7534 lines
379 KiB
Plaintext
7534 lines
379 KiB
Plaintext
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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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# #
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# Frank Neese #
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# #
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# Directorship, Architecture, Infrastructure #
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# SHARK, DRIVERS #
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# Core code/Algorithms in most modules #
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# #
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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 6.1.0 - RELEASE -
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(GIT: $679e74b$)
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($2025-06-10 18:02:51 +0200$)
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With contributions from (in alphabetic order):
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[Max-Planck-Institut fuer Kohlenforschung]
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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 : All parallelization in ORCA, NUMFREQ, NUMCALC
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
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Dmytro Bykov : pre 5.0 version of the SCF Hessian
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Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
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Pauline Colinet : FMM embedding
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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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Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
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Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
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Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
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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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Ingolf Harden : AUTO-CI MPn and infrastructure
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Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
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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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Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
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Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
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Axel Koslowski : Symmetry handling
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Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
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Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
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Spencer Leger : CASSCF response
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Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
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Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
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Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
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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 : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
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Petra Pikulova : Analytic Raman intensities
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
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Shashank Vittal Rao : ES-AILFT, MagRelax
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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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Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
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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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Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
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Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
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Bernardo de Souza : ESD, SOC TD-DFT
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Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
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Van Anh Tran : RI-MP2 g-tensors
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Willem Van den Heuvel : Paramagnetic NMR
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Zikuan Wang : NOTCH, Electric field optimization
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Frank Wennmohs : Technical directorship and infrastructure
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Hang Xu : AUTO-CI-Response properties
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[FACCTs GmbH]
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Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
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Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
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APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
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DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
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MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
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Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
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[Other institutions]
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V. Asgeirsson : NEB
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Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
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Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
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Martin Brehm : Molecular dynamics
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Ronald Cardenas : ETS/NOCV
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Martina Colucci : COVALED
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Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
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Marvin Friede : D4 for Fr, Ra, Ac-Lr
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Lars Goerigk : TD-DFT with DH, B97 family of functionals
