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1194 lines
65 KiB
1194 lines
65 KiB
2 years ago
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*****************
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* O R C A *
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*****************
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#,
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###
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####
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#####
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######
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########,
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,,################,,,,,
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,,#################################,,
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,,##########################################,,
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,#########################################, ''#####,
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,#############################################,, '####,
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,##################################################,,,,####,
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,###########'''' ''''###############################
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,#####'' ,,,,##########,,,, '''####''' '####
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,##' ,,,,###########################,,, '##
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' ,,###'''' '''############,,,
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,,##'' '''############,,,, ,,,,,,###''
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,#'' '''#######################'''
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' ''''####''''
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,#######, #######, ,#######, ##
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,#' '#, ## ## ,#' '#, #''# ###### ,####,
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## ## ## ,#' ## #' '# # #' '#
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## ## ####### ## ,######, #####, # #
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'#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
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'#######' ## ## '#######' #' '# #####' # '####'
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#######################################################
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# -***- #
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# Department of theory and spectroscopy #
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# Directorship and core code : Frank Neese #
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# Max Planck Institute fuer Kohlenforschung #
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# Kaiser Wilhelm Platz 1 #
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# D-45470 Muelheim/Ruhr #
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# Germany #
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# #
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# All rights reserved #
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# -***- #
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#######################################################
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Program Version 5.0.2 - RELEASE -
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With contributions from (in alphabetic order):
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Daniel Aravena : Magnetic Suceptibility
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
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Ute Becker : Parallelization
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
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Martin Brehm : Molecular dynamics
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Dmytro Bykov : SCF Hessian
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
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Dipayan Datta : RHF DLPNO-CCSD density
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Achintya Kumar Dutta : EOM-CC, STEOM-CC
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
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Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
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Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
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Lee Huntington : MR-EOM, pCC
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
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Marcus Kettner : VPT2
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
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Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
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Martin Krupicka : Initial AUTO-CI
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Lucas Lang : DCDCAS
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
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Dagmar Lenk : GEPOL surface, SMD
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Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
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Dimitrios Manganas : Further ROCIS development; embedding schemes
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Dimitrios Pantazis : SARC Basis sets
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
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Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
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Christoph Reimann : Effective Core Potentials
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Marius Retegan : Local ZFS, SOC
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
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Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
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Michael Roemelt : Original ROCIS implementation
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
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Barbara Sandhoefer : DKH picture change effects
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Avijit Sen : IP-ROCIS
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Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
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Bernardo de Souza : ESD, SOC TD-DFT
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Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
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Willem Van den Heuvel : Paramagnetic NMR
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Boris Wezisla : Elementary symmetry handling
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Frank Wennmohs : Technical directorship
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We gratefully acknowledge several colleagues who have allowed us to
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interface, adapt or use parts of their codes:
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Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
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C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
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Ulf Ekstrom : XCFun DFT Library
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
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Jiri Pittner, Ondrej Demel : Mk-CCSD
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Frank Weinhold : gennbo (NPA and NBO analysis)
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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Lars Goerigk : TD-DFT with DH, B97 family of functionals
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V. Asgeirsson, H. Jonsson : NEB implementation
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FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
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MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
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LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
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nearIR, NL-DFT gradient (VV10), updates on ESD,
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ML-optimized integration grids
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
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Liviu Ungur et al : ANISO software
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Your calculation uses the libint2 library for the computation of 2-el integrals
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For citations please refer to: http://libint.valeyev.net
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Your ORCA version has been built with support for libXC version: 5.1.0
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For citations please refer to: https://tddft.org/programs/libxc/
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This ORCA versions uses:
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CBLAS interface : Fast vector & matrix operations
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LAPACKE interface : Fast linear algebra routines
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SCALAPACK package : Parallel linear algebra routines
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Shared memory : Shared parallel matrices
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BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
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Core in use : SkylakeX
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Copyright (c) 2011-2014, The OpenBLAS Project
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***************************************
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The coordinates will be read from file: ../cmmd.xyz
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***************************************
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Your calculation utilizes the semiempirical GFN2-xTB method
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Please cite in your paper:
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C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652.
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================================================================================
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================================================================================
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WARNINGS
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Please study these warnings very carefully!
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================================================================================
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WARNING: Gradients needed for Numerical Frequencies
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===> : Setting RunTyp to EnGrad
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WARNING: Found dipole moment calculation with XTB calculation
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===> : Switching off dipole moment calculation
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WARNING: TRAH-SCF for XTB is not implemented!
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===> : Turning TRAH off!
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================================================================================
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INPUT FILE
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================================================================================
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NAME = cmmd.in
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| 1> #CMMDE generated Orca input file
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| 2> !XTB2 Numfreq
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| 3> %pal
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| 4> nprocs 1
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| 5> end
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| 6>
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| 7> *xyzfile 0 1 ../cmmd.xyz
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| 8>
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| 9> %freq
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| 10> scalfreq 1
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| 11> Temp 298.15
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| 12> Pressure 1.0
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| 13> end
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| 14>
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| 15> ****END OF INPUT****
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================================================================================
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*******************************
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* Energy+Gradient Calculation *
|
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*******************************
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-----------------------------------------------------------
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| ===================== |
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| x T B |
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| ===================== |
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| S. Grimme |
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| Mulliken Center for Theoretical Chemistry |
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| University of Bonn |
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| Aditya W. Sakti |
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| Departemen Kimia |
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| Universitas Pertamina |
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-----------------------------------------------------------
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
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xtb is free software: you can redistribute it and/or modify it under
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the terms of the GNU Lesser General Public License as published by
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the Free Software Foundation, either version 3 of the License, or
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(at your option) any later version.
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xtb is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU Lesser General Public License for more details.
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Cite this work as:
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
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e01493. DOI: 10.1002/wcms.1493
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for GFN2-xTB:
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
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for GFN1-xTB:
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
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for GFN0-xTB:
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
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DOI: 10.26434/chemrxiv.8326202.v1
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for GFN-FF:
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
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DOI: 10.1002/anie.202004239
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for ALPB and GBSA implicit solvation:
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
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for DFT-D4:
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
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147, 034112. DOI: 10.1063/1.4993215
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
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DOI: 10.1063/1.5090222
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
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for sTDA-xTB:
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
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DOI: 10.1063/1.4959605
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in the mass-spec context:
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
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DOI: 10.1039/c7sc00601b
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
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DOI: 10.1021/acsomega.9b02011
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for metadynamics refer to:
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
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DOI: 10.1021/acs.jctc.9b00143
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for SPH calculations refer to:
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
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DOI: 10.1021/acs.jctc.0c01306
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with help from (in alphabetical order)
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
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* started run on 2022/07/22 at 18:59:41.414
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-------------------------------------------------
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| Calculation Setup |
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-------------------------------------------------
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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
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hostname : compute
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calculation namespace : cmmd
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coordinate file : cmmd_XTB.xyz
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number of atoms : 15
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number of electrons : 30
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charge : 0
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spin : 0.0
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first test random number : 0.54618873828428
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ID Z sym. atoms
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1 6 C 1-5
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2 1 H 6-15
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-------------------------------------------------
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| G F N 2 - x T B |
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-------------------------------------------------
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Reference 10.1021/acs.jctc.8b01176
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* Hamiltonian:
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000
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zeta-weighting 0.500000
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* Dispersion:
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s8 2.700000
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a1 0.520000
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a2 5.000000
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s9 5.000000
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* Repulsion:
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kExp 1.500000 1.000000
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rExp 1.000000
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* Coulomb:
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alpha 2.000000
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third order shell-resolved
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anisotropic true
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a3 3.000000
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a5 4.000000
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||
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cn-shift 1.200000
|
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cn-exp 4.000000
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max-rad 5.000000
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|
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|
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...................................................
