***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.2.1 - 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 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 Hessian, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS 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 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 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, : VdW corrections, initial TS optimization, C. Bannwarth 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) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) 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, Multilevel, MM, QM/MM, CI optimization S Lehtola, MJT Oliveira, MAL Marques : LibXC Library 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: 4.2.3 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 *************************************** The coordinates will be read from file: pOEt_Benzylium.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction with the zero-damping scheme (D30) Cite in your paper: S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors. See http://admol.org/xcfun for more information. This is free soft- ware; see the source code for copying conditions. There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvald- sen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s XCFun Version 0.99 Your calculation utilizes a Nudged-Elastic-Band implementation by V.Asgeirsson, C. Riplinger & H. Jonsson Please cite in your paper: V. Asgeirsson et al., in prep. (2019) ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVPP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB.inp | 1> ! WB97X-D3 ZOOM-NEB-CI def2-TZVPP TightSCF grid5 nofinalgrid gridx6 | 2> | 3> %pal nprocs 32 | 4> end | 5> | 6> %neb | 7> NEB_End_XYZFile "Benzylium_OH_ethylene.xyz" | 8> NEB_TS_XYZFILE "pOEt_NEB_NEB-TS_converged.xyz" | 9> Nimages 32 | 10> Energy_Weighted true | 11> end | 12> | 13> * xyzfile 1 1 pOEt_Benzylium.xyz | 14> | 15> | 16> | 17> ****END OF INPUT**** ================================================================================ ------------------------------------------------------------------------------- Nudged Elastic Band Calculation ------------------------------------------------------------------------------- Number of images (incl. end points) .... 34 Number of intermediate images .... 32 Number of optimized images .... 32 Optimization of end points before NEB .... NO Use existing gbw files for MO input .... NO Number of atoms .... 21 Number of (active) degrees of freedom .... 63 Constrained atoms .... None ----------------------------------------- REACTANT (ANGSTROEM) ----------------------------------------- C 0.375312 0.234848 -0.030455 C -0.474036 1.379596 -0.130602 C -1.811236 1.220867 -0.123770 C -2.401519 -0.094097 -0.016021 C -1.515427 -1.228594 0.083778 C -0.172354 -1.078445 0.077399 H -0.004285 2.350191 -0.209631 H -2.466409 2.080002 -0.199139 H -1.950341 -2.217504 0.164968 H 0.478046 -1.936657 0.152435 C -3.738182 -0.263042 -0.008262 H -4.414295 0.580331 -0.082934 H -4.182911 -1.247666 0.072852 O 1.639930 0.485115 -0.046028 C 2.644141 -0.569381 0.049381 H 2.476620 -1.103553 0.985673 H 2.495591 -1.245828 -0.793542 C 3.994502 0.092667 0.011058 H 4.766151 -0.673735 0.079008 H 4.117624 0.777917 0.848167 H 4.135540 0.639015 -0.920116 ----------------------------------------- PRODUCT (ANGSTROEM) ----------------------------------------- C 0.166322 0.670863 -0.000001 C -0.953694 1.551043 -0.000004 C -2.199030 1.033965 -0.000000 C -2.411861 -0.395397 0.000006 C -1.252649 -1.256693 0.000009 C -0.003721 -0.744970 0.000005 H -0.764678 2.615576 -0.000009 H -3.063681 1.686323 -0.000002 H -1.404653 -2.329214 0.000014 H 0.870332 -1.382428 0.000007 C -3.655795 -0.913159 0.000010 H -4.532435 -0.276389 0.000009 H -3.822772 -1.983696 0.000016 O 1.334017 1.225018 -0.000005 C 3.852552 -0.526156 -0.664172 H 3.488463 -1.373860 -1.234056 H 4.262179 0.300937 -1.232843 C 3.852546 -0.526143 0.664201 H 3.488454 -1.373836 1.234099 H 2.086306 0.589533 -0.000003 H 4.262170 0.300961 1.232859 ---------------------- NEB settings ---------------------- Method type .... auto zoom Threshold for climbing image .... 2.00e-02 Eh/Bohr Threshold for zoom .... 2.00e-03 Eh/Bohr Auto selection .... YES Fraction of barrier to be incl. .... 0.50 Selection offset from CI .... 1 Free endpoints .... off Tangent type .... improved Number of intermediate images .... 32 Number of images free to move .... 32 Spring type for image distribution .... distance between adjacent images Spring constant .... energy weighted (0.0100 -to- 0.1000) Eh/Bohr^2 Spring force perp. to the path .... none Generation of initial path .... image dependent pair potential Initial path via TS guess (as image #) .... pOEt_NEB_NEB-TS_converged.xyz (determined on-the-fly) Minimization of RMSD: Rotation .... always Minimization of RMSD: Translation type .... centroid Center fixed to origin .... true Remove external force .... true Reparametrization of the path .... off Convergence thresholds: Convergence monitored for .... all images Scaling factor .... 10.00 Convergence parameters for regular images: Max(|Fp|) .... 5.00e-03 Eh/Bohr RMS(Fp) .... 2.50e-03 Eh/Bohr Convergence parameters for climbing image: Max(|F|) .... 5.00e-04 Eh/Bohr RMS(F) .... 2.50e-04 Eh/Bohr Optimization method: Method .... L-BFGS Max. iterations .... 500 Step size .... 1.00 Maximum allowed step size .... 0.10 Bohr LBFGS parameters: Memory .... 20 Initial step size .... 0.0010 Estimate curvature .... YES Reset on maxmove .... YES Reparam. on reset .... NO Generation of the initial path: Minimize RMSD between reactant and TS configurations .... done RMSD (R-TS) before minimization .... 0.8046 Bohr RMSD (R-TS) after minimization .... 0.7702 Bohr Minimize RMSD between TS and product configurations .... done RMSD (TS-P) before minimization .... 1.4268 Bohr RMSD (TS-P) after minimization .... 1.2440 Bohr Optimal image number for TS guess .... 13 Performing linear interpolation .... done Interpolation using .... IDPP (Image Dependent Pair Potential) IDPP-Settings: Remove global transl. and rot. ... true Convergence tolerance .... 0.0100 1/Ang.^3 Max. numer of iterations .... 7000 Spring constant .... 1.0000 1/Ang.^4 Time step .... 0.0100 fs Max. movement per iteration .... 0.0500 Ang. Full print .... false Running IDPP from reactant to TS guess structure: idpp initial path generation successfully converged in 65 iterations Running IDPP from TS guess structure to product: idpp initial path generation successfully converged in 121 iterations Displacement along initial path: 16.7632 Bohr Writing initial trajectory to file .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_initial_path_trj.xyz ---------------------- FIRST NEB OPTIMIZATION ---------------------- Following output files will be written: Energy profile during opt. written to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB.interp Optimization log-file .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB.log Current trajectory will be written to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_MEP_trj.xyz and to allxyz file .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_MEP.allxyz and individual images to xyz file .