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Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
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Waldemar Hujo : DFT-NL
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H. Jonsson : NEB
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Holger Kruse : gCP
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Marcel Mueller : wB97X-3c, vDZP basis set
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Hagen Neugebauer : wr2SCAN, Native XTB
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Gianluca Regni : ADLD/ADEX
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Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
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Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
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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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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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Frank Weinhold : gennbo (NPA and NBO analysis)
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Simon Mueller : openCOSMO-RS
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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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: 7.0.0
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For citations please refer to: https://libxc.gitlab.io
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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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
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Core in use : SapphireRapids
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Copyright (c) 2011-2014, The OpenBLAS Project
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***********************************
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* Starting time: Thu Jul 16 12:01:42 2026
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* Host name: algochem-pc1
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* Process ID: 24340
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* Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid
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***********************************
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***************************************
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The coordinates will be read from file: orca.xyz
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***************************************
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Your calculation utilizes the atom-pairwise dispersion correction
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based on EEQ partial charges (D4)
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Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: def2-SVP
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F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
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----- AuxJ basis set information -----
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Your calculation utilizes the auxiliary basis: def2/J
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H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
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Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
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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: Geometry Optimization
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===> : Switching off AutoStart
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For restart on a previous wavefunction, please use MOREAD
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca.inp
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| 1> !PBE D4 DEF2-SVP OPT
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| 2>
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| 3> %PAL NPROCS 10 END
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| 4>
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| 5> * xyzfile 0 1 orca.xyz
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| 6>
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| 7> ****END OF INPUT****
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================================================================================
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*****************************
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* Geometry Optimization Run *
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*****************************
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Geometry optimization settings:
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Update method Update .... BFGS
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Choice of coordinates CoordSys .... (2022) Redundant Internals
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Initial Hessian InHess .... Almloef's Model
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Max. no of cycles MaxIter .... 60
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Convergence Tolerances:
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Energy Change TolE .... 5.0000e-06 Eh
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Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
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RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
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Max. Displacement TolMAXD .... 4.0000e-03 bohr
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RMS Displacement TolRMSD .... 2.0000e-03 bohr
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Strict Convergence .... False
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------------------------------------------------------------------------------
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ORCA OPTIMIZATION COORDINATE SETUP
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------------------------------------------------------------------------------
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The optimization will be done in redundant internal coordinates (2022)
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Making redundant internal coordinates ... (2022 redundants) done
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Evaluating the initial hessian ... (Almloef) done
