***************** * 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> %geom | 7> maxiter 9999 | 8> end | 9> | 10> *xyzfile 0 1 geom.xyz | 11> | 12> | 13> ****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 .... 1 The number of degrees of freedom .... 9 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(H 1,C 0) 1.0922 0.357201 2. B(H 2,C 0) 1.0922 0.357209 3. B(H 3,C 0) 1.0922 0.357196 4. B(H 4,C 0) 1.0922 0.357208 5. A(H 1,C 0,H 3) 109.4713 0.290102 6. A(H 2,C 0,H 3) 109.4715 0.290103 7. A(H 1,C 0,H 4) 109.4715 0.290103 8. A(H 2,C 0,H 4) 109.4713 0.290104 9. A(H 3,C 0,H 4) 109.4708 0.290102 10. A(H 1,C 0,H 2) 109.4710 0.290103 ----------------------------------------------------------------- Number of atoms .... 5 Number of degrees of freedom .... 10 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.068140 0.069870 0.021800 H 2.160340 0.069870 0.021800 H 0.704080 -0.652790 0.755360 H 0.704070 -0.204080 -0.970830 H 0.704070 1.066480 0.280860 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.018492 0.132035 0.041196 1 H 1.0000 0 1.008 4.082451 0.132035 0.041196 2 H 1.0000 0 1.008 1.330518 -1.233594 1.427424 3 H 1.0000 0 1.008 1.330499 -0.385655 -1.834603 4 H 1.0000 0 1.008 1.330499 2.015355 0.530748 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 20:31:26.370 ------------------------------------------------- | 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 : 5 number of electrons : 8 charge : 0 spin : 0.0 first test random number : 0.29814689341337 ID Z sym. atoms 1 6 C 1 2 1 H 2-5 ------------------------------------------------- | 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 8 : : # atomic orbitals 8 : : # shells 6 : : # electrons 8 : : 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 -4.2288352 -0.422884E+01 0.246E+00 17.25 0.0 T 2 -4.2416604 -0.128252E-01 0.917E-01 17.07 1.0 T 3 -4.2418083 -0.147906E-03 0.503E-01 16.97 1.0 T 4 -4.2418548 -0.465207E-04 0.968E-02 16.85 1.0 T 5 -4.2418547 0.611467E-07 0.615E-03 16.85 7.3 T 6 -4.2418548 -0.109446E-06 0.181E-04 16.85 247.0 T 7 -4.2418548 -0.991482E-10 0.316E-06 16.85 14169.3 T *** convergence criteria satisfied after 7 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.5801036 -15.7854 2 2.0000 -0.4667177 -12.7000 3 2.0000 -0.4667170 -12.7000 4 2.0000 -0.4667166 -12.7000 (HOMO) 5 0.1525565 4.1513 (LUMO) 6 0.2134380 5.8079 7 0.2134454 5.8081 8 0.2134515 5.8083 ------------------------------------------------------------- HL-Gap 0.6192731 Eh 16.8513 eV Fermi-level -0.1570801 Eh -4.2744 eV SCC (total) 0 d, 0 h, 0 min, 0.021 sec SCC setup ... 0 min, 0.000 sec ( 0.345%) Dispersion ... 0 min, 0.000 sec ( 0.055%) classical contributions ... 0 min, 0.000 sec ( 0.038%) integral evaluation ... 0 min, 0.000 sec ( 0.561%) iterations ... 0 min, 0.021 sec ( 96.546%) molecular gradient ... 0 min, 0.000 sec ( 1.703%) printout ... 0 min, 0.000 sec ( 0.707%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -4.174962272512 Eh :: :: gradient norm 0.013368988744 Eh/a0 :: :: HOMO-LUMO gap 16.851277556927 eV :: ::.................................................:: :: SCC energy -4.241854831492 Eh :: :: -> isotropic ES 0.001954141270 Eh :: :: -> anisotropic ES 0.002520380309 Eh :: :: -> anisotropic XC 0.003827620759 Eh :: :: -> dispersion -0.000662667304 Eh :: :: repulsion energy 0.066892553015 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -4.174962272512 Eh | | GRADIENT NORM 0.013368988744 Eh/α | | HOMO-LUMO GAP 16.851277556927 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 20:31:26.399 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.029 sec * cpu-time: 0 d, 0 h, 0 min, 0.011 sec * ratio c/w: 0.373 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.021 sec * cpu-time: 0 d, 0 h, 0 min, 0.003 sec * ratio c/w: 0.154 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -4.174962272510 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 5 Number of internal coordinates .... 10 Current Energy .... -4.174962273 Eh Current gradient norm .... 0.013368989 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 .... 0.999302304 Lowest eigenvalues of augmented Hessian: -0.000499659 0.290101854 0.290102538 0.290102901 0.290103263 Length of the computed step .... 0.037374519 The final length of the internal step .... 