002 1.0805 13. B(H 11,C 1) 1.0803 -0.000136 0.0002 1.0805 14. B(H 12,C 2) 1.0806 -0.000256 0.0006 1.0812 15. B(H 13,C 4) 1.0806 -0.000255 0.0006 1.0812 16. B(H 14,C 5) 1.0803 -0.000138 0.0002 1.0805 17. B(H 15,C 6) 1.0803 -0.000132 0.0002 1.0805 18. B(H 16,C 7) 1.0806 -0.000255 0.0005 1.0812 19. B(H 17,C 9) 1.0806 -0.000254 0.0005 1.0812 20. A(C 9,C 0,H 10) 120.04 -0.000710 0.24 120.28 21. A(C 1,C 0,H 10) 119.61 0.000428 -0.19 119.42 22. A(C 1,C 0,C 9) 120.35 0.000283 -0.05 120.30 23. A(C 0,C 1,C 2) 120.35 0.000276 -0.05 120.30 24. A(C 2,C 1,H 11) 120.03 -0.000710 0.24 120.28 25. A(C 0,C 1,H 11) 119.61 0.000435 -0.19 119.42 26. A(C 1,C 2,C 3) 120.76 -0.000131 0.04 120.81 27. A(C 1,C 2,H 12) 120.14 -0.000843 0.38 120.52 28. A(C 3,C 2,H 12) 119.10 0.000975 -0.42 118.68 29. A(C 2,C 3,C 4) 122.23 0.000307 -0.01 122.22 30. A(C 2,C 3,C 8) 118.89 -0.000153 0.01 118.89 31. A(C 4,C 3,C 8) 118.88 -0.000155 0.01 118.89 32. A(C 5,C 4,H 13) 120.13 -0.000854 0.38 120.52 33. A(C 3,C 4,H 13) 119.10 0.000979 -0.42 118.68 34. A(C 3,C 4,C 5) 120.76 -0.000125 0.04 120.81 35. A(C 6,C 5,H 14) 119.62 0.000438 -0.20 119.42 36. A(C 4,C 5,H 14) 120.03 -0.000712 0.24 120.28 37. A(C 4,C 5,C 6) 120.35 0.000275 -0.05 120.30 38. A(C 7,C 6,H 15) 120.04 -0.000708 0.24 120.28 39. A(C 5,C 6,H 15) 119.61 0.000426 -0.19 119.42 40. A(C 5,C 6,C 7) 120.35 0.000281 -0.05 120.30 41. A(C 8,C 7,H 16) 119.10 0.000971 -0.42 118.68 42. A(C 6,C 7,H 16) 120.14 -0.000849 0.38 120.52 43. A(C 6,C 7,C 8) 120.76 -0.000122 0.04 120.81 44. A(C 7,C 8,C 9) 122.23 0.000310 -0.02 122.22 45. A(C 3,C 8,C 9) 118.88 -0.000155 0.01 118.89 46. A(C 3,C 8,C 7) 118.88 -0.000155 0.01 118.89 47. A(C 8,C 9,H 17) 119.10 0.000973 -0.42 118.68 48. A(C 0,C 9,H 17) 120.13 -0.000854 0.38 120.52 49. A(C 0,C 9,C 8) 120.76 -0.000119 0.04 120.81 50. D(H 11,C 1,C 0,H 10) -0.02 -0.000005 0.03 0.01 51. D(C 2,C 1,C 0,C 9) -0.00 -0.000000 0.01 0.01 52. D(H 11,C 1,C 0,C 9) 179.99 -0.000004 0.03 180.01 53. D(C 2,C 1,C 0,H 10) 179.99 -0.000001 0.02 180.01 54. D(C 3,C 2,C 1,C 0) 0.00 0.000002 0.01 0.01 55. D(H 12,C 2,C 1,H 11) -0.00 -0.000000 0.02 0.02 56. D(C 3,C 2,C 1,H 11) -179.99 0.000006 -0.00 -179.99 57. D(H 12,C 2,C 1,C 0) 179.99 -0.000004 0.03 180.02 58. D(C 8,C 3,C 2,H 12) -179.99 0.000004 -0.05 -180.03 59. D(C 4,C 3,C 2,H 12) 0.03 0.000007 -0.08 -0.05 60. D(C 4,C 3,C 2,C 1) -179.99 0.000000 -0.06 -180.05 61. D(C 8,C 3,C 2,C 1) -0.00 -0.000003 -0.03 -0.03 62. D(H 13,C 4,C 3,C 2) -0.03 -0.000008 0.04 0.01 63. D(C 5,C 4,C 3,C 8) 0.01 0.000002 -0.00 0.00 64. D(C 5,C 4,C 3,C 2) 179.99 -0.000000 0.03 180.02 65. D(H 13,C 4,C 3,C 8) 179.99 -0.000005 0.01 180.00 66. D(H 14,C 5,C 4,H 13) 0.02 0.000005 -0.03 -0.01 67. D(H 14,C 5,C 4,C 3) -180.00 -0.000002 -0.02 -180.02 68. D(C 6,C 5,C 4,H 13) -179.98 0.000005 -0.03 -180.01 69. D(C 6,C 5,C 4,C 3) -0.00 -0.000002 -0.02 -0.02 70. D(H 15,C 6,C 5,H 14) -0.02 -0.000004 0.03 0.01 71. D(H 15,C 6,C 5,C 4) 179.99 -0.000004 0.02 180.01 72. D(C 7,C 6,C 5,H 14) 180.00 0.000000 0.02 180.01 73. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.01 0.01 74. D(H 16,C 7,C 6,H 15) -0.00 -0.000001 0.01 0.01 75. D(H 16,C 7,C 6,C 5) 179.99 -0.000005 0.02 180.01 76. D(C 8,C 7,C 6,H 15) -179.99 0.000005 -0.00 -179.99 77. D(C 8,C 7,C 6,C 5) -0.00 0.000001 0.01 0.01 78. D(C 9,C 8,C 3,C 2) -0.00 0.000001 0.02 0.02 79. D(C 7,C 8,C 3,C 4) -0.01 -0.000001 0.02 0.02 80. D(C 7,C 8,C 3,C 2) -179.99 0.000002 -0.00 -180.00 81. D(C 9,C 8,C 7,H 16) 0.02 0.000006 -0.07 -0.05 82. D(C 9,C 8,C 7,C 6) -179.99 0.000000 -0.05 -180.04 83. D(C 3,C 8,C 7,H 16) -179.98 0.000005 -0.04 -180.03 84. D(C 3,C 8,C 7,C 6) 0.00 -0.000001 -0.03 -0.02 85. D(C 9,C 8,C 3,C 4) 179.99 -0.000002 0.05 180.04 86. D(H 17,C 9,C 8,C 7) -0.02 -0.000006 0.04 0.02 87. D(C 0,C 9,C 8,C 7) 180.00 0.000000 0.03 180.02 88. D(C 0,C 9,C 8,C 3) 0.00 0.000002 0.00 0.00 89. D(H 17,C 9,C 0,H 10) 0.02 0.000005 -0.04 -0.02 90. D(H 17,C 9,C 0,C 1) -179.98 0.000005 -0.04 -180.02 91. D(H 17,C 9,C 8,C 3) 179.99 -0.000005 0.02 180.00 92. D(C 8,C 9,C 0,H 10) -180.00 -0.000001 -0.02 -180.02 93. D(C 8,C 9,C 0,C 1) -0.00 -0.000002 -0.02 -0.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.411713 -0.703268 -0.002655 C 2.412543 0.701105 -0.002420 C 1.233412 1.391150 -0.003072 C -0.002309 0.710208 -0.003696 C -1.237229 1.392591 -0.003385 C -2.417159 0.703909 -0.003610 C -2.417976 -0.700463 -0.004573 C -1.238836 -1.390499 -0.004997 C -0.003134 -0.709532 -0.004306 C 1.231774 -1.391934 -0.003807 H 3.352543 -1.234568 -0.001942 H 3.353998 1.231293 -0.001736 H 1.230048 2.472315 -0.003163 H -1.232613 2.473751 -0.002858 H -3.357996 1.235197 -0.003066 H -3.359423 -1.230666 -0.004969 H -1.235459 -2.471664 -0.005897 H 1.227145 -2.473095 -0.004328 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.557476 -1.328984 -0.005018 1 C 6.0000 0 12.011 4.559046 1.324896 -0.004573 2 C 6.0000 0 12.011 2.330812 2.628893 -0.005806 3 C 6.0000 0 12.011 -0.004363 1.342099 -0.006985 4 C 6.0000 0 12.011 -2.338023 2.631615 -0.006398 5 C 6.0000 0 12.011 -4.567769 1.330195 -0.006823 6 C 6.0000 0 12.011 -4.569313 -1.323682 -0.008641 7 C 6.0000 0 12.011 -2.341062 -2.627662 -0.009443 8 C 6.0000 0 12.011 -0.005922 -1.340820 -0.008137 9 C 6.0000 0 12.011 2.327715 -2.630375 -0.007194 10 H 1.0000 0 1.008 6.335388 -2.332996 -0.003669 11 H 1.0000 0 1.008 6.338137 2.326806 -0.003281 12 H 1.0000 0 1.008 2.324453 4.671999 -0.005977 13 H 1.0000 0 1.008 -2.329302 4.674712 -0.005402 14 H 