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Evaluating the coordinates ... done
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Calculating the B-matrix .... done
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Calculating the G-matrix .... done
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The number of degrees of freedom .... 89
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-----------------------------------------------------------------
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Redundant Internal Coordinates
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-----------------------------------------------------------------
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Definition Initial Value Approx d2E/dq
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-----------------------------------------------------------------
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1. B(C 1,O 0) 1.3882 0.563348
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2. B(C 2,C 1) 1.4666 0.471499
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3. B(C 3,C 2) 1.3137 0.826867
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4. B(C 4,C 3) 1.4356 0.528367
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5. B(C 5,C 4) 1.3770 0.655393
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6. B(C 6,C 5) 1.3820 0.643420
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7. B(C 7,C 6) 1.3785 0.651792
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8. B(C 8,C 7) 1.3879 0.629600
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9. B(O 9,C 8) 1.3995 0.540345
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10. B(C 10,C 8) 1.3809 0.645989
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11. B(C 10,C 4) 1.3810 0.645902
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12. B(O 11,C 1) 1.2621 0.895213
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13. B(H 12,O 0) 1.0294 0.402959
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14. B(H 13,C 2) 1.0578 0.405328
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15. B(H 14,C 3) 1.0936 0.355354
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16. B(H 15,C 5) 1.0658 0.393529
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17. B(H 16,C 6) 1.0905 0.359444
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18. B(H 17,C 7) 1.0798 0.373870
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19. B(H 18,O 9) 1.0017 0.446170
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20. B(H 19,C 10) 1.0767 0.378173
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21. A(C 1,O 0,H 12) 119.9970 0.348663
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22. A(C 2,C 1,O 11) 120.2043 0.438549
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23. A(O 0,C 1,O 11) 117.1438 0.449923
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24. A(O 0,C 1,C 2) 122.6519 0.403761
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25. A(C 3,C 2,H 13) 121.0574 0.378325
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26. A(C 1,C 2,H 13) 118.4487 0.343783
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27. A(C 1,C 2,C 3) 120.4938 0.435171
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28. A(C 2,C 3,C 4) 124.3425 0.444209
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29. A(C 2,C 3,H 14) 116.0376 0.369836
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30. A(C 4,C 3,H 14) 119.6200 0.342764
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31. A(C 5,C 4,C 10) 116.7379 0.441681
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32. A(C 3,C 4,C 10) 120.6343 0.424896
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33. A(C 3,C 4,C 5) 122.6277 0.426007
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34. A(C 4,C 5,C 6) 120.4337 0.441374
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35. A(C 6,C 5,H 15) 117.2302 0.360534
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36. A(C 4,C 5,H 15) 122.3361 0.361670
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37. A(C 7,C 6,H 16) 117.1667 0.355803
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38. A(C 5,C 6,C 7) 122.9780 0.440935
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39. A(C 5,C 6,H 16) 119.8552 0.355023
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40. A(C 6,C 7,C 8) 116.7199 0.439210
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41. A(C 8,C 7,H 17) 120.0256 0.356087
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42. A(C 6,C 7,H 17) 123.2546 0.358190
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43. A(O 9,C 8,C 10) 120.4840 0.423837
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44. A(C 7,C 8,C 10) 120.0115 0.438501
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45. A(C 7,C 8,O 9) 119.5045 0.421895
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46. A(C 8,O 9,H 18) 119.1882 0.352224
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47. A(C 8,C 10,H 19) 118.8608 0.358342
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48. A(C 4,C 10,H 19) 118.0203 0.358334
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49. A(C 4,C 10,C 8) 123.1189 0.440529
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50. D(O 11,C 1,O 0,H 12) -39.3940 0.023007
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51. D(C 2,C 1,O 0,H 12) 140.6059 0.023007
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52. D(H 13,C 2,C 1,O 0) 0.0020 0.015137
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53. D(C 3,C 2,C 1,O 0) -179.9985 0.015137
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54. D(C 3,C 2,C 1,O 11) 0.0014 0.015137
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55. D(H 13,C 2,C 1,O 11) -179.9981 0.015137
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56. D(C 4,C 3,C 2,C 1) 179.9996 0.049767
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57. D(H 14,C 3,C 2,C 1) -0.0007 0.049767
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58. D(H 14,C 3,C 2,H 13) 179.9988 0.049767
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59. D(C 4,C 3,C 2,H 13) -0.0009 0.049767
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60. D(C 10,C 4,C 3,H 14) 0.0067 0.019053
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61. D(C 5,C 4,C 3,H 14) -179.9954 0.019053
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62. D(C 5,C 4,C 3,C 2) 0.0042 0.019053
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63. D(C 10,C 4,C 3,C 2) -179.9936 0.019053
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64. D(C 6,C 5,C 4,C 3) -179.9982 0.029943