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_im{NIm}.xyz Trajectory history will be written to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_MEP_ALL_trj.xyz Converged CI will be written to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_NEB-CI_converged.xyz Single point energy and gradient calculation of reactant and product configurations (have to be performed only once) Properties of fixed NEB end points: Reactant: E .... -424.558164 Eh RMS(F) .... 0.000015 Eh/Bohr MAX(|F|) .... 0.000081 Eh/Bohr Product: E .... -424.532656 Eh RMS(F) .... 0.000103 Eh/Bohr MAX(|F|) .... 0.000509 Eh/Bohr Starting iterations: Optim. Iteration HEI E(HEI)-E(0) max(|Fp|) RMS(Fp) dS Switch-on CI threshold 0.020000 LBFGS 0 21 0.093877 0.075735 0.008665 16.7632 LBFGS 1 20 0.089053 0.056652 0.005867 16.7384 LBFGS 2 20 0.085780 0.046728 0.005016 16.7475 LBFGS 3 19 0.083726 0.044729 0.005003 16.7926 LBFGS 4 19 0.082344 0.036387 0.004561 16.8532 LBFGS 5 19 0.081640 0.034265 0.003822 16.8706 LBFGS 6 19 0.080947 0.026101 0.003488 16.9087 LBFGS 7 19 0.079553 0.024679 0.003042 17.0268 LBFGS 8 18 0.079069 0.021098 0.003025 17.0761 LBFGS 9 18 0.078718 0.021086 0.002965 17.1437 LBFGS 10 18 0.078138 0.021614 0.002875 17.3068 LBFGS 11 18 0.077971 0.018309 0.002233 17.3312 Image 18 will be converted to a climbing image in the next iteration (max(|Fp|) < 0.0200) Optim. Iteration CI E(CI)-E(0) max(|Fp|) RMS(Fp) dS max(|FCI|) RMS(FCI) Convergence thresholds 0.002000 0.001000 LBFGS 12 18 0.077829 0.017606 0.002369 17.3721 0.007000 0.001527 LBFGS 13 18 0.077650 0.017263 0.002362 17.4208 0.006933 0.001387 LBFGS 14 18 0.077180 0.016605 0.002426 17.5826 0.006741 0.001335 LBFGS 15 17 0.077378 0.013602 0.001719 17.6026 0.004040 0.000898 LBFGS 16 17 0.077330 0.013525 0.001581 17.6281 0.004077 0.000754 LBFGS 17 17 0.077079 0.014526 0.002316 17.8098 0.004278 0.000973 LBFGS 18 17 0.077033 0.009428 0.001318 17.8300 0.004289 0.000821 LBFGS 19 17 0.076989 0.008294 0.001184 17.8510 0.004307 0.000705 LBFGS 20 16 0.076802 0.013452 0.002287 17.9987 0.002901 0.000816 LBFGS 21 16 0.076616 0.017401 0.003040 18.2696 0.003822 0.001041 LBFGS 22 16 0.076581 0.010068 0.001274 18.2696 0.003045 0.000640 LBFGS 23 16 0.076562 0.005160 0.000742 18.2768 0.003074 0.000512 LBFGS 24 16 0.076522 0.005594 0.000946 18.2995 0.003139 0.000543 LBFGS 25 15 0.076463 0.011710 0.001711 18.3772 0.001885 0.000486 .--------------------. ----------------------| CI-NEB convergence |------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS(FCI) 0.0004860915 0.0010000000 YES MAX(|FCI|) 0.0018847638 0.0020000000 YES --------------------------------------------------------------------- The climbing image has converged successfully to a saddle point in 25 iterations! The regular images might only be partially converged to the MEP. --------------------------------------------------------------- STARTING SECOND NEB OPTIMIZATION --------------------------------------------------------------- Summary and selection of zoom region (the zoom region is denoted by *) Im. S(bohr) E(Eh) dE(Eh) 0 0.00 -424.5582 0.000 1 0.51 -424.5578 0.000 2 1.03 -424.5567 0.001 3 1.58 -424.5549 0.003 4 2.20 -424.5521 0.006 5 2.97 -424.5474 0.011 6 4.11 -424.5367 0.021 7 4.83 -424.5233 0.035 8 5.32 -424.5095 0.049 9 5.74 -424.4986 0.060* 10 6.13 -424.4909 0.067* 11 6.53 -424.4857 0.072* 12 6.93 -424.4828 0.075* 13 7.35 -424.4819 0.076* 14 7.79 -424.4818 0.076* 15 8.25 -424.4817 0.076* 16 8.72 -424.4818 0.076* 17 9.13 -424.4821 0.076* 18 9.54 -424.4833 0.075* 19 9.92 -424.4870 0.071* 20 10.32 -424.4969 0.061* 21 10.78 -424.5106 0.048 22 11.45 -424.5221 0.036 23 12.32 -424.5266 0.032 24 13.16 -424.5285 0.030 25 13.86 -424.5296 0.029 26 14.48 -424.5303 0.028 27 15.07 -424.5310 0.027 28 15.65 -424.5315 0.027 29 16.20 -424.5319 0.026 30 16.74 -424.5322 0.026 31 17.28 -424.5324 0.026 32 17.82 -424.5326 0.026 33 18.38 -424.5327 0.026 => Initial length of the zoom path .... 