1.0000 0 1.008 -6.345692 2.334185 -0.005793 15 H 1.0000 0 1.008 -6.348390 -2.325621 -0.009390 16 H 1.0000 0 1.008 -2.334680 -4.670768 -0.011144 17 H 1.0000 0 1.008 2.318967 -4.673473 -0.008178 ----------------------------------------------------------- | ===================== | | 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 2022/07/07 at 15:20:24.523 ------------------------------------------------- | 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 : 18 number of electrons : 48 charge : 0 spin : 0.0 first test random number : 0.60165650888603 ID Z sym. atoms 1 6 C 1-10 2 1 H 11-18 ------------------------------------------------- | 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 48 : : # atomic orbitals 48 : : # shells 28 : : # electrons 48 : : 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 -25.9813604 -0.259814E+02 0.381E-02 3.25 0.0 T 2 -25.9813605 -0.761521E-07 0.222E-02 3.25 1.1 T 3 -25.9813605 0.997372E-08 0.177E-03 3.25 13.3 T 4 -25.9813605 -0.501948E-07 0.567E-04 3.25 41.5 T 5 -25.9813605 0.574616E-09 0.313E-04 3.25 75.4 T *** convergence criteria satisfied after 5 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6475975 -17.6220 ... ... ... ... 18 2.0000 -0.4507026 -12.2642 19 2.0000 -0.4398155 -11.9680 20 2.0000 -0.4242210 -11.5436 21 2.0000 -0.4153940 -11.3034 22 2.0000 -0.4129411 -11.2367 23 2.0000 -0.3984221 -10.8416 24 2.0000 -0.3774286 -10.2704 (HOMO) 25 -0.2578599 -7.0167 (LUMO) 26 -0.2265086 -6.1636 27 -0.1869905 -5.0883 28 -0.1428058 -3.8859 29 -0.0539133 -1.4671 ... ... ... 48 0.6994532 19.0331 ------------------------------------------------------------- HL-Gap 0.1195687 Eh 3.2536 eV Fermi-level -0.3176443 Eh -8.6435 eV SCC (total) 0 d, 0 h, 0 min, 0.011 sec SCC setup ... 0 min, 0.000 sec ( 1.662%) Dispersion ... 0 min, 0.000 sec ( 0.801%) classical contributions ... 0 min, 0.000 sec ( 0.258%) integral evaluation ... 0 min, 0.002 sec ( 17.206%) iterations ... 0 min, 0.004 sec ( 33.969%) molecular gradient ... 0 min, 0.005 sec ( 43.788%) printout ... 0 min, 0.000 sec ( 2.194%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -25.474383190254 Eh :: :: gradient norm 0.001232159751 Eh/a0 :: :: HOMO-LUMO gap 3.253631230619 eV :: ::.................................................:: :: SCC energy -25.981360524131 Eh :: :: -> isotropic ES 0.001061401994 Eh :: :: -> anisotropic ES 0.003282251066 Eh :: :: -> anisotropic XC 0.017413630635 Eh :: :: -> dispersion -0.016650877405 Eh :: :: repulsion energy 0.506940264572 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -25.474383190254 Eh | | GRADIENT NORM 0.001232159751 Eh/α | | HOMO-LUMO GAP 3.253631230619 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/07 at 