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: SETUP :
|
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:.................................................:
|
||
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: # basis functions 30 :
|
||
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: # atomic orbitals 30 :
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: # shells 20 :
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: # electrons 30 :
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||
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: max. iterations 250 :
|
||
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: Hamiltonian GFN2-xTB :
|
||
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: restarted? false :
|
||
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: GBSA solvation false :
|
||
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: PC potential false :
|
||
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: electronic temp. 300.0000000 K :
|
||
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: accuracy 1.0000000 :
|
||
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: -> integral cutoff 0.2500000E+02 :
|
||
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: -> integral neglect 0.1000000E-07 :
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||
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: -> SCF convergence 0.1000000E-05 Eh :
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||
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: -> wf. convergence 0.1000000E-03 e :
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: Broyden damping 0.4000000 :
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||
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...................................................
|
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|
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iter E dE RMSdq gap omega full diag
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||
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1 -16.0054351 -0.160054E+02 0.262E+00 13.70 0.0 T
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2 -16.0484055 -0.429703E-01 0.153E+00 13.20 1.0 T
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3 -16.0487278 -0.322317E-03 0.804E-01 13.20 1.0 T
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4 -16.0488365 -0.108768E-03 0.796E-02 13.19 1.0 T
|
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5 -16.0488367 -0.199985E-06 0.579E-03 13.20 4.5 T
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6 -16.0488369 -0.123847E-06 0.221E-03 13.20 11.7 T
|
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7 -16.0488369 -0.538951E-08 0.667E-04 13.20 38.7 T
|
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8 -16.0488369 -0.692037E-09 0.113E-04 13.20 229.0 T
|
||
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|
||
|
*** convergence criteria satisfied after 8 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
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1 2.0000 -0.6319470 -17.1962
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... ... ... ...
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9 2.0000 -0.4821072 -13.1188
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10 2.0000 -0.4407301 -11.9929
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11 2.0000 -0.4380151 -11.9190
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12 2.0000 -0.4362468 -11.8709
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13 2.0000 -0.4361108 -11.8672
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14 2.0000 -0.4212279 -11.4622
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15 2.0000 -0.4144832 -11.2787 (HOMO)
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16 0.0704311 1.9165 (LUMO)
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17 0.0711944 1.9373
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18 0.0912106 2.4820
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19 0.1322572 3.5989
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20 0.1341634 3.6508
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||
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... ... ...
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30 0.3520733 9.5804
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||
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-------------------------------------------------------------
|
||
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HL-Gap 0.4849143 Eh 13.1952 eV
|
||
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Fermi-level -0.1720261 Eh -4.6811 eV
|
||
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|
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SCC (total) 0 d, 0 h, 0 min, 0.012 sec
|
||
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SCC setup ... 0 min, 0.000 sec ( 1.161%)
|
||
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Dispersion ... 0 min, 0.000 sec ( 0.794%)
|
||
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classical contributions ... 0 min, 0.000 sec ( 0.308%)
|
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integral evaluation ... 0 min, 0.002 sec ( 13.863%)
|
||
|
iterations ... 0 min, 0.006 sec ( 46.361%)
|
||
|
molecular gradient ... 0 min, 0.004 sec ( 35.935%)
|
||
|
printout ... 0 min, 0.000 sec ( 1.490%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -15.814313366037 Eh ::
|
||
|
:: gradient norm 0.000497859982 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 13.195188817416 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -16.048836878872 Eh ::
|
||
|
:: -> isotropic ES 0.002342731977 Eh ::
|
||
|
:: -> anisotropic ES 0.004244875878 Eh ::
|
||
|
:: -> anisotropic XC 0.009717391897 Eh ::
|
||
|
:: -> dispersion -0.008134804860 Eh ::
|
||
|
:: repulsion energy 0.234513126374 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge -0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -15.814313366037 Eh |
|
||
|
| GRADIENT NORM 0.000497859982 Eh/α |
|
||
|
| HOMO-LUMO GAP 13.195188817416 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/07/22 at 18:59:41.439