4.5872 Bohr => Initial zoom traj. is written to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_zoom_initial_path => Energy profile will be written to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_zoom.interp Optimization log-file appended to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB.log Current trajectory will be written to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_MEP_trj.xyz and written to allxyz file .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_MEP_zoom.allxyz and individual images to xyz file .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_im{NIm}.xyz Trajectory history will be appended to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_MEP_ALL_trj.xyz Converged CI will be written to .... /mnt/Scratch/users/cieritano/ORCA/NEB/OEt_Zoom/pOEt_Zoom_NEB_NEB-CI_converged.xyz Starting iterations: Optim. Iteration HEI E(HEI)-E(0) max(|Fp|) RMS(Fp) dS Switch-on CI threshold 0.020000 LBFGS 25 17 0.016907 0.007295 0.000792 4.5703 Image 17 will be converted to a climbing image in the next iteration (max(|Fp|) < 0.0200) Optim. Iteration CI E(CI)-E(0) max(|Fp|) RMS(Fp) dS max(|FCI|) RMS(FCI) Convergence thresholds 0.005000 0.002500 0.000500 0.000250 LBFGS 26 17 0.016980 0.008056 0.000687 4.5652 0.001978 0.000440 LBFGS 27 17 0.016999 0.005886 0.000623 4.5604 0.002058 0.000411 LBFGS 28 17 0.017099 0.009381 0.001113 4.5232 0.002834 0.000642 LBFGS 29 17 0.017446 0.017596 0.001534 4.5256 0.003522 0.000786 LBFGS 30 12 0.018235 0.011135 0.002022 4.5820 0.001302 0.000501 LBFGS 31 12 0.019152 0.011581 0.001421 4.6945 0.001400 0.000398 LBFGS 32 12 0.019309 0.012282 0.001239 4.6462 0.001245 0.000288 LBFGS 33 12 0.019295 0.013093 0.000956 4.6003 0.001127 0.000205 LBFGS 34 12 0.019336 0.015542 0.001056 4.5188 0.000947 0.000324 LBFGS 35 10 0.019354 0.020910 0.001401 4.5705 0.002813 0.000750 LBFGS 36 10 0.019326 0.025802 0.001702 4.6833 0.003981 0.000965 LBFGS 37 10 0.019484 0.029302 0.001994 4.5830 0.002826 0.000575 LBFGS 38 10 0.019572 0.027044 0.001582 4.5338 0.001196 0.000327 LBFGS 39 10 0.019778 0.028038 0.001255 4.6158 0.001452 0.000351 LBFGS 40 11 0.019862 0.026958 0.001107 4.5842 0.000814 0.000141 LBFGS 41 11 0.019905 0.024096 0.001042 4.5813 0.000679 0.000115 LBFGS 42 11 0.019970 0.015246 0.001020 4.6340 0.000623 0.000143 LBFGS 43 11 0.020014 0.015882 0.001117 4.6588 0.000523 0.000119 LBFGS 44 11 0.020029 0.008963 0.000788 4.6831 0.000527 0.000106 LBFGS 45 11 0.020088 0.004891 0.000674 4.7802 0.000550 0.000102 LBFGS 46 11 0.020134 0.012680 0.000937 4.9065 0.000567 0.000121 LBFGS 47 11 0.020157 0.016031 0.000986 4.8937 0.000552 0.000100 LBFGS 48 11 0.020172 0.010059 0.000727 4.8848 0.000536 0.000089 LBFGS 49 11 0.020210 0.003926 0.000706 4.8848 0.000440 0.000101 .--------------------. ----------------------| CI-NEB convergence |------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS(Fp) 0.0007061143 0.0025000000 YES MAX(|Fp|) 0.0039259553 0.0050000000 YES RMS(FCI) 0.0001013869 0.0002500000 YES MAX(|FCI|) 0.0004400725 0.0005000000 YES --------------------------------------------------------------------- The elastic band and climbing image have converged successfully to a MEP in 49 iterations! *********************H U R R A Y********************* *** THE NEB OPTIMIZATION HAS CONVERGED *** ***************************************************** Note that paths from both the first and secondary NEB run have been concatenated for the following report (with a total of 54) images: --------------------------------------------------------------- PATH SUMMARY --------------------------------------------------------------- All forces in Eh/Bohr. Image Dist.