15:20:24.545 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.022 sec * cpu-time: 0 d, 0 h, 0 min, 0.021 sec * ratio c/w: 0.967 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.011 sec * cpu-time: 0 d, 0 h, 0 min, 0.011 sec * ratio c/w: 0.945 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -25.474383190250 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 18 Number of internal coordinates .... 93 Current Energy .... -25.474383190 Eh Current gradient norm .... 0.001232160 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 .... 0.999992588 Lowest eigenvalues of augmented Hessian: -0.000003555 0.023551943 0.023759288 0.023803246 0.024903650 Length of the computed step .... 0.003850296 The final length of the internal step .... 0.003850296 Converting the step to cartesian space: Initial RMS(Int)= 0.0003992571 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009007554 RMS(Int)= 0.0003992441 Iter 1: RMS(Cart)= 0.0000003672 RMS(Int)= 0.0000002542 Iter 2: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000002 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000426121 0.0000050000 NO RMS gradient 0.0001216315 0.0001000000 NO MAX gradient 0.0003622710 0.0003000000 NO RMS step 0.0003992571 0.0020000000 YES MAX step 0.0010131616 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 Max(Dihed) 0.02 Max(Improp) 0.00 --------------------------------------------------------------------- The step convergence is overachieved with reasonable convergence on the gradient Convergence will therefore be signaled now ***********************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) 1.4044 0.000362 -0.0002 1.4041 2. B(C 2,C 1) 1.3662 -0.000229 0.0002 1.3664 3. B(C 3,C 2) 1.4109 0.000290 -0.0002 1.4107 4. B(C 4,C 3) 1.4109 0.000286 -0.0002 1.4107 5. B(C 5,C 4) 1.3662 -0.000228 0.0002 1.3664 6. B(C 6,C 5) 1.4044 0.000362 -0.0002 1.4041 7. B(C 7,C 6) 1.3662 -0.000228 0.0002 1.3664 8. B(C 8,C 7) 1.4109 0.000286 -0.0002 1.4107 9. B(C 8,C 3) 1.4197 0.000067 -0.0002 1.4196 10. B(C 9,C 8) 1.4109 0.000284 -0.0002 1.4107 11. B(C 9,C 0) 1.3662 -0.000228 0.0002 1.3664 12. B(H 10,C 0) 1.0805 0.000068 -0.0001 1.0804 13. B(H 11,C 1) 1.0805 0.000067 -0.0001 1.0804 14. B(H 12,C 2) 1.0812 0.000060 -0.0000 1.0811 15. B(H 13,C 4) 1.0812 0.000061 -0.0000 1.0811 16. B(H 14,C 5) 1.0805 0.000068 -0.0001 1.0804 17. B(H 15,C 6) 1.0805 0.000068 -0.0001 1.0804 18. B(H 16,C 7) 1.0812 0.000061 -0.0000 1.0811 19. B(H 17,C 9) 1.0812 0.000061 -0.0000 1.0811 20. A(C 9,C 0,H 10) 120.28 -0.000145 0.04 120.32 21. A(C 1,C 0,H 10) 119.42 0.000188 -0.05 119.37 22. A(C 1,C 0,C 9) 120.30 -0.000043 0.00 120.31 23. A(C 0,C 1,C 2) 120.30 -0.000045 0.00 120.31 24. A(C 2,C 1,H 11) 120.28 -0.000143 0.04 120.32 25. A(C 0,C 1,H 11) 119.42 0.000189 -0.05 119.37 26. A(C 1,C 2,C 3) 120.81 0.000133 -0.02 120.79 27. A(C 1,C 2,H 12) 120.52 -0.000184 0.06 120.57 28. A(C 3,C 2,H 12) 118.68 0.000051 -0.04 118.64 29. A(C 2,C 3,C 4) 122.22 0.000178 -0.03 122.19 30. A(C 2,C 3,C 8) 118.89 -0.000090 0.01 118.90 31. A(C 4,C 3,C 8) 118.89 -0.000089 0.01 118.90 32. A(C 5,C 4,H 13) 120.52 -0.000183 0.06 120.57 33. A(C 3,C 4,H 13) 118.68 0.000052 -0.04 118.64 34. A(C 3,C 4,C 5) 120.81 0.000131 -0.02 120.79 35. A(C 6,C 5,H 14) 119.42 0.000187 -0.05 119.37 36. A(C 4,C 5,H 14) 120.28 -0.000145 0.04 120.32 37. A(C 4,C 5,C 6) 120.30 -0.000043 0.00 120.31 38. A(C 7,C 6,H 15) 120.28 -0.000144 0.04 120.32 39. A(C 5,C 6,H 15) 119.42 0.000189 -0.05 119.37 40. A(C 5,C 6,C 7) 120.30 -0.000045 0.00 120.31 41. A(C 8,C 7,H 16) 118.68 0.000053 -0.04 118.64 42. A(C 6,C 7,H 16) 120.52 -0.000183 0.06 120.57 43. A(C 6,C 7,C 8) 120.81 0.000131 -0.02 120.79 44. A(C 7,C 8,C 9) 122.22 0.000171 -0.02 122.19 45. A(C 3,C 8,C 9) 118.89 -0.000086 0.01 118.90 46. A(C 3,C 8,C 7) 118.89 -0.000086 0.01 118.90 47. A(C 8,C 9,H 17) 118.68 0.000053 -0.04 118.64 48. A(C 0,C 9,H 17) 120.52 -0.000184 0.06 120.57 49. A(C 0,C 9,C 8) 120.81 0.000131 -0.02 120.79 50. D(H 11,C 1,C 0,H 10) 0.01 0.000002 -0.00 0.01 51. D(C 2,C 1,C 0,C 9) 0.01 0.000003 -0.01 0.01 52. D(H 11,C 1,C 0,C 9) -179.99 0.000003 -0.01 -179.99 53. D(C 2,C 1,C 0,H 10) -179.99 0.000002 -0.00 -179.99 54. D(C 3,C 2,C 1,C 0) 0.01 0.000003 -0.01 0.01 55. D(H 12,C 2,C 1,H 11) 0.02 0.000004 -0.01 0.01 56. D(C 3,C 2,C 1,H 11) -179.99 0.000003 -0.01 -179.99 57. D(H 12,C 2,C 1,C 0) -179.98 0.000004 -0.01 -179.99 58. D(C 8,C 3,C 2,H 12) 179.97 -0.000007 0.01 179.98 59. D(C 4,C 3,C 2,H 12) -0.05 -0.000010 0.02 -0.03 60. D(C 4,C 3,C 2,C 1) 179.95 -0.000010 0.02 179.97 61. D(C 8,C 3,C 2,C 1) -0.03 -0.000007 0.01 -0.02 62. D(H 13,C 4,C 3,C 2) 0.01 0.000002 -0.00 0.01 63. D(C 5,C 4,C 3,C 8) 0.00 0.000001 -0.00 0.00 64. D(C 5,C 4,C 3,C 2) -179.98 0.000004 -0.01 -179.99 65. D(H 13,C 4,C 3,C 8) 180.00 -0.000001 0.00 180.00 66. D(H 14,C 5,C 4,H 13) -0.01 -0.000002 0.00 -0.01 67. D(H 14,C 5,C 4,C 3) 179.98 -0.000004 0.01 179.99 68. D(C 6,C 5,C 4,H 13) 179.99 -0.000002 0.00 179.99 69. D(C 6,C 5,C 4,C 3) -0.02 -0.000005 0.01 -0.01 70. D(H 15,C 6,C 5,H 14) 0.01 0.000002 -0.00 0.01 71. D(H 15,C 6,C 5,C 4) -179.99 0.000003 -0.01 -179.99 72. D(C 7,C 6,C 5,H 14) -179.99 0.000003 -0.00 -179.99 73. D(C 7,C 6,C 5,C 4) 0.01 0.000003 -0.01 0.01 74. D(H 16,C 7,C 6,H 15) 0.01 0.000002 -0.00 0.01 75. D(H 16,C 7,C 6,C 5) -179.99 0.000002 -0.00 -179.99 76. D(C 8,C 7,C 6,H 15) -179.99 0.000002 -0.00 -180.00 77. D(C 8,C 7,C 6,C 5) 0.01 0.000002 -0.00 0.00 78. D(C 9,C 8,C 3,C 2) 0.02 