0.037374519 Converting the step to cartesian space: Initial RMS(Int)= 0.0118188607 Transforming coordinates: Iter 0: RMS(Cart)= 0.0096500592 RMS(Int)= 0.0118188607 Iter 1: RMS(Cart)= 0.0000000109 RMS(Int)= 0.0000000124 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0042276451 0.0001000000 NO MAX gradient 0.0066879145 0.0003000000 NO RMS step 0.0118188607 0.0020000000 NO MAX step 0.0186972216 0.0040000000 NO ........................................................ Max(Bonds) 0.0099 Max(Angles) 0.00 Max(Dihed) 0.00 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(H 1,C 0) 1.0922 0.006686 -0.0099 1.0823 2. B(H 2,C 0) 1.0922 0.006682 -0.0099 1.0823 3. B(H 3,C 0) 1.0922 0.006688 -0.0099 1.0823 4. B(H 4,C 0) 1.0922 0.006683 -0.0099 1.0823 5. A(H 1,C 0,H 3) 109.47 0.000000 -0.00 109.47 6. A(H 2,C 0,H 3) 109.47 0.000001 -0.00 109.47 7. A(H 1,C 0,H 4) 109.47 0.000000 -0.00 109.47 8. A(H 2,C 0,H 4) 109.47 -0.000000 0.00 109.47 9. A(H 3,C 0,H 4) 109.47 -0.000001 0.00 109.47 10. A(H 1,C 0,H 2) 109.47 0.000000 -0.00 109.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.068140 0.069870 0.021798 H 2.150450 0.069870 0.021798 H 0.707375 -0.646250 0.748718 H 0.707369 -0.201600 -0.961839 H 0.707366 1.057460 0.278514 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.018492 0.132036 0.041193 1 H 1.0000 0 1.008 4.063761 0.132035 0.041193 2 H 1.0000 0 1.008 1.336745 -1.221236 1.414873 3 H 1.0000 0 1.008 1.336733 -0.380969 -1.817613 4 H 1.0000 0 1.008 1.336729 1.998309 0.526316 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 20:31:26.436 ------------------------------------------------- | 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 : 5 number of electrons : 8 charge : 0 spin : 0.0 first test random number : 0.68469617721121 ID Z sym. atoms 1 6 C 1 2 1 H 2-5 ------------------------------------------------- | 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 8 : : # atomic orbitals 8 : : # shells 6 : : # electrons 8 : : 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 -4.2473771 -0.424738E+01 0.106E-01 17.33 0.0 T 2 -4.2473844 -0.729542E-05 0.561E-02 17.34 1.0 T 3 -4.2473846 -0.259698E-06 0.204E-02 17.34 2.2 T 4 -4.2473847 -0.370492E-07 0.422E-03 17.35 10.6 T 5 -4.2473847 -0.969891E-11 0.246E-05 17.35 1817.7 T 6 -4.2473847 -0.112621E-11 0.118E-07 17.35 100000.0 T *** convergence criteria satisfied after 6 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.5818102 -15.8319 2 2.0000 -0.4674475 -12.7199 3 2.0000 -0.4674469 -12.7199 4 2.0000 -0.4674468 -12.7199 (HOMO) 5 0.1699963 4.6258 (LUMO) 6 0.2290165 6.2319 7 0.2290174 6.2319 8 0.2290203 6.2320 ------------------------------------------------------------- HL-Gap 0.6374431 Eh 17.3457 eV Fermi-level -0.1487252 Eh -4.0470 eV SCC (total) 0 d, 0 h, 0 min, 0.002 sec SCC setup ... 0 min, 0.000 sec ( 2.613%) Dispersion ... 0 min, 0.000 sec ( 0.410%) classical contributions ... 0 min, 0.000 sec ( 0.322%) integral evaluation ... 0 min, 0.000 sec ( 4.036%) iterations ... 0 min, 0.002 sec ( 82.743%) molecular gradient ... 0 min, 0.000 sec ( 6.984%) printout ... 0 min, 0.000 sec ( 2.708%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -4.175218465764 Eh :: :: gradient norm 0.000198762862 Eh/a0 :: :: HOMO-LUMO gap 17.345708956675 eV :: ::.................................................:: :: SCC energy -4.247384679937 Eh :: :: -> isotropic ES 0.002034388482 Eh :: :: -> anisotropic ES 0.002324462897 Eh :: :: -> anisotropic XC 0.003588680038 Eh :: :: -> dispersion -0.000661035657 Eh :: :: repulsion energy 0.072166208576 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -4.175218465764 Eh | | GRADIENT NORM 0.000198762862 Eh/α | | HOMO-LUMO GAP 17.345708956675 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 20:31:26.446 ------------------------------------------------------------------------ total: * 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: 0.954 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.003 sec * cpu-time: 0 d, 0 h, 0 min, 0.002 sec * ratio c/w: 0.808 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -4.175218465760 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 5 Number of internal coordinates .... 10 Current Energy .... -4.175218466 Eh Current gradient norm .... 0.000198763 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 .... 0.999999841 Lowest eigenvalues of augmented Hessian: -0.000000112 0.290101853 0.290102533 0.290102901 0.290103257 Length of the computed step .... 