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.025 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.024 sec
|
||
|
* ratio c/w: 0.966 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.013 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.012 sec
|
||
|
* ratio c/w: 0.952 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -15.814313366040
|
||
|
------------------------- --------------------
|
||
|
|
||
|
|
||
|
----------------------------------------------------------------------------
|
||
|
ORCA NUMERICAL FREQUENCIES
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
Number of atoms ... 15
|
||
|
Central differences ... used
|
||
|
Number of displacements ... 90
|
||
|
Numerical increment ... 5.000e-03 bohr
|
||
|
IR-spectrum generation ... on
|
||
|
Raman-spectrum generation ... off
|
||
|
Surface Crossing Hessian ... off
|
||
|
|
||
|
The output will be reduced. Please look at the following files:
|
||
|
SCF program output ... >cmmd.lastscf
|
||
|
Integral program output ... >cmmd.lastint
|
||
|
Gradient program output ... >cmmd.lastgrad
|
||
|
Dipole moment program output ... >cmmd.lastmom
|
||
|
AutoCI program output ... >cmmd.lastautoci
|
||
|
|
||
|
<< Calculating on displaced geometry 1 (of 90) >>
|
||
|
<< Calculating on displaced geometry 2 (of 90) >>
|
||
|
<< Calculating on displaced geometry 3 (of 90) >>
|
||
|
<< Calculating on displaced geometry 4 (of 90) >>
|
||
|
<< Calculating on displaced geometry 5 (of 90) >>
|
||
|
<< Calculating on displaced geometry 6 (of 90) >>
|
||
|
<< Calculating on displaced geometry 7 (of 90) >>
|
||
|
<< Calculating on displaced geometry 8 (of 90) >>
|
||
|
<< Calculating on displaced geometry 9 (of 90) >>
|
||
|
<< Calculating on displaced geometry 10 (of 90) >>
|
||
|
<< Calculating on displaced geometry 11 (of 90) >>
|
||
|
<< Calculating on displaced geometry 12 (of 90) >>
|
||
|
<< Calculating on displaced geometry 13 (of 90) >>
|
||
|
<< Calculating on displaced geometry 14 (of 90) >>
|
||
|
<< Calculating on displaced geometry 15 (of 90) >>
|
||
|
<< Calculating on displaced geometry 16 (of 90) >>
|
||
|
<< Calculating on displaced geometry 17 (of 90) >>
|
||
|
<< Calculating on displaced geometry 18 (of 90) >>
|
||
|
<< Calculating on displaced geometry 19 (of 90) >>
|
||
|
<< Calculating on displaced geometry 20 (of 90) >>
|
||
|
<< Calculating on displaced geometry 21 (of 90) >>
|
||
|
<< Calculating on displaced geometry 22 (of 90) >>
|
||
|
<< Calculating on displaced geometry 23 (of 90) >>
|
||
|
<< Calculating on displaced geometry 24 (of 90) >>
|
||
|
<< Calculating on displaced geometry 25 (of 90) >>
|
||
|
<< Calculating on displaced geometry 26 (of 90) >>
|
||
|
<< Calculating on displaced geometry 27 (of 90) >>
|
||
|
<< Calculating on displaced geometry 28 (of 90) >>
|
||
|
<< Calculating on displaced geometry 29 (of 90) >>
|
||
|
<< Calculating on displaced geometry 30 (of 90) >>
|
||
|
<< Calculating on displaced geometry 31 (of 90) >>
|
||
|
<< Calculating on displaced geometry 32 (of 90) >>
|
||
|
<< Calculating on displaced geometry 33 (of 90) >>
|
||
|
<< Calculating on displaced geometry 34 (of 90) >>
|
||
|
<< Calculating on displaced geometry 35 (of 90) >>
|
||
|
<< Calculating on displaced geometry 36 (of 90) >>
|
||
|
<< Calculating on displaced geometry 37 (of 90) >>
|
||
|
<< Calculating on displaced geometry 38 (of 90) >>
|
||
|
<< Calculating on displaced geometry 39 (of 90) >>
|
||
|
<< Calculating on displaced geometry 40 (of 90) >>
|
||
|
<< Calculating on displaced geometry 41 (of 90) >>
|
||
|
<< Calculating on displaced geometry 42 (of 90) >>
|
||
|
<< Calculating on displaced geometry 43 (of 90) >>
|
||
|
<< Calculating on displaced geometry 44 (of 90) >>
|
||
|
<< Calculating on displaced geometry 45 (of 90) >>
|
||
|
<< Calculating on displaced geometry 46 (of 90) >>
|
||
|
<< Calculating on displaced geometry 47 (of 90) >>
|
||
|
<< Calculating on displaced geometry 48 (of 90) >>
|
||
|
<< Calculating on displaced geometry 49 (of 90) >>
|
||
|
<< Calculating on displaced geometry 50 (of 90) >>
|
||
|
<< Calculating on displaced geometry 51 (of 90) >>
|
||
|
<< Calculating on displaced geometry 52 (of 90) >>
|
||
|
<< Calculating on displaced geometry 53 (of 90) >>
|
||
|
<< Calculating on displaced geometry 54 (of 90) >>
|
||
|
<< Calculating on displaced geometry 55 (of 90) >>
|
||
|
<< Calculating on displaced geometry 56 (of 90) >>
|
||
|
<< Calculating on displaced geometry 57 (of 90) >>
|
||
|
<< Calculating on displaced geometry 58 (of 90) >>
|
||
|
<< Calculating on displaced geometry 59 (of 90) >>
|
||
|
<< Calculating on displaced geometry 60 (of 90) >>
|
||
|
<< Calculating on displaced geometry 61 (of 90) >>
|
||
|
<< Calculating on displaced geometry 62 (of 90) >>
|
||
|
<< Calculating on displaced geometry 63 (of 90) >>
|
||
|
<< Calculating on displaced geometry 64 (of 90) >>
|
||
|
<< Calculating on displaced geometry 65 (of 90) >>
|
||
|
<< Calculating on displaced geometry 66 (of 90) >>
|
||
|
<< Calculating on displaced geometry 67 (of 90) >>
|
||
|
<< Calculating on displaced geometry 68 (of 90) >>
|
||
|
<< Calculating on displaced geometry 69 (of 90) >>
|
||
|
<< Calculating on displaced geometry 70 (of 90) >>
|
||
|
<< Calculating on displaced geometry 71 (of 90) >>
|
||
|
<< Calculating on displaced geometry 72 (of 90) >>
|
||
|
<< Calculating on displaced geometry 73 (of 90) >>
|
||
|
<< Calculating on displaced geometry 74 (of 90) >>
|
||
|
<< Calculating on displaced geometry 75 (of 90) >>
|
||
|
<< Calculating on displaced geometry 76 (of 90) >>
|
||
|
<< Calculating on displaced geometry 77 (of 90) >>
|
||
|
<< Calculating on displaced geometry 78 (of 90) >>
|
||
|
<< Calculating on displaced geometry 79 (of 90) >>
|
||
|
<< Calculating on displaced geometry 80 (of 90) >>
|
||
|
<< Calculating on displaced geometry 81 (of 90) >>
|
||
|
<< Calculating on displaced geometry 82 (of 90) >>
|
||
|
<< Calculating on displaced geometry 83 (of 90) >>
|
||
|
<< Calculating on displaced geometry 84 (of 90) >>
|
||
|
<< Calculating on displaced geometry 85 (of 90) >>
|
||
|
<< Calculating on displaced geometry 86 (of 90) >>
|
||
|
<< Calculating on displaced geometry 87 (of 90) >>