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65. D(H 15,C 5,C 4,C 10) -179.9993 0.029943
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66. D(H 15,C 5,C 4,C 3) 0.0027 0.029943
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67. D(C 6,C 5,C 4,C 10) -0.0002 0.029943
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68. D(H 16,C 6,C 5,H 15) 0.0000 0.028784
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69. D(H 16,C 6,C 5,C 4) -179.9991 0.028784
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70. D(C 7,C 6,C 5,H 15) 179.9993 0.028784
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71. D(C 7,C 6,C 5,C 4) 0.0001 0.028784
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72. D(H 17,C 7,C 6,H 16) -0.0007 0.029591
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73. D(H 17,C 7,C 6,C 5) -180.0000 0.029591
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74. D(C 8,C 7,C 6,H 16) 179.9992 0.029591
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75. D(C 8,C 7,C 6,C 5) -0.0001 0.029591
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76. D(C 10,C 8,C 7,H 17) 179.9999 0.027482
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77. D(C 10,C 8,C 7,C 6) 0.0000 0.027482
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78. D(O 9,C 8,C 7,H 17) -0.0005 0.027482
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79. D(O 9,C 8,C 7,C 6) 179.9996 0.027482
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80. D(H 18,O 9,C 8,C 7) 145.3080 0.021084
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81. D(H 18,O 9,C 8,C 10) -34.6924 0.021084
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82. D(H 19,C 10,C 8,O 9) 0.0002 0.029030
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83. D(C 4,C 10,C 8,O 9) -179.9997 0.029030
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84. D(C 4,C 10,C 8,C 7) -0.0001 0.029030
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85. D(H 19,C 10,C 4,C 5) -179.9998 0.029022
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86. D(H 19,C 10,C 4,C 3) -0.0018 0.029022
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87. D(H 19,C 10,C 8,C 7) 179.9998 0.029030
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88. D(C 8,C 10,C 4,C 5) 0.0002 0.029022
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89. D(C 8,C 10,C 4,C 3) 179.9982 0.029022
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-----------------------------------------------------------------
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Number of atoms .... 20
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Number of degrees of freedom .... 89
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*************************************************************
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* GEOMETRY OPTIMIZATION CYCLE 1 *
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*************************************************************
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---------------------------------
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CARTESIAN COORDINATES (ANGSTROEM)
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---------------------------------
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O 4.657393 0.325536 -0.194553
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C 3.494819 -0.425194 -0.085583
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C 2.158120 0.177736 -0.112287
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C 1.085688 -0.573518 -0.005647
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C -0.259378 -0.071939 -0.021609
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C -0.550790 1.267451 -0.152769
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C -1.863102 1.700671 -0.162478
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C -2.936865 0.844283 -0.044770
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C -2.646255 -0.506397 0.087585
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O -3.692525 -1.427646 0.211293
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C -1.332802 -0.932661 0.096541
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O 3.625605 -1.674165 0.040400
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H 5.479513 0.087037 0.377180
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H 2.080776 1.227281 -0.219057
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H 1.260746 -1.647742 0.101044
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H 0.208384 2.009191 -0.250142
|
|
H -2.083117 2.763627 -0.266885
|
|
H -3.963814 1.177842 -0.051802
|
|
H -3.593853 -2.336711 -0.197593
|
|
H -1.128544 -1.984681 0.200226
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.801197 0.615174 -0.367652
|
|
1 C 6.0000 0 12.011 6.604251 -0.803500 -0.161728
|
|
2 C 6.0000 0 12.011 4.078256 0.335872 -0.212192
|
|
3 C 6.0000 0 12.011 2.051653 -1.083792 -0.010671
|
|
4 C 6.0000 0 12.011 -0.490153 -0.135945 -0.040835
|
|
5 C 6.0000 0 12.011 -1.040842 2.395135 -0.288692
|
|
6 C 6.0000 0 12.011 -3.520753 3.213802 -0.307039
|
|
7 C 6.0000 0 12.011 -5.549871 1.595464 -0.084603
|
|
8 C 6.0000 0 12.011 -5.000697 -0.956952 0.165512
|
|
9 O 8.0000 0 15.999 -6.977861 -2.697860 0.399286
|
|
10 C 6.0000 0 12.011 -2.518631 -1.762474 0.182436
|
|
11 O 8.0000 0 15.999 6.851401 -3.163713 0.076345
|
|
12 H 1.0000 0 1.008 10.354779 0.164476 0.712767
|
|
13 H 1.0000 0 1.008 3.932097 2.319225 -0.413958
|
|
14 H 1.0000 0 1.008 2.382465 -3.113781 0.190945
|
|
15 H 1.0000 0 1.008 0.393789 3.796821 -0.472700
|
|
16 H 1.0000 0 1.008 -3.936521 5.222498 -0.504340
|
|
17 H 1.0000 0 1.008 -7.490523 2.225799 -0.097892
|
|
18 H 1.0000 0 1.008 -6.791398 -4.415744 -0.373397
|
|
19 H 1.0000 0 1.008 -2.132639 -3.750504 0.378372
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.388181652118 0.00000000 0.00000000
|
|
C 2 1 0 1.466629436878 122.65194594 0.00000000
|
|
C 3 2 1 1.313721833852 120.49383788 180.00151647
|
|
C 4 3 2 1.435631854983 124.34246627 179.99961715
|
|
C 5 4 3 1.376985646782 122.62772695 0.00000000
|
|
C 6 5 4 1.382004565269 120.43368979 180.00184596
|
|
C 7 6 5 1.378485603834 122.97803790 0.00000000
|
|
C 8 7 6 1.387915156097 116.71986496 0.00000000
|
|
O 9 8 7 1.399530029033 119.50446261 179.99963568
|
|
C 9 8 7 1.380919979883 120.01154121 0.00000000
|
|
O 2 1 3 1.262103503254 117.14380143 180.00008026
|
|
H 1 2 3 1.029388989008 119.99702694 140.60593035
|
|
H 3 2 1 1.057793285222 118.44871326 0.00000000
|
|
H 4 3 2 1.093611208346 116.03756904 0.00000000
|
|
H 6 5 4 1.065835302007 122.33609392 0.00000000
|
|
H 7 6 5 1.090496620724 119.85524440 180.00088045