0.000564055 The final length of the internal step .... 0.000564055 Converting the step to cartesian space: Initial RMS(Int)= 0.0001783699 Transforming coordinates: Iter 0: RMS(Cart)= 0.0001456396 RMS(Int)= 0.0001783699 Iter 1: RMS(Cart)= 0.0000000002 RMS(Int)= 0.0000000002 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002561933 0.0000050000 NO RMS gradient 0.0000628544 0.0001000000 YES MAX gradient 0.0000997078 0.0003000000 YES RMS step 0.0001783699 0.0020000000 YES MAX step 0.0002829584 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.00 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. 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(H 1,C 0) 1.0823 0.000099 -0.0001 1.0822 2. B(H 2,C 0) 1.0823 0.000099 -0.0001 1.0822 3. B(H 3,C 0) 1.0823 0.000100 -0.0001 1.0822 4. B(H 4,C 0) 1.0823 0.000099 -0.0001 1.0822 5. A(H 1,C 0,H 3) 109.47 0.000000 -0.00 109.47 6. A(H 2,C 0,H 3) 109.47 0.000000 -0.00 109.47 7. A(H 1,C 0,H 4) 109.47 0.000001 -0.00 109.47 8. A(H 2,C 0,H 4) 109.47 0.000000 -0.00 109.47 9. A(H 3,C 0,H 4) 109.47 -0.000000 0.00 109.47 10. A(H 1,C 0,H 2) 109.47 -0.000001 0.00 109.47 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 2 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.068140 0.069870 0.021798 H 2.150300 0.069871 0.021797 H 0.707424 -0.646152 0.748618 H 0.707419 -0.201563 -0.961703 H 0.707417 1.057324 0.278480 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.018492 0.132036 0.041192 1 H 1.0000 0 1.008 4.063479 0.132037 0.041191 2 H 1.0000 0 1.008 1.336837 -1.221049 1.414683 3 H 1.0000 0 1.008 1.336828 -0.380900 -1.817356 4 H 1.0000 0 1.008 1.336824 1.998052 0.526250 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 20:31:26.466 ------------------------------------------------- | 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 : 5 number of electrons : 8 charge : 0 spin : 0.0 first test random number : 0.31192593964749 ID Z sym. atoms 1 6 C 1 2 1 H 2-5 ------------------------------------------------- | 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 8 : : # atomic orbitals 8 : : # shells 6 : : # electrons 8 : : 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 -4.2474673 -0.424747E+01 0.161E-03 17.35 0.0 T 2 -4.2474673 -0.163784E-08 0.849E-04 17.35 52.7 T 3 -4.2474673 -0.599902E-10 0.305E-04 17.35 146.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.5818333 -15.8325 2 2.0000 -0.4674558 -12.7201 3 2.0000 -0.4674555 -12.7201 4 2.0000 -0.4674554 -12.7201 (HOMO) 5 0.1702655 4.6332 (LUMO) 6 0.2292577 6.2384 7 0.2292581 6.2384 8 0.2292598 6.2385 ------------------------------------------------------------- HL-Gap 0.6377209 Eh 17.3533 eV Fermi-level -0.1485950 Eh -4.0435 eV SCC (total) 0 d, 0 h, 0 min, 0.003 sec SCC setup ... 0 min, 0.000 sec ( 1.774%) Dispersion ... 0 min, 0.000 sec ( 0.412%) classical contributions ... 0 min, 0.000 sec ( 0.233%) integral evaluation ... 0 min, 0.000 sec ( 3.297%) iterations ... 0 min, 0.003 sec ( 87.961%) molecular gradient ... 0 min, 0.000 sec ( 4.531%) printout ... 0 min, 0.000 sec ( 1.664%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -4.175218519967 Eh :: :: gradient norm 0.000005339437 Eh/a0 :: :: HOMO-LUMO gap 17.353269079928 eV :: ::.................................................:: :: SCC energy -4.247467308180 Eh :: :: -> isotropic ES 0.002035507823 Eh :: :: -> anisotropic ES 0.002321507900 Eh :: :: -> anisotropic XC 0.003585039043 Eh :: :: -> dispersion -0.000661012503 Eh :: :: repulsion energy 0.072248782622 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -4.175218519967 Eh | | GRADIENT NORM 0.000005339437 Eh/α | | HOMO-LUMO GAP 17.353269079928 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 20:31:26.477 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.011 sec * cpu-time: 0 d, 0 h, 0 min, 0.009 sec * ratio c/w: 0.830 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.003 sec * cpu-time: 0 d, 0 h, 0 min, 0.002 sec * ratio c/w: 0.476 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -4.175218519970 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** Timings for individual modules: Sum of individual times ... 0.107 sec (= 0.002 min) Geometry relaxation ... 0.022 sec (= 0.000 min) 20.4 % XTB module ... 0.085 sec (= 0.001 min) 79.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 151 msec