|
||
|
<< Calculating on displaced geometry 88 (of 90) >>
|
||
|
<< Calculating on displaced geometry 89 (of 90) >>
|
||
|
<< Calculating on displaced geometry 90 (of 90) >>
|
||
|
|
||
|
-----------------------
|
||
|
VIBRATIONAL FREQUENCIES
|
||
|
-----------------------
|
||
|
|
||
|
Scaling factor for frequencies = 1.000000000 (already applied!)
|
||
|
|
||
|
0: 0.00 cm**-1
|
||
|
1: 0.00 cm**-1
|
||
|
2: 0.00 cm**-1
|
||
|
3: 0.00 cm**-1
|
||
|
4: 0.00 cm**-1
|
||
|
5: 0.00 cm**-1
|
||
|
6: -13.35 cm**-1 ***imaginary mode***
|
||
|
7: 252.24 cm**-1
|
||
|
8: 557.18 cm**-1
|
||
|
9: 613.24 cm**-1
|
||
|
10: 803.10 cm**-1
|
||
|
11: 840.54 cm**-1
|
||
|
12: 876.38 cm**-1
|
||
|
13: 954.58 cm**-1
|
||
|
14: 965.59 cm**-1
|
||
|
15: 980.31 cm**-1
|
||
|
16: 1000.25 cm**-1
|
||
|
17: 1030.24 cm**-1
|
||
|
18: 1101.22 cm**-1
|
||
|
19: 1125.95 cm**-1
|
||
|
20: 1163.25 cm**-1
|
||
|
21: 1191.48 cm**-1
|
||
|
22: 1205.00 cm**-1
|
||
|
23: 1219.58 cm**-1
|
||
|
24: 1239.15 cm**-1
|
||
|
25: 1296.43 cm**-1
|
||
|
26: 1307.22 cm**-1
|
||
|
27: 1323.33 cm**-1
|
||
|
28: 1324.02 cm**-1
|
||
|
29: 1324.99 cm**-1
|
||
|
30: 1483.49 cm**-1
|
||
|
31: 1487.62 cm**-1
|
||
|
32: 1497.58 cm**-1
|
||
|
33: 1498.38 cm**-1
|
||
|
34: 1516.09 cm**-1
|
||
|
35: 2971.92 cm**-1
|
||
|
36: 2972.55 cm**-1
|
||
|
37: 2984.88 cm**-1
|
||
|
38: 2986.62 cm**-1
|
||
|
39: 2999.16 cm**-1
|
||
|
40: 3000.31 cm**-1
|
||
|
41: 3005.88 cm**-1
|
||
|
42: 3008.88 cm**-1
|
||
|
43: 3009.44 cm**-1
|
||
|
44: 3012.88 cm**-1
|
||
|
|
||
|
|
||
|
------------
|
||
|
NORMAL MODES
|
||
|
------------
|
||
|
|
||
|
These modes are the cartesian displacements weighted by the diagonal matrix
|
||
|
M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
|
||
|
Thus, these vectors are normalized but *not* orthogonal
|
||
|
|
||
|
0 1 2 3 4 5
|
||
|
0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
6 7 8 9 10 11
|
||
|
0 -0.010032 -0.060648 0.165295 0.049858 -0.029604 -0.021049
|
||
|
1 -0.029339 0.013375 -0.020041 0.088093 -0.002445 -0.064707
|
||
|
2 0.024029 0.132376 0.050323 0.020410 -0.039769 0.026721
|
||
|
3 -0.010419 0.016181 0.010220 -0.119076 0.004598 0.035120
|
||
|
4 0.024537 0.044882 0.120698 0.150899 -0.019242 -0.047696
|
||
|
5 -0.099804 -0.093313 0.018759 0.063003 0.020276 0.074410
|
||
|
6 0.021804 0.017562 -0.051628 -0.190438 0.015607 0.071719
|
||
|
7 -0.017458 0.000634 0.041475 -0.139270 -0.022495 0.044058
|
||
|
8 0.136316 0.018586 -0.014997 0.020908 0.076106 0.020731
|
||
|
9 -0.026970 0.036485 -0.091469 0.121324 0.017439 -0.047272
|
||
|
10 0.006359 0.000661 0.010524 -0.183467 0.004020 0.049525
|
||
|
11 -0.121870 0.062182 0.001987 -0.055915 0.052159 -0.061302
|
||
|
12 0.027517 -0.003141 -0.039421 0.124846 0.018800 -0.060770
|
||
|
13 0.009207 -0.057822 -0.147350 0.064213 0.022449 -0.013545
|
||
|
14 0.060975 -0.120777 0.039788 -0.048282 -0.019002 -0.059530
|
||
|
15 0.010304 0.056639 0.019265 -0.010259 0.014311 -0.083281
|
||
|
16 -0.010080 0.003459 0.014658 -0.170790 -0.046692 -0.058241
|
||
|
17 0.067281 0.407934 -0.296388 -0.067511 0.071695 -0.127296
|
||
|
18 -0.067736 -0.375582 0.514842 0.156157 -0.146528 0.162393
|
||
|
19 -0.109731 0.055584 -0.059230 0.182422 0.056306 0.085834
|
||
|
20 0.030360 0.157818 0.014450 0.007485 -0.027298 0.004415
|
||
|
21 0.045939 0.030904 -0.053418 0.053538 0.170665 0.018268
|
||
|
22 -0.077860 -0.071822 -0.024078 0.036958 -0.097057 -0.281106
|
||
|
23 -0.286387 -0.290682 -0.199265 -0.179989 -0.170038 -0.321342
|
||
|
24 -0.105902 0.032680 -0.003148 -0.168127 -0.155713 -0.034744
|
||
|
25 0.232069 0.289017 0.341811 0.413902 0.179282 0.399066
|
||
|
26 -0.156064 -0.140522 -0.031508 -0.003193 -0.047142 -0.035530
|
||
|
27 0.289085 0.096473 -0.111182 -0.280334 -0.398307 -0.106466
|
||
|
28 0.108855 -0.037690 -0.029960 -0.086337 -0.225703 0.111975
|
||
|
29 0.312248 0.037984 -0.073468 -0.000321 -0.208720 -0.030688
|
||
|
30 -0.171200 -0.040662 0.053334 -0.103326 0.303149 0.217160
|
||
|
31 -0.190206 0.025057 0.023957 -0.144610 0.273354 -0.028913
|
||
|
32 0.357459 0.057643 -0.095544 -0.046766 -0.277231 -0.078712
|
||
|
33 -0.234438 0.214816 -0.213522 0.325137 -0.244634 0.297792
|
||
|
34 0.194991 -0.039411 0.088908 -0.259194 0.292701 -0.087974
|
||
|
35 -0.226546 0.111113 -0.050287 0.014871 -0.103456 0.059309
|
||
|
36 0.079343 -0.055220 0.049989 0.039730 0.110623 -0.280613
|
||
|
37 -0.140645 0.046578 0.018275 -0.045290 -0.262799 0.106445
|
||
|
38 -0.347243 0.194667 -0.142090 0.135285 -0.261502 0.241695
|
||
|
39 -0.013646 0.036815 -0.042350 -0.124026 0.112103 -0.096825
|
||
|
40 -0.030588 0.051938 0.007303 0.061945 -0.015221 -0.159579
|
||
|
41 0.172640 -0.372521 -0.267567 0.152407 -0.020719 0.277567
|
||
|
42 0.145612 -0.073596 -0.130366 0.272206 -0.085484 0.171457
|
||
|
43 0.102953 -0.343327 -0.444865 0.243726 0.056899 0.298135
|
||
|
44 0.080463 -0.152159 -0.000576 -0.013752 -0.025268 -0.001676
|
||
|
12 13 14 15 16 17
|
||
|
0 -0.125884 -0.107096 -0.032998 -0.192324 0.032984 -0.028479
|
||
|
1 0.028705 -0.011507 -0.068266 0.047611 0.059818 0.019700
|
||
|
2 0.067051 -0.000593 -0.018738 -0.070200 -0.004484 0.076294
|
||
|
3 -0.045991 -0.116536 -0.029577 0.077243 0.011161 0.024417
|
||
|
4 -0.095479 0.163195 0.095667 0.099736 -0.095583 -0.007568
|
||
|
5 0.015914 0.007089 0.060412 0.031632 0.033481 -0.062935
|
||
|
6 0.055314 0.219537 0.063402 -0.030621 -0.051632 -0.046531
|
||
|
7 -0.057388 0.164712 -0.051550 -0.052050 0.032480 -0.028021
|
||
|
8 -0.034849 -0.002434 -0.071789 -0.003926 -0.062258 0.014769
|
||
|
9 0.091475 0.135899 -0.087618 0.056151 0.086650 -0.023667
|
||
|
10 0.019761 -0.207735 0.025170 0.061748 -0.022789 0.029416
|
||
|
11 -0.011589 -0.005711 0.067678 -0.018256 0.049060 0.045845
|
||
|
12 0.001987 -0.096552 0.074523 0.007418 -0.057926 0.023183
|
||
|
13 0.120801 -0.099096 0.043549 -0.180043 -0.051663 -0.027691
|
||
|
14 0.048927 0.005689 -0.043662 0.056106 -0.013868 -0.073478
|
||
|
15 -0.329239 -0.178663 -0.065524 -0.224619 0.059964 -0.137851
|
||
|
16 0.030564 -0.110036 -0.552525 0.225268 0.093357 0.035942
|
||
|
17 -0.443283 -0.145038 -0.000793 -0.202696 0.058600 -0.204367
|
||
|
18 0.439078 0.024712 -0.007250 -0.048479 -0.007543 0.282788
|
||
|