0.000005 -0.01 0.01 79. D(C 7,C 8,C 3,C 4) 0.02 0.000004 -0.01 0.01 80. D(C 7,C 8,C 3,C 2) -180.00 0.000001 -0.00 -180.00 81. D(C 9,C 8,C 7,H 16) -0.05 -0.000009 0.02 -0.03 82. D(C 9,C 8,C 7,C 6) 179.96 -0.000009 0.02 179.97 83. D(C 3,C 8,C 7,H 16) 179.97 -0.000006 0.01 179.98 84. D(C 3,C 8,C 7,C 6) -0.02 -0.000005 0.01 -0.01 85. D(C 9,C 8,C 3,C 4) -179.96 0.000007 -0.02 -179.98 86. D(H 17,C 9,C 8,C 7) 0.02 0.000004 -0.01 0.01 87. D(C 0,C 9,C 8,C 7) -179.98 0.000005 -0.01 -179.99 88. D(C 0,C 9,C 8,C 3) 0.00 0.000001 -0.00 0.00 89. D(H 17,C 9,C 0,H 10) -0.02 -0.000003 0.01 -0.01 90. D(H 17,C 9,C 0,C 1) 179.98 -0.000004 0.01 179.99 91. D(H 17,C 9,C 8,C 3) -180.00 0.000001 0.00 -180.00 92. D(C 8,C 9,C 0,H 10) 179.98 -0.000004 0.01 179.99 93. D(C 8,C 9,C 0,C 1) -0.02 -0.000005 0.01 -0.01 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 5 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.411527 -0.703155 -0.002852 C 2.412349 0.700992 -0.002458 C 1.233080 1.391229 -0.002861 C -0.002309 0.710115 -0.003526 C -1.236900 1.392670 -0.003381 C -2.416968 0.703798 -0.003796 C -2.417787 -0.700347 -0.004597 C -1.238513 -1.390580 -0.004809 C -0.003133 -0.709446 -0.004130 C 1.231452 -1.392017 -0.003792 H 3.352725 -1.233653 -0.002386 H 3.354168 1.230384 -0.001858 H 1.228701 2.472348 -0.002722 H -1.231264 2.473782 -0.002918 H -3.358172 1.234288 -0.003492 H -3.359600 -1.229750 -0.005058 H -1.234125 -2.471698 -0.005534 H 1.225809 -2.473129 -0.004310 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.557126 -1.328770 -0.005389 1 C 6.0000 0 12.011 4.558679 1.324683 -0.004645 2 C 6.0000 0 12.011 2.330184 2.629041 -0.005406 3 C 6.0000 0 12.011 -0.004363 1.341923 -0.006663 4 C 6.0000 0 12.011 -2.337402 2.631765 -0.006390 5 C 6.0000 0 12.011 -4.567408 1.329986 -0.007173 6 C 6.0000 0 12.011 -4.568956 -1.323464 -0.008687 7 C 6.0000 0 12.011 -2.340450 -2.627816 -0.009088 8 C 6.0000 0 12.011 -0.005921 -1.340659 -0.007804 9 C 6.0000 0 12.011 2.327108 -2.630532 -0.007166 10 H 1.0000 0 1.008 6.335732 -2.331267 -0.004510 11 H 1.0000 0 1.008 6.338459 2.325090 -0.003512 12 H 1.0000 0 1.008 2.321908 4.672060 -0.005144 13 H 1.0000 0 1.008 -2.326752 4.674771 -0.005514 14 H 1.0000 0 1.008 -6.346025 2.332466 -0.006598 15 H 1.0000 0 1.008 -6.348725 -2.323891 -0.009558 16 H 1.0000 0 1.008 -2.332157 -4.670832 -0.010458 17 H 1.0000 0 1.008 2.316442 -4.673537 -0.008145 ----------------------------------------------------------- | ===================== | | 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 2022/07/07 at 15:20:24.590 ------------------------------------------------- | 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 : 18 number of electrons : 48 charge : 0 spin : 0.0 first