(Ang.) E(Eh) dE(kcal/mol) max(|Fp|) RMS(Fp) 0 0.000 -424.55816 0.00 0.00008 0.00001 1 0.270 -424.55779 0.23 0.00249 0.00070 2 0.546 -424.55671 0.91 0.00551 0.00109 3 0.836 -424.55490 2.05 0.00583 0.00128 4 1.162 -424.55213 3.79 0.00415 0.00120 5 1.569 -424.54741 6.75 0.00568 0.00146 6 2.172 -424.53669 13.48 0.00686 0.00181 7 2.555 -424.52329 21.88 0.00607 0.00173 8 2.813 -424.50953 30.52 0.01415 0.00352 9 3.108 -424.50211 35.17 0.00170 0.00042 10 3.252 -424.49575 39.16 0.00215 0.00062 11 3.355 -424.49205 41.49 0.00150 0.00051 12 3.436 -424.48958 43.03 0.00257 0.00051 13 3.520 -424.48744 44.38 0.00164 0.00053 14 3.592 -424.48589 45.35 0.00110 0.00031 15 3.665 -424.48456 46.19 0.00152 0.00045 16 3.743 -424.48343 46.90 0.00222 0.00056 17 3.811 -424.48273 47.34 0.00132 0.00032 18 3.888 -424.48217 47.69 0.00187 0.00045 19 3.962 -424.48192 47.84 0.00094 0.00024 20 4.034 -424.48190 47.85 0.00022 0.00007 <= CI 21 4.121 -424.48205 47.76 0.00102 0.00027 22 4.202 -424.48228 47.62 0.00095 0.00034 23 4.284 -424.48256 47.44 0.00122 0.00040 24 4.363 -424.48287 47.25 0.00159 0.00045 25 4.439 -424.48319 47.05 0.00173 0.00048 26 4.515 -424.48351 46.85 0.00182 0.00055 27 4.587 -424.48384 46.64 0.00186 0.00055 28 4.657 -424.48422 46.40 0.00181 0.00059 29 4.722 -424.48465 46.13 0.00215 0.00068 30 4.785 -424.48519 45.79 0.00254 0.00072 31 4.843 -424.48586 45.37 0.00276 0.00079 32 4.897 -424.48671 44.84 0.00273 0.00086 33 4.955 -424.48798 44.04 0.00285 0.00093 34 5.013 -424.48967 42.98 0.00242 0.00092 35 5.076 -424.49199 41.52 0.00270 0.00099 36 5.155 -424.49545 39.35 0.00246 0.00090 37 5.251 -424.50022 36.36 0.00244 0.00116 38 5.391 -424.50752 31.78 0.00393 0.00168 39 5.564 -424.51572 26.63 0.00341 0.00125 40 5.693 -424.51929 24.40 0.01015 0.00311 41 6.193 -424.51065 29.82 0.02357 0.00489 42 6.549 -424.52212 22.62 0.00963 0.00319 43 7.011 -424.52663 19.79 0.01171 0.00277 44 7.452 -424.52854 18.59 0.00975 0.00273 45 7.825 -424.52956 17.95 0.00773 0.00285 46 8.155 -424.53033 17.47 0.00675 0.00260 47 8.466 -424.53101 17.04 0.00635 0.00212 48 8.769 -424.53154 16.71 0.00551 0.00188 49 9.064 -424.53192 16.47 0.00549 0.00181 50 9.350 -424.53221 16.28 0.00582 0.00165 51 9.633 -424.53245 16.14 0.00482 0.00128 52 9.920 -424.53261 16.04 0.00268 0.00071 53 10.215 -424.53266 16.01 0.00051 0.00010 Straight line distance between images along the path: D( 0- 1) = 0.2703 Ang. D( 1- 2) = 0.2754 Ang. D( 2- 3) = 0.2903 Ang. D( 3- 4) = 0.3262 Ang. D( 4- 5) = 0.4069 Ang. D( 5- 6) = 0.6034 Ang. D( 6- 7) = 0.3824 Ang. D( 7- 8) = 0.2583 Ang. D( 8- 9) = 0.2948 Ang. D( 9-10) = 0.1435 Ang. D(10-11) = 0.1030 Ang. D(11-12) = 0.0817 Ang. D(12-13) = 0.0841 Ang. D(13-14) = 0.0719 Ang. D(14-15) = 0.0726 Ang. D(15-16) = 0.0786 Ang. D(16-17) = 0.0680 Ang. D(17-18) = 0.0768 Ang. D(18-19) = 0.0740 Ang. D(19-20) = 0.0720 Ang. D(20-21) = 0.0865 Ang. D(21-22) = 0.0815 Ang. D(22-23) = 0.0819 Ang. D(23-24) = 0.0789 Ang. D(24-25) = 0.0764 Ang. D(25-26) = 0.0758 Ang. D(26-27) = 0.0720 Ang. D(27-28) = 0.0697 Ang. D(28-29) = 0.0651 Ang. D(29-30) = 0.0626 Ang. D(30-31) = 0.0584 Ang. D(31-32) = 0.0538 Ang. D(32-33) = 0.0582 Ang. D(33-34) = 0.0575 Ang. D(34-35) = 0.0636 Ang. D(35-36) = 0.0784 Ang. D(36-37) = 0.0966 Ang. D(37-38) = 0.1397 Ang. D(38-39) = 0.1731 Ang. D(39-40) = 0.1289 Ang. D(40-41) = 0.5005 Ang. D(41-42) = 0.3559 Ang. D(42-43) = 0.4621 Ang. D(43-44) = 0.4406 Ang. D(44-45) = 0.3733 Ang. D(45-46) = 0.3296 Ang. D(46-47) = 0.3114 Ang. D(47-48) = 0.3031 Ang. D(48-49) = 0.2944 Ang. D(49-50) = 0.2862 Ang. D(50-51) = 0.2834 Ang. D(51-52) = 0.2870 Ang. D(52-53) = 0.2944 Ang. --------------------------------------------------------------- INFORMATION ABOUT SADDLE POINT --------------------------------------------------------------- Climbing image .... 