19 -0.063311 -0.014109 0.230320 0.038763 0.471484 0.088425
|
||
|
20 0.008620 -0.014734 -0.024434 -0.077026 -0.007524 0.036422
|
||
|
21 0.010656 -0.376002 -0.132785 0.461667 -0.169980 -0.122179
|
||
|
22 -0.188485 0.198652 0.037407 0.199708 -0.257067 0.058841
|
||
|
23 -0.169393 0.159636 0.005625 0.069901 -0.191190 0.102628
|
||
|
24 0.042841 -0.026732 0.189249 0.065276 0.171296 0.361727
|
||
|
25 0.151603 -0.024322 0.176760 0.108898 0.199542 -0.121800
|
||
|
26 -0.024898 0.058568 0.067296 0.025331 -0.007798 0.017987
|
||
|
27 0.064021 0.196881 0.307434 -0.024666 0.121940 0.132549
|
||
|
28 0.043411 0.050522 -0.105666 0.018493 0.155933 -0.353318
|
||
|
29 0.014138 -0.055267 0.024240 0.024616 0.075806 -0.047146
|
||
|
30 -0.024721 0.176799 -0.000611 0.038460 -0.274371 -0.193113
|
||
|
31 -0.031544 0.293723 -0.252888 -0.172075 0.055524 0.294936
|
||
|
32 0.021716 -0.023761 0.059176 -0.009861 0.121025 0.019979
|
||
|
33 -0.034109 0.026716 -0.299641 0.098392 -0.184181 0.112633
|
||
|
34 -0.035926 -0.039553 -0.055870 0.004182 0.042289 0.363595
|
||
|
35 -0.018016 -0.081029 0.042966 0.009248 -0.031675 -0.044849
|
||
|
36 0.084616 0.079465 -0.047137 0.231674 0.347880 -0.122884
|
||
|
37 -0.036215 -0.425258 -0.053276 0.297718 0.061764 -0.215004
|
||
|
38 -0.053216 -0.125780 -0.034221 -0.014205 -0.175680 -0.040210
|
||
|
39 0.089084 -0.330474 0.386928 0.333228 -0.014987 -0.029035
|
||
|
40 0.270386 -0.078759 -0.099381 -0.356760 -0.139507 -0.121160
|
||
|
41 -0.347385 0.151490 -0.012508 0.166802 0.144132 0.172478
|
||
|
42 -0.066974 -0.012754 -0.184480 0.047740 -0.303072 0.323972
|
||
|
43 -0.335900 0.035116 0.144034 -0.090158 0.242973 0.138321
|
||
|
44 -0.006532 0.027777 -0.054665 0.063234 -0.008701 -0.018824
|
||
|
18 19 20 21 22 23
|
||
|
0 -0.010212 -0.077394 0.006845 0.020702 0.059381 0.016323
|
||
|
1 -0.103729 -0.023456 -0.131584 -0.002708 0.019361 0.014678
|
||
|
2 0.008773 -0.015763 0.012620 -0.011199 0.026862 0.136078
|
||
|
3 0.085517 0.158068 0.072741 -0.040945 -0.060639 -0.021439
|
||
|
4 0.037744 -0.039530 0.083894 0.001097 -0.005950 -0.008540
|
||
|
5 0.001367 0.014674 0.022321 0.086330 -0.016587 -0.108054
|
||
|
6 -0.055765 -0.107757 -0.073162 0.011817 0.026729 0.012283
|
||
|
7 -0.006948 0.210837 -0.023865 -0.015271 -0.041837 0.004774
|
||
|
8 -0.001842 -0.005287 0.005949 -0.143985 -0.015637 0.009250
|
||
|
9 0.070913 -0.083723 0.094580 0.017361 0.042497 0.009407
|
||
|
10 0.029495 -0.185448 -0.001517 0.031165 0.040381 -0.002988
|
||
|
11 0.004028 0.007726 -0.016982 0.100532 -0.086630 0.051672
|
||
|
12 -0.093584 0.103577 -0.093709 -0.008279 -0.068903 -0.012584
|
||
|
13 0.039994 0.043553 0.084323 -0.012808 -0.013636 -0.004707
|
||
|
14 -0.012290 0.002274 -0.023941 -0.040538 0.066586 -0.095550
|
||
|
15 -0.055343 -0.101642 0.052557 0.058045 0.054066 -0.091356
|
||
|
16 -0.576160 -0.093115 0.462968 0.204913 -0.223451 -0.043196
|
||
|
17 -0.001831 -0.084274 0.002515 0.041313 0.074663 -0.123713
|
||
|
18 0.010198 0.037544 -0.019429 -0.063034 0.039215 0.270901
|
||
|
19 -0.149302 -0.030147 -0.338526 -0.307780 0.211470 0.005040
|
||
|
20 0.006603 -0.023796 0.018081 0.004510 0.026473 0.095628
|
||
|
21 0.371110 0.404739 -0.372816 0.370783 0.365132 0.224826
|
||
|
22 0.128095 -0.015618 -0.008079 -0.001867 0.118525 0.172703
|
||
|
23 0.064332 -0.042895 0.026362 -0.062076 0.053410 0.126122
|
||
|
24 0.180518 0.144505 0.193591 -0.352649 -0.087591 -0.231671
|
||
|
25 0.015399 0.091913 0.047072 0.115772 -0.036053 -0.268888
|
||
|
26 0.019277 -0.013856 0.046859 0.006687 -0.011996 -0.069517
|
||
|
27 -0.011658 -0.081207 -0.095882 0.196395 0.001514 -0.281419
|
||
|
28 0.014006 0.350361 0.056049 0.199965 0.007524 0.408108
|
||
|
29 0.023119 0.072176 0.026943 0.049380 -0.006701 0.046991
|
||
|
30 -0.100196 -0.262228 0.013413 -0.189992 -0.232434 0.199673
|
||
|
31 0.054430 0.271802 -0.166746 -0.153442 0.374954 -0.286718
|
||
|
32 0.019494 0.102517 -0.008120 0.088359 0.046049 -0.042958
|
||
|
33 0.055855 -0.143289 0.092794 -0.019157 0.186853 -0.246947
|
||
|
34 0.135105 -0.219776 0.083724 0.323200 -0.004592 -0.123343
|
||
|
35 -0.033320 0.010736 -0.044843 -0.017454 -0.032695 0.032510
|
||
|
36 0.215587 -0.237871 -0.105777 -0.141898 -0.361890 0.102899
|
||
|
37 0.140428 -0.334978 -0.262238 -0.381967 -0.267914 -0.000189
|
||
|
38 -0.072284 0.049396 -0.014983 -0.060999 0.112834 -0.053934
|
||
|
39 -0.488181 0.288745 0.424344 -0.150743 0.361960 0.136969
|
||
|
40 0.195634 0.006854 -0.127779 -0.003146 -0.152303 -0.169041
|
||
|
41 -0.014555 -0.096153 -0.015532 0.062010 0.003612 0.134719
|
||
|
42 -0.140577 0.036843 -0.269709 0.284420 -0.315695 -0.131425
|
||
|
43 0.083398 -0.098269 0.119486 -0.013225 -0.008131 0.267211
|
||
|
44 -0.011257 -0.017021 -0.036886 -0.006156 0.037076 -0.067149
|
||
|
24 25 26 27 28 29
|
||
|
0 -0.009962 -0.011819 -0.008452 0.000020 0.015978 -0.052708
|
||
|
1 0.038893 -0.099944 0.008308 -0.092477 0.116251 0.015105
|
||
|
2 -0.042073 0.005959 0.038147 -0.006190 -0.007765 0.017179
|
||
|
3 0.017232 -0.070635 0.032970 0.055849 0.009892 0.135301
|
||
|
4 -0.011082 -0.008791 -0.019460 0.028786 -0.041691 0.041549
|
||
|
5 -0.049010 -0.013828 0.000947 -0.016608 0.009259 0.013395
|
||
|
6 -0.024147 -0.029471 -0.042511 -0.025480 -0.072782 -0.005490
|
||
|
7 -0.003278 0.052016 0.081960 0.005941 0.080708 -0.057643
|
||
|
8 -0.006875 0.014682 -0.023012 -0.002618 0.026278 -0.017127
|
||
|
9 0.017616 0.035021 -0.022088 0.045556 0.096058 0.024034
|
||
|
10 0.017798 0.049288 -0.060244 0.018468 0.071058 0.069461
|
||
|
11 0.026027 -0.016368 -0.014622 0.013769 -0.014898 -0.018120
|
||
|
12 0.008951 0.085152 0.003331 -0.087300 -0.050741 0.096116
|
||
|
13 -0.028561 -0.025816 0.017262 0.046441 -0.031120 -0.059085
|
||
|
14 0.072061 0.010487 0.025151 0.011465 -0.015645 0.006382
|
||
|
15 -0.009144 0.022947 -0.040604 0.019444 -0.012795 -0.105584
|
||
|
16 -0.253730 0.420271 -0.070682 0.024123 -0.336809 -0.050564
|
||
|
17 0.023101 -0.019083 -0.028652 0.018286 0.018940 -0.102528
|
||
|
18 -0.051141 0.029292 0.066349 0.034208 -0.033027 -0.002100
|
||
|
19 0.264968 0.332666 0.096814 0.610752 -0.372573 0.008409
|
||
|
20 -0.038212 -0.006347 0.026376 -0.020836 0.006194 0.006418
|
||
|
21 -0.202347 0.320846 0.039572 -0.041395 -0.034573 -0.393063