test random number : 0.14517659507436 ID Z sym. atoms 1 6 C 1-10 2 1 H 11-18 ------------------------------------------------- | 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 48 : : # atomic orbitals 48 : : # shells 28 : : # electrons 48 : : 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 -25.9814879 -0.259815E+02 0.510E-03 3.25 0.0 T 2 -25.9814879 -0.435612E-08 0.308E-03 3.25 7.7 T 3 -25.9814879 0.802817E-08 0.625E-04 3.25 37.7 T 4 -25.9814879 -0.100927E-07 0.119E-04 3.25 197.7 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6476281 -17.6229 ... ... ... ... 18 2.0000 -0.4506953 -12.2640 19 2.0000 -0.4398253 -11.9683 20 2.0000 -0.4242313 -11.5439 21 2.0000 -0.4153765 -11.3030 22 2.0000 -0.4129686 -11.2374 23 2.0000 -0.3984504 -10.8424 24 2.0000 -0.3773840 -10.2691 (HOMO) 25 -0.2579134 -7.0182 (LUMO) 26 -0.2264569 -6.1622 27 -0.1869999 -5.0885 28 -0.1428162 -3.8862 29 -0.0538534 -1.4654 ... ... ... 48 0.6997130 19.0402 ------------------------------------------------------------- HL-Gap 0.1194705 Eh 3.2510 eV Fermi-level -0.3176487 Eh -8.6437 eV SCC (total) 0 d, 0 h, 0 min, 0.011 sec SCC setup ... 0 min, 0.000 sec ( 0.868%) Dispersion ... 0 min, 0.000 sec ( 0.902%) classical contributions ... 0 min, 0.000 sec ( 0.249%) integral evaluation ... 0 min, 0.002 sec ( 17.813%) iterations ... 0 min, 0.004 sec ( 35.177%) molecular gradient ... 0 min, 0.005 sec ( 43.499%) printout ... 0 min, 0.000 sec ( 1.414%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -25.474385516518 Eh :: :: gradient norm 0.000522090022 Eh/a0 :: :: HOMO-LUMO gap 3.250958752147 eV :: ::.................................................:: :: SCC energy -25.981487925362 Eh :: :: -> isotropic ES 0.001062419726 Eh :: :: -> anisotropic ES 0.003282559767 Eh :: :: -> anisotropic XC 0.017410041620 Eh :: :: -> dispersion -0.016652353181 Eh :: :: repulsion energy 0.507065341393 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -25.474385516518 Eh | | GRADIENT NORM 0.000522090022 Eh/α | | HOMO-LUMO GAP 3.250958752147 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/07 at 15:20:24.609 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.019 sec * cpu-time: 0 d, 0 h, 0 min, 0.019 sec * ratio c/w: 0.962 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.011 sec * cpu-time: 0 d, 0 h, 0 min, 0.010 sec * ratio c/w: 0.939 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -25.474385516520 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** Timings for individual modules: Sum of individual times ... 0.429 sec (= 0.007 min) Geometry relaxation ... 0.146 sec (= 0.002 min) 34.0 % XTB module ... 0.283 sec (= 0.005 min) 66.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 645 msec