20 Energy .... -424.48190417 Eh Max. abs. force .... 4.4007e-04 Eh/Bohr ----------------------------------------- SADDLE POINT (ANGSTROEM) ----------------------------------------- C 0.050397 0.045078 -0.026091 C -0.672708 1.302143 -0.034117 C -2.013705 1.313525 -0.009096 C -2.782700 0.082079 0.027473 C -2.046528 -1.169449 0.037215 C -0.705938 -1.191953 0.010913 H -0.090834 2.213599 -0.062216 H -2.555184 2.252066 -0.016119 H -2.611668 -2.093534 0.066343 H -0.148755 -2.119266 0.017171 C -4.123494 0.098705 0.049739 H -4.676977 1.029378 0.041419 H -4.698705 -0.818453 0.076205 O 1.298356 0.025247 -0.049885 C 3.515026 -0.874559 -0.032075 H 3.259477 -1.402280 0.878528 H 3.293449 -1.373236 -0.967809 C 4.034181 0.405511 -0.003215 H 4.392232 0.806831 0.937374 H 2.852223 0.635430 -0.025876 H 4.431856 0.833139 -0.915880 ----------------------------------------- FORCES (Eh/Bohr) ----------------------------------------- C -0.000074 0.000017 0.000013 C -0.000041 0.000003 0.000010 C 0.000025 -0.000005 0.000000 C 0.000003 -0.000022 -0.000013 C 0.000039 -0.000011 -0.000027 C -0.000047 0.000012 -0.000017 H -0.000003 0.000000 0.000019 H -0.000002 0.000012 -0.000002 H -0.000030 0.000034 -0.000047 H -0.000045 0.000008 -0.000027 C 0.000004 0.000027 0.000004 H -0.000040 0.000069 0.000020 H -0.000041 0.000005 0.000002 O -0.000059 -0.000041 0.000041 C 0.000340 -0.000154 0.000018 H 0.000063 -0.000003 0.000213 H 0.000005 -0.000019 -0.000156 C 0.000054 0.000136 -0.000011 H 0.000044 0.000189 0.000167 H -0.000170 -0.000440 0.000019 H -0.000025 0.000184 -0.000226 ----------------------------------------- UNIT TANGENT ----------------------------------------- C -0.039674 0.060697 -0.000987 C -0.032579 0.048891 -0.000825 C -0.032809 0.032998 -0.000052 C -0.025293 0.025772 0.001435 C -0.023233 0.026820 0.001055 C -0.026942 0.046692 -0.001825 H -0.038551 0.050821 -0.002798 H -0.044514 0.025127 -0.000854 H -0.014470 0.021084 0.002969 H -0.007511 0.057211 -0.002630 C -0.024897 0.017547 0.002821 H -0.028994 0.014905 0.002558 H -0.017122 0.011249 0.004046 O -0.046461 -0.028339 -0.001636 C 0.294679 -0.008007 -0.000666 H 0.192335 0.031529 -0.005679 H 0.208550 0.034138 -0.003313 C 0.192527 -0.061462 0.005567 H -0.115301 0.175922 0.027014 H -0.259505 -0.772413 -0.011732 H -0.110235 0.188819 -0.014468 => Unit tangent is an approximation to the TS mode at the saddle point ---------- STATISTICS ---------- For the individual parts of the NEB, NEB-CI or NEB-TS run: Number of iterations: NEB ... 26 51.0% zoomNEB ... 25 49.0% Number of SCF / gradient calculations: NEB ... 1122 53.1% zoomNEB ... 992 46.9% ---------- TIMINGS ---------- For the individual parts of the NEB, NEB-CI or NEB-TS run: Total ... 226110.197 sec NEB ... 121519.486 sec 53.7% zoomNEB ... 104590.711 sec 46.3% Timings for individual modules: Sum of individual times ... 226525.719 sec (=3775.429 min) GTO integral calculation ... 3.626 sec (= 0.060 min) 0.0 % SCF iterations ... 300.706 sec (= 5.012 min) 0.1 % SCF Gradient evaluation ... 111.190 sec (= 1.853 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 2 days 14 hours 48 minutes 31 seconds 346 msec