|
||
|
22 -0.028147 0.106680 -0.035436 0.027755 -0.095500 -0.084941
|
||
|
23 -0.002477 0.050271 -0.029113 0.019571 -0.069795 -0.023012
|
||
|
24 0.232278 0.223000 -0.434052 -0.361064 0.060005 -0.540577
|
||
|
25 -0.027351 0.051281 -0.132972 -0.125746 -0.013028 -0.130527
|
||
|
26 -0.011418 0.018492 -0.043728 -0.043070 0.006581 -0.048008
|
||
|
27 -0.235237 0.124852 0.297862 0.043414 0.178212 -0.068979
|
||
|
28 0.366212 -0.220860 -0.381980 -0.095587 -0.385194 0.038797
|
||
|
29 0.055513 -0.033955 -0.063398 -0.015277 -0.060742 -0.002150
|
||
|
30 0.204127 0.152514 0.164604 -0.017559 0.156961 -0.199240
|
||
|
31 -0.401516 -0.211708 -0.303903 -0.027077 -0.280186 0.176926
|
||
|
32 -0.049213 -0.040653 -0.049247 0.005034 -0.033933 0.059070
|
||
|
33 0.224792 -0.135826 0.386364 -0.181532 -0.297367 -0.141242
|
||
|
34 0.321282 -0.167151 0.354716 -0.185237 -0.388729 -0.127929
|
||
|
35 -0.034620 0.023987 -0.069323 0.034404 0.058169 0.017452
|
||
|
36 -0.231200 -0.206436 0.096076 0.019892 -0.178950 -0.233433
|
||
|
37 -0.316326 -0.197532 0.073451 -0.050554 -0.268215 -0.171936
|
||
|
38 0.030107 0.049889 -0.034217 -0.017757 0.013640 0.070809
|
||
|
39 -0.096338 -0.349910 0.126520 0.083314 0.062772 -0.320912
|
||
|
40 0.061674 0.169543 -0.007952 -0.006915 -0.124840 0.099250
|
||
|
41 -0.032227 -0.039744 -0.027529 -0.020901 0.090869 0.018692
|
||
|
42 0.048749 -0.279543 -0.264795 0.536585 0.117753 -0.345270
|
||
|
43 -0.151151 0.112973 0.076381 -0.256806 -0.060944 0.130641
|
||
|
44 0.057907 -0.013958 0.001737 0.042711 0.003094 -0.017102
|
||
|
30 31 32 33 34 35
|
||
|
0 0.013308 0.058505 0.018618 0.042973 -0.023872 -0.003790
|
||
|
1 -0.000684 -0.002926 -0.007002 -0.002157 0.001685 0.000754
|
||
|
2 0.008234 0.036713 0.009689 0.020647 -0.011103 0.014852
|
||
|
3 -0.013175 -0.005838 -0.011902 0.009133 -0.009330 0.002658
|
||
|
4 0.036851 0.017138 0.035709 -0.047113 0.035261 0.007445
|
||
|
5 0.017324 0.009502 0.015131 -0.017513 0.013628 -0.047092
|
||
|
6 -0.037180 -0.002131 0.035129 0.023671 0.046585 0.004333
|
||
|
7 -0.024698 0.001667 0.020183 0.017112 0.029163 -0.004259
|
||
|
8 0.004199 0.000009 -0.001854 -0.004161 -0.004643 0.045529
|
||
|
9 0.030029 -0.006885 -0.029978 0.029291 0.034375 -0.006570
|
||
|
10 -0.031611 0.005132 0.023321 -0.028792 -0.030910 -0.001495
|
||
|
11 -0.013148 0.003343 0.008428 -0.011833 -0.012239 -0.044457
|
||
|
12 0.012410 -0.018530 0.020434 0.005863 -0.010822 0.000913
|
||
|
13 0.025143 -0.036837 0.046448 0.026160 -0.024973 0.006315
|
||
|
14 -0.016139 0.025092 -0.024331 -0.012760 0.012431 0.027549
|
||
|
15 -0.046166 -0.213545 -0.056626 -0.125631 0.067435 0.059161
|
||
|
16 0.011371 -0.004799 0.021768 -0.004774 0.001810 -0.004828
|
||
|
17 -0.113321 -0.505956 -0.146438 -0.319992 0.173085 -0.019021
|
||
|
18 -0.118387 -0.540305 -0.155237 -0.341691 0.186377 -0.014380
|
||
|
19 0.023289 0.039477 0.040847 0.021044 -0.013566 -0.006023
|
||
|
20 0.011454 0.053808 0.013862 0.029382 -0.016461 -0.170402
|
||
|
21 0.074182 0.052154 0.081388 -0.065993 0.070068 0.039239
|
||
|
22 -0.168298 -0.085324 -0.143395 0.185112 -0.133953 -0.187593
|
||
|
23 -0.303736 -0.151990 -0.270160 0.339394 -0.253702 0.094517
|
||
|
24 0.068553 0.056017 0.092529 -0.063205 0.076484 -0.072378
|
||
|
25 -0.331595 -0.167257 -0.288934 0.377567 -0.275539 0.099613
|
||
|
26 0.080584 0.045323 0.072965 -0.087960 0.067217 0.500681
|
||
|
27 0.283227 0.005033 -0.255276 -0.159733 -0.325966 0.157852
|
||
|
28 0.160500 0.012996 -0.113223 -0.126806 -0.178797 0.146096
|
||
|
29 0.198543 0.008891 -0.163490 -0.129628 -0.225377 -0.335909
|
||
|
30 0.232661 0.001823 -0.205176 -0.129920 -0.255234 -0.208815
|
||
|
31 0.171111 0.009022 -0.126311 -0.131991 -0.206709 -0.094639
|
||
|
32 -0.253030 -0.003390 0.218522 0.152261 0.286406 -0.241817
|
||
|
33 -0.274560 0.053687 0.238080 -0.227099 -0.259172 -0.084574
|
||
|
34 0.224062 -0.063476 -0.156395 0.221360 0.230031 0.141066
|
||
|
35 -0.131818 0.033884 0.099785 -0.120339 -0.128367 0.424247
|
||
|
36 -0.152154 0.029324 0.130651 -0.123314 -0.136569 0.162719
|
||
|
37 0.183744 -0.048305 -0.124473 0.173995 0.184647 -0.121801
|
||
|
38 0.302659 -0.064289 -0.242209 0.266730 0.292530 0.138438
|
||
|
39 -0.048626 0.098767 -0.092409 -0.027989 0.049739 -0.040793
|
||
|
40 -0.095645 0.139884 -0.143179 -0.084799 0.072275 -0.101237
|
||
|
41 0.235208 -0.358344 0.383536 0.202288 -0.198639 -0.039065
|
||
|
42 -0.082991 0.157715 -0.162811 -0.057246 0.086729 0.031241
|
||
|
43 -0.238128 0.356370 -0.380617 -0.216148 0.197961 0.024972
|
||
|
44 -0.032135 0.052455 -0.050529 -0.026856 0.026267 -0.308536
|
||
|
36 37 38 39 40 41
|
||
|
0 -0.012110 0.001792 0.005379 0.032003 -0.007898 -0.039643
|
||
|
1 0.002177 -0.000641 -0.001817 -0.002375 -0.000485 0.004070
|
||
|
2 0.050476 -0.019260 -0.054117 0.008479 0.002661 0.028913
|
||
|
3 0.001842 0.004484 0.000995 -0.006305 0.007130 -0.001864
|
||
|
4 0.004486 0.001406 0.000636 0.022502 -0.029393 -0.005751
|
||
|
5 -0.031688 -0.050923 -0.010275 0.014198 0.011700 0.029834
|
||
|
6 0.001091 0.002380 0.004327 -0.001656 0.033804 0.002560
|
||
|
7 0.000277 0.004369 -0.004762 -0.004830 0.020392 -0.004208
|
||
|
8 0.002678 -0.019131 0.050503 0.032802 0.004690 0.039631
|
||
|
9 0.003443 0.003495 0.001970 -0.010210 -0.027873 0.002135
|
||
|
10 0.000730 0.005484 0.000404 0.011512 0.023155 0.004008
|
||
|
11 0.023296 0.052762 0.014547 0.023050 -0.012137 0.034542
|
||
|
12 -0.001484 -0.001002 0.000964 -0.011672 -0.007935 0.008707
|
||
|
13 -0.010477 0.002510 -0.003739 -0.027327 -0.016987 0.026159
|
||
|
14 -0.049411 0.034610 -0.040612 0.009677 -0.006270 0.028988
|
||
|
15 0.189894 -0.038526 -0.114943 -0.393122 0.099398 0.526362
|
||
|
16 -0.015920 0.002132 0.009815 0.034587 -0.009133 -0.045397
|
||
|
17 -0.059327 0.008192 0.026156 0.188605 -0.045406 -0.234403
|
||
|
18 -0.050047 0.015816 0.045916 -0.003452 -0.003015 -0.028733
|
||
|
19 -0.010334 0.002490 0.012859 -0.006854 0.000558 -0.000185
|
||
|
20 -0.594135 0.224962 0.629208 -0.288668 0.014308 -0.107592
|
||
|
21 0.024725 0.026649 0.006882 0.043922 -0.070006 -0.026605
|
||
|
22 -0.119632 -0.125925 -0.033103 -0.228019 0.363754 0.132506
|
||
|
23 0.058581 0.054227 0.016261 0.158725 -0.234219 -0.072291
|
||
|
