!---------------------------------------------------------------------------! ! ! ! MLatom: a Package for Atomistic Simulations with Machine Learning ! ! MLatom 3.1.1 ! ! @ ! ! Xiamen Atomistic Computing Suite (XACS) ! ! ! ! http://mlatom.com/ @ https://XACScloud.com ! ! ! ! MIT License (modified to request proper citations) ! ! Copyright (c) 2013- Pavlo O. Dral ! ! http://dr-dral.com/ ! ! ! ! Permission is hereby granted, free of charge, to any person obtaining a ! ! copy of this software and associated documentation files (the "Software"),! ! to deal in the Software without restriction, including without limitation ! ! the rights to use, copy, modify, merge, publish, distribute, sublicense, ! ! and/or sell copies of the Software, and to permit persons to whom the ! ! Software is furnished to do so, subject to the following conditions: ! ! ! ! The above copyright notice and this permission notice shall be included ! ! in all copies or substantial portions of the Software. ! ! When this Software or its derivatives are used ! ! in scientific publications, it shall be cited as: ! ! ! ! Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, ! ! Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, ! ! Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, ! ! Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. ! ! MLatom 3: Platform for machine learning-enhanced computational chemistry ! ! simulations and workflows, submitted. ! ! Pre-print on arXiv: `arXiv:2310.20155v1 [physics.chem-ph]. ! ! Check MLatom.com for citation updates. ! ! ! ! Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, ! ! Jianxing Huang, Mario Barbatti, Top. Curr. Chem. 2021, 379, 27 ! ! Pavlo O. Dral, J. Comput. Chem. 2019, 40, 2339-2347. ! ! ! ! Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, ! ! Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, ! ! Shuang Zhang, Lina Zhang, Arif Ullah, Yanchi Ou, ! ! MLatom: A Package for Atomistic Simulations with Machine Learning, ! ! version 3.1.1, Xiamen University, Xiamen, China, 2013-2023. ! ! ! ! The citations for MLatom's interfaces and features shall be eventually ! ! included too. See header.py, ref.json and http://mlatom.com. ! ! ! ! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS ! ! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF ! ! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN ! ! NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, ! ! DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR ! ! OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE ! ! USE OR OTHER DEALINGS IN THE SOFTWARE. ! ! ! !---------------------------------------------------------------------------! ============================================================================== MLatom started on 21.02.2024 at 17:33:12 with the following options: /export/home/xacscloud/MLatom/shell_cmd.py opt_ts_xtb.inp Input file content: ______________________________________________________________________________ GFN2-xTB TS xyzfile=da_ts_init.xyz optxyz=da_ts_opt.xyz ______________________________________________________________________________ ============================================================================== ****************************************************************************** You are going to use feature(s) listed below. Please cite corresponding work(s) in your paper: GFN2-xTB: C. Bannwarth, S. Ehlert, S. Grimme, J. Chem. Theory Comput. 2019, 15, 1652 xtb program: C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493 Semiempirical extended tight-binding program package xtb. https://github.com/grimme-lab/xtb ****************************************************************************** ============================================================================== Optimization of molecule 1 ============================================================================== Iteration Energy (Hartree) 1 -17.8096315123480 2 -17.8106949632610 3 -17.8116884258690 4 -17.8120367568860 5 -17.8122673179990 6 -17.8122596563090 7 -17.8122592324260 Final energy of molecule 1: -17.8122592324260 Hartree ============================================================================== Wall-clock time: 29.71 s (0.50 min, 0.01 hours) MLatom terminated on 21.02.2024 at 17:33:42 ==============================================================================