24 -0.047934 -0.079102 -0.018271 0.041734 -0.008430 0.039684
|
||
|
25 0.070967 0.107618 0.021212 -0.048919 0.000440 -0.058366
|
||
|
26 0.350308 0.565006 0.109325 -0.325275 0.091429 -0.281994
|
||
|
27 0.008733 -0.077259 0.168529 0.123584 -0.125001 0.132049
|
||
|
28 0.005712 -0.075979 0.156913 0.117174 -0.125618 0.124108
|
||
|
29 -0.015992 0.173255 -0.363962 -0.276285 0.335678 -0.287122
|
||
|
30 -0.017588 0.054792 -0.219832 -0.108037 -0.292808 -0.163906
|
||
|
31 -0.006716 0.026902 -0.098141 -0.048192 -0.124381 -0.072335
|
||
|
32 -0.019802 0.061407 -0.255320 -0.119894 -0.393272 -0.189839
|
||
|
33 0.047739 0.100992 0.028063 0.060694 0.017889 0.066607
|
||
|
34 -0.074853 -0.172862 -0.042921 -0.107662 -0.043976 -0.110668
|
||
|
35 -0.230000 -0.527009 -0.138177 -0.352441 -0.183840 -0.340160
|
||
|
36 -0.084759 -0.145599 -0.048173 0.060318 0.329432 -0.091392
|
||
|
37 0.062801 0.109360 0.035077 -0.042445 -0.236549 0.067284
|
||
|
38 -0.070766 -0.118349 -0.039561 0.076653 0.332878 -0.073572
|
||
|
39 0.068482 -0.025151 0.033418 0.128501 0.085670 -0.139139
|
||
|
40 0.170996 -0.060592 0.084109 0.329266 0.220505 -0.352846
|
||
|
41 0.063827 -0.015184 0.024504 0.183908 0.116802 -0.179467
|
||
|
42 -0.053242 0.034533 -0.044055 0.020125 -0.000114 0.019957
|
||
|
43 -0.049565 0.030423 -0.035261 0.007244 -0.006062 0.026611
|
||
|
44 0.572702 -0.403358 0.467649 -0.296363 -0.042031 -0.162813
|
||
|
42 43 44
|
||
|
0 -0.030394 0.029582 0.018094
|
||
|
1 0.001281 -0.002838 -0.001559
|
||
|
2 0.003462 0.004238 -0.001500
|
||
|
3 0.003379 0.009777 0.006349
|
||
|
4 -0.018795 -0.041518 -0.027511
|
||
|
5 0.005176 0.016541 0.003390
|
||
|
6 -0.024457 0.008525 -0.032456
|
||
|
7 -0.015714 0.001203 -0.019579
|
||
|
8 0.000413 0.019508 -0.003326
|
||
|
9 0.005643 0.028741 -0.027148
|
||
|
10 -0.006768 -0.022427 0.022632
|
||
|
11 -0.001655 0.018171 -0.006366
|
||
|
12 -0.018662 0.001152 0.007792
|
||
|
13 -0.044016 0.000912 0.019442
|
||
|
14 -0.006382 0.007605 0.000992
|
||
|
15 0.377639 -0.360812 -0.221865
|
||
|
16 -0.034692 0.030435 0.019298
|
||
|
17 -0.176182 0.172082 0.103937
|
||
|
18 -0.005276 -0.001966 0.002609
|
||
|
19 0.003757 -0.005265 -0.002247
|
||
|
20 0.133598 -0.220433 -0.082719
|
||
|
21 -0.045092 -0.097607 -0.061496
|
||
|
22 0.225313 0.511068 0.318029
|
||
|
23 -0.148304 -0.331112 -0.211030
|
||
|
24 -0.009914 -0.013444 -0.019639
|
||
|
25 0.006493 0.002139 0.017027
|
||
|
26 0.088189 0.133111 0.167959
|
||
|
27 0.104754 0.036843 0.121548
|
||
|
28 0.105137 0.031890 0.124102
|
||
|
29 -0.274829 -0.065141 -0.328632
|
||
|
30 0.198604 -0.135396 0.273055
|
||
|
31 0.082873 -0.059817 0.114162
|
||
|
32 0.269836 -0.168246 0.368951
|
||
|
33 -0.012697 -0.007446 0.027638
|
||
|
34 0.024378 0.028115 -0.061088
|
||
|
35 0.084756 0.132597 -0.233769
|
||
|
36 -0.064687 -0.347009 0.302826
|
||
|
37 0.044034 0.248947 -0.216428
|
||
|
38 -0.066458 -0.349307 0.311583
|
||
|
39 0.214416 -0.007581 -0.092336
|
||
|
40 0.549350 -0.024387 -0.235296
|
||
|
41 0.297417 -0.008768 -0.128759
|
||
|
42 0.010692 0.007649 -0.006218
|
||
|
43 -0.005572 0.007430 0.000773
|
||
|
44 -0.220092 -0.081964 0.113637
|
||
|
|
||
|
|
||
|
-----------
|
||
|
IR SPECTRUM
|
||
|
-----------
|
||
|
|
||
|
Mode freq eps Int T**2 TX TY TZ
|
||
|
cm**-1 L/(mol*cm) km/mol a.u.
|
||
|
----------------------------------------------------------------------------
|
||
|
7: 252.24 0.000158 0.80 0.000196 ( 0.006793 -0.012199 0.000883)
|
||
|
8: 557.18 0.003325 16.80 0.001862 (-0.006401 -0.003125 -0.042564)
|
||
|
9: 613.24 0.000202 1.02 0.000103 (-0.003489 -0.005541 0.007726)
|
||
|
10: 803.10 0.002576 13.02 0.001001 (-0.006638 0.004376 -0.030622)
|
||
|
11: 840.54 0.000385 1.95 0.000143 ( 0.003428 0.006004 0.009753)
|
||
|
12: 876.38 0.000735 3.71 0.000262 (-0.002562 -0.004049 -0.015448)
|
||
|
13: 954.58 0.000115 0.58 0.000038 (-0.003609 -0.001996 0.004551)
|
||
|
14: 965.59 0.000130 0.66 0.000042 ( 0.004167 0.004871 -0.000943)
|
||
|
15: 980.31 0.000729 3.68 0.000232 ( 0.009998 0.009993 -0.005676)
|
||
|
16: 1000.25 0.001032 5.21 0.000322 ( 0.004459 0.015939 0.006922)
|
||
|
17: 1030.24 0.000102 0.52 0.000031 ( 0.004598 0.002103 0.002338)
|
||
|
18: 1101.22 0.000134 0.68 0.000038 ( 0.000215 -0.005072 -0.003513)
|
||
|
19: 1125.95 0.001138 5.75 0.000315 ( 0.002735 -0.006389 -0.016346)
|
||
|
20: 1163.25 0.000160 0.81 0.000043 (-0.001528 0.006282 -0.001007)
|
||
|
21: 1191.48 0.000067 0.34 0.000018 (-0.001822 -0.003210 -0.001983)
|
||
|
22: 1205.00 0.001280 6.47 0.000332 ( 0.005350 -0.004225 -0.016884)
|
||
|
23: 1219.58 0.000172 0.87 0.000044 ( 0.001333 0.003743 -0.005303)
|
||
|
24: 1239.15 0.000737 3.72 0.000186 (-0.004600 -0.006588 0.011002)
|
||
|
25: 1296.43 0.000959 4.84 0.000231 (-0.007658 -0.012866 -0.002561)
|
||
|
26: 1307.22 0.000561 2.84 0.000134 (-0.002810 0.001789 -0.011088)
|
||
|
27: 1323.33 0.000079 0.40 0.000019 (-0.001509 0.001715 -0.003663)
|
||
|
28: 1324.02 0.000103 0.52 0.000024 (-0.002056 0.003289 0.003027)
|
||
|
29: 1324.99 0.000328 1.66 0.000077 ( 0.005816 -0.004043 -0.005192)
|
||
|
30: 1483.49 0.000227 1.15 0.000048 ( 0.006418 0.001978 0.001630)
|
||
|
31: 1487.62 0.000999 5.05 0.000210 (-0.003783 -0.004743 0.013146)
|
||
|
32: 1497.58 0.000799 4.04 0.000166 (-0.000907 0.010301 0.007716)
|
||
|
33: 1498.38 0.000940 4.75 0.000196 ( 0.000107 -0.000655 -0.013980)
|
||
|
34: 1516.09 0.000239 1.21 0.000049 (-0.004273 -0.005461 -0.001041)
|
||
|
35: 2971.92 0.001692 8.55 0.000178 (-0.004728 0.011549 0.004682)
|
||
|
36: 2972.55 0.000302 1.52 0.000032 (-0.005163 -0.001834 -0.001281)
|
||
|
37: 2984.88 0.000825 4.17 0.000086 ( 0.007991 0.003960 0.002599)
|
||
|
38: 2986.62 0.003077 15.55 0.000322 ( 0.005703 -0.001857 -0.016899)
|
||
|
39: 2999.16 0.004760 24.05 0.000495 ( 0.005780 0.000320 0.021488)
|
||
|
40: 3000.31 0.002409 12.17 0.000251 (-0.004745 -0.015100 -0.000224)
|
||
|
41: 3005.88 0.034710 175.41 0.003603 (-0.008980 0.004079 0.059213)
|
||
|
42: 3008.88 0.014275 72.14 0.001481 (-0.029057 -0.025187 0.001377)
|
||
|
43: 3009.44 0.025500 128.86 0.002644 ( 0.029874 -0.023499 0.034634)
|
||
|
44: 3012.88 0.002171 10.97 0.000225 (-0.014390 -0.000813 -0.004143)
|
||
|
|
||
|
* The epsilon (eps) is given for a Dirac delta lineshape.
|
||
|
** The dipole moment derivative (T) already includes vibrational overlap.
|
||
|
|
||
|
The first frequency considered to be a vibration is 7
|
||
|
The total number of vibrations considered is 38
|
||
|
|
||
|
|
||
|
--------------------------
|
||
|
THERMOCHEMISTRY AT 298.15K
|
||
|
--------------------------
|
||
|
|
||
|
Temperature ... 298.15 K
|
||
|
Pressure ... 1.00 atm
|
||
|
Total Mass ... 70.13 AMU
|
||
|
|
||
|
Throughout the following assumptions are being made:
|
||
|
(1) The electronic state is orbitally nondegenerate
|
||
|
(2) There are no thermally accessible electronically excited states
|
||
|
(3) Hindered rotations indicated by low frequency modes are not
|
||
|
treated as such but are treated as vibrations and this may
|
||
|
cause some error
|
||
|
(4) All equations used are the standard statistical mechanics
|
||
|
equations for an ideal gas
|
||
|
(5) All vibrations are strictly harmonic
|
||
|
|
||
|
freq. 252.24 E(vib) ... 0.30
|
||
|
freq. 557.18 E(vib) ... 0.12
|
||
|
freq. 613.24 E(vib) ... 0.10
|
||
|
freq. 803.10 E(vib) ... 0.05
|
||
|
freq. 840.54 E(vib) ... 0.04
|
||
|
freq. 876.38 E(vib) ... 0.04
|
||
|
freq. 954.58 E(vib) ... 0.03
|
||
|
freq. 965.59 E(vib) ... 0.03
|
||
|
freq. 980.31 E(vib) ... 0.02
|
||
|
freq. 1000.25 E(vib) ... 0.02
|
||
|
freq. 1030.24 E(vib) ... 0.02
|
||
|
freq. 1101.22 E(vib) ... 0.02
|
||
|
freq. 1125.95 E(vib) ... 0.01
|
||
|
freq. 1163.25 E(vib) ... 0.01
|
||
|
freq. 1191.48 E(vib) ... 0.01
|
||
|
freq. 1205.00 E(vib) ... 0.01
|
||
|
freq. 1219.58 E(vib) ... 0.01
|
||
|
freq. 1239.15 E(vib) ... 0.01
|
||
|
freq. 1296.43 E(vib) ... 0.01
|
||
|
freq. 1307.22 E(vib) ... 0.01
|
||
|
freq. 1323.33 E(vib) ... 0.01
|
||
|
freq. 1324.02 E(vib) ... 0.01
|
||
|
freq. 1324.99 E(vib) ... 0.01
|
||
|
freq. 1483.49 E(vib) ... 0.00
|
||
|
freq. 1487.62 E(vib) ... 0.00
|
||
|
freq. 1497.58 E(vib) ... 0.00
|
||
|
freq. 1498.38 E(vib) ... 0.00
|
||
|
freq. 1516.09 E(vib) ... 0.00
|
||
|
freq. 2971.92 E(vib) ... 0.00
|
||
|
freq. 2972.55 E(vib) ... 0.00
|
||
|
freq. 2984.88 E(vib) ... 0.00
|
||
|
freq. 2986.62 E(vib) ... 0.00
|
||
|
freq. 2999.16 E(vib) ... 0.00
|
||
|
freq. 3000.31 E(vib) ... 0.00
|
||
|
freq. 3005.88 E(vib) ... 0.00
|
||
|
freq. 3008.88 E(vib) ... 0.00
|
||
|
freq. 3009.44 E(vib) ... 0.00
|
||
|
freq. 3012.88 E(vib) ... 0.00
|
||
|
|
||
|
------------
|
||
|
INNER ENERGY
|
||
|
------------
|
||
|
|
||
|
The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
|
||
|
E(el) - is the total energy from the electronic structure calculation
|
||
|
= E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
|
||
|
E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
|
||
|
E(vib) - the the finite temperature correction to E(ZPE) due to population
|
||
|
of excited vibrational states
|
||
|
E(rot) - is the rotational thermal energy
|
||
|
E(trans)- is the translational thermal energy
|
||
|
|
||
|
Summary of contributions to the inner energy U:
|
||
|
Electronic energy ... -15.81431337 Eh
|
||
|
Zero point energy ... 0.13926653 Eh 87.39 kcal/mol
|
||
|
Thermal vibrational correction ... 0.00142864 Eh 0.90 kcal/mol
|
||
|
Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
|
||
|
Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
|
||
|
-----------------------------------------------------------------------
|
||
|
Total thermal energy -15.67078566 Eh
|
||
|
|
||
|
|
||
|
Summary of corrections to the electronic energy:
|
||
|
(perhaps to be used in another calculation)
|
||
|
Total thermal correction 0.00426118 Eh 2.67 kcal/mol
|
||
|
Non-thermal (ZPE) correction 0.13926653 Eh 87.39 kcal/mol
|
||
|
-----------------------------------------------------------------------
|
||
|
Total correction 0.14352771 Eh 90.06 kcal/mol
|
||
|
|
||
|
|
||
|
--------
|
||
|
ENTHALPY
|
||
|
--------
|
||
|
|
||
|
The enthalpy is H = U + kB*T
|
||
|
kB is Boltzmann's constant
|
||
|
Total free energy ... -15.67078566 Eh
|
||
|
Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
|
||
|
-----------------------------------------------------------------------
|
||
|
Total Enthalpy ... -15.66984145 Eh
|
||
|
|
||
|
|
||
|
Note: Only C1 symmetry has been detected, increase convergence thresholds
|
||
|
if your molecule has a higher symmetry. Symmetry factor of 1.0 is
|
||
|
used for the rotational entropy correction.
|
||
|
|
||
|
|
||
|
Note: Rotational entropy computed according to Herzberg
|
||
|
Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
|
||
|
Point Group: C1, Symmetry Number: 1
|
||
|
Rotational constants in cm-1: 0.219384 0.219301 0.127017
|
||
|
|
||
|
Vibrational entropy computed according to the QRRHO of S. Grimme
|
||
|
Chem.Eur.J. 2012 18 9955
|
||
|
|
||
|
|
||
|
-------
|
||
|
ENTROPY
|
||
|
-------
|
||
|
|
||
|
The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
|
||
|
S(el) - electronic entropy
|
||
|
S(vib) - vibrational entropy
|
||
|
S(rot) - rotational entropy
|
||
|
S(trans)- translational entropy
|
||
|
The entropies will be listed as multiplied by the temperature to get
|
||
|
units of energy
|
||
|
|
||
|
Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
|
||
|
Vibrational entropy ... 0.00200620 Eh 1.26 kcal/mol
|
||
|
Rotational entropy ... 0.01191737 Eh 7.48 kcal/mol
|
||
|
Translational entropy ... 0.01836882 Eh 11.53 kcal/mol
|
||
|
-----------------------------------------------------------------------
|
||
|
Final entropy term ... 0.03229240 Eh 20.26 kcal/mol
|
||
|
|
||
|
In case the symmetry of your molecule has not been determined correctly
|
||
|
or in case you have a reason to use a different symmetry number we print
|
||
|
out the resulting rotational entropy values for sn=1,12 :
|
||
|
--------------------------------------------------------
|
||
|
| sn= 1 | S(rot)= 0.01191737 Eh 7.48 kcal/mol|
|
||
|
| sn= 2 | S(rot)= 0.01126292 Eh 7.07 kcal/mol|
|
||
|
| sn= 3 | S(rot)= 0.01088009 Eh 6.83 kcal/mol|
|
||
|
| sn= 4 | S(rot)= 0.01060846 Eh 6.66 kcal/mol|
|
||
|
| sn= 5 | S(rot)= 0.01039777 Eh 6.52 kcal/mol|
|
||
|
| sn= 6 | S(rot)= 0.01022563 Eh 6.42 kcal/mol|
|
||
|
| sn= 7 | S(rot)= 0.01008008 Eh 6.33 kcal/mol|
|
||
|
| sn= 8 | S(rot)= 0.00995401 Eh 6.25 kcal/mol|
|
||
|
| sn= 9 | S(rot)= 0.00984280 Eh 6.18 kcal/mol|
|
||
|
| sn=10 | S(rot)= 0.00974332 Eh 6.11 kcal/mol|
|
||
|
| sn=11 | S(rot)= 0.00965333 Eh 6.06 kcal/mol|
|
||
|
| sn=12 | S(rot)= 0.00957117 Eh 6.01 kcal/mol|
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
-------------------
|
||
|
GIBBS FREE ENERGY
|
||
|
-------------------
|
||
|
|
||
|
The Gibbs free energy is G = H - T*S
|
||
|
|
||
|
Total enthalpy ... -15.66984145 Eh
|
||
|
Total entropy correction ... -0.03229240 Eh -20.26 kcal/mol
|
||
|
-----------------------------------------------------------------------
|
||
|
Final Gibbs free energy ... -15.70213385 Eh
|
||
|
|
||
|
For completeness - the Gibbs free energy minus the electronic energy
|
||
|
G-E(el) ... 0.11217952 Eh 70.39 kcal/mol
|
||
|
|
||
|
|
||
|
|
||
|
Timings for individual modules:
|
||
|
|
||
|
Sum of individual times ... 152.038 sec (= 2.534 min)
|
||
|
Numerical frequency calculation ... 151.959 sec (= 2.533 min) 99.9 %
|
||
|
XTB module ... 0.079 sec (= 0.001 min) 0.1 %
|
||
|
****ORCA TERMINATED NORMALLY****
|
||
|
TOTAL RUN TIME: 0 days 0 hours 2 minutes 32 seconds 57 msec
|