|
|
H 8 7 6 1.079784841580 123.25457269 180.00003238
|
|
H 10 9 8 1.001660171318 119.18817520 145.30797082
|
|
H 11 9 8 1.076669861280 118.86075831 179.99983544
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.623283146637 0.00000000 0.00000000
|
|
C 2 1 0 2.771527975647 122.65194594 0.00000000
|
|
C 3 2 1 2.482574482133 120.49383788 180.00151647
|
|
C 4 3 2 2.712951035051 124.34246627 179.99961715
|
|
C 5 4 3 2.602125762759 122.62772695 0.00000000
|
|
C 6 5 4 2.611610144188 120.43368979 180.00184596
|
|
C 7 6 5 2.604960270799 122.97803790 0.00000000
|
|
C 8 7 6 2.622779542143 116.71986496 0.00000000
|
|
O 9 8 7 2.644728471071 119.50446261 179.99963568
|
|
C 9 8 7 2.609560574840 120.01154121 0.00000000
|
|
O 2 1 3 2.385029973813 117.14380143 180.00008026
|
|
H 1 2 3 1.945263274498 119.99702694 140.60593035
|
|
H 3 2 1 1.998939615371 118.44871326 0.00000000
|
|
H 4 3 2 2.066625680762 116.03756904 0.00000000
|
|
H 6 5 4 2.014136824659 122.33609392 0.00000000
|
|
H 7 6 5 2.060739963135 119.85524440 180.00088045
|
|
H 8 7 6 2.040497634146 123.25457269 180.00003238
|
|
H 10 9 8 1.892863403048 119.18817520 145.30797082
|
|
H 11 9 8 2.034611174466 118.86075831 179.99983544
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10C basis set group => 2
|
|
Atom 11O basis set group => 1
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
Atom 17H basis set group => 3
|
|
Atom 18H basis set group => 3
|
|
Atom 19H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10C basis set group => 2
|
|
Atom 11O basis set group => 1
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
Atom 17H basis set group => 3
|
|
Atom 18H basis set group => 3
|
|
Atom 19H basis set group => 3
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3850
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9908
|
|
la=0 lb=0: 1151 shell pairs
|
|
la=1 lb=0: 1400 shell pairs
|
|
la=1 lb=1: 451 shell pairs
|
|
la=2 lb=0: 488 shell pairs
|
|
la=2 lb=1: 304 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.30
|
|
MB left = 4087.70
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 619.992284284092 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.322e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.002 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 97974
|
|
Total number of batches ... 1542
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4899
|
|
Grids setup in 0.5 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 25.7 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... PBE
|
|
PBE kappa parameter XKappa .... 0.804000
|
|
PBE mue parameter XMuePBE .... 0.219520
|
|
Correlation Functional Correlation .... PBE
|
|
PBE beta parameter CBetaPBE .... 0.066725
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 6.400000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 676
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 86
|
|
Basis Dimension Dim .... 208
|
|
Nuclear Repulsion ENuc .... 619.9922842841 Eh
|
|
|
|
Convergence Acceleration:
|
|
AO-DIIS CNVDIIS .... on
|
|
Start iteration DIISMaxIt .... 12
|
|
Startup error DIISStart .... 0.200000
|
|
# of expansion vecs DIISMaxEq .... 5
|
|
Bias factor DIISBfac .... 1.050
|
|
Max. coefficient DIISMaxC .... 10.000
|
|
MO-DIIS CNVKDIIS .... off
|
|
Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|
Auto Start mean grad. ratio tolernc. .... 1.125000
|
|
Auto Start start iteration .... 50
|
|
Auto Start num. interpolation iter. .... 10
|
|
Max. Number of Micro iterations .... 24
|
|
Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|
Number of Davidson start vectors .... 2
|
|
Converg. threshold (grad. norm) .... 1.000e-05
|
|
Grad. Scal. Fac. for Micro threshold .... 0.100
|
|
Minimum threshold for Micro iter. .... 1.000e-02
|
|
NR start threshold (gradient norm) .... 1.000e-04
|
|
Initial trust radius .... 0.400
|
|
Minimum AH scaling param. (alpha) .... 1.000
|
|
Maximum AH scaling param. (alpha) .... 1000.000
|
|
Quad. conv. algorithm .... NR
|
|
White noise on init. David. guess .... on
|
|
Maximum white noise .... 0.010
|
|
Pseudo random numbers .... off
|
|
Inactive MOs .... canonical
|
|
Orbital update algorithm .... Taylor
|
|
Preconditioner .... Diag
|
|
Full preconditioner red. dimension .... 250
|
|
SOSCF CNVSOSCF .... on
|
|
Start iteration SOSCFMaxIt .... 150
|
|
Startup grad/error SOSCFStart .... 0.003300
|
|
Hessian update SOSCFHessUp .... L-BFGS
|
|
Autom. constraints SOSCFAutoConstrain .... off
|
|
Level Shifting CNVShift .... on
|
|
Level shift para. LevelShift .... 0.2500
|
|
Turn off err/grad. ShiftErr .... 0.0010
|
|
Zerner damping CNVZerner .... off
|
|
Static damping CNVDamp .... on
|
|
Fraction old density DampFac .... 0.7000
|
|
Max. Damping (<1) DampMax .... 0.9800
|
|
Min. Damping (>=0) DampMin .... 0.0000
|
|
Turn off err/grad. DampErr .... 0.1000
|
|
|
|
SCF Procedure:
|
|
Maximum # iterations MaxIter .... 125
|
|
SCF integral mode SCFMode .... Direct
|
|
Integral package .... SHARK and LIBINT hybrid scheme
|
|
Reset frequency DirectResetFreq .... 20
|
|
Integral Threshold Thresh .... 2.500e-11 Eh
|
|
Primitive CutOff TCut .... 2.500e-12 Eh
|
|
|
|
Convergence Tolerance:
|
|
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|
Convergence forced ConvForced .... 0
|
|
Energy Change TolE .... 1.000e-08 Eh
|
|
1-El. energy change .... 1.000e-05 Eh
|
|
Orbital Gradient TolG .... 1.000e-05
|
|
Orbital Rotation angle TolX .... 1.000e-05
|
|
DIIS Error TolErr .... 5.000e-07
|
|
|
|
------------------------------
|
|
INITIAL GUESS: MODEL POTENTIAL
|
|
------------------------------
|
|
Loading Hartree-Fock densities ... done
|
|
Calculating cut-offs ... done
|
|
Initializing the effective Hamiltonian ... done
|
|
Setting up the integral package (SHARK) ... done
|
|
Starting the Coulomb interaction ... done ( 0.0 sec)
|
|
Making the grid ... done ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.0 sec)
|
|
promolecular density results
|
|
# of electrons = 85.999118964
|
|
EX = -72.838682555
|
|
EC = -2.873984288
|
|
EX+EC = -75.712666843
|
|
Transforming the Hamiltonian ... done ( 0.0 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.2 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.6 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.2 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -572.0270371100131115 0.00e+00 1.39e-02 1.64e-01 2.62e-01 0.700 0.2
|
|
Warning: op=0 Small HOMO/LUMO gap ( 0.090) - skipping pre-diagonalization
|
|
Will do a full diagonalization
|
|
2 -572.1773467154811215 -1.50e-01 7.69e-03 6.82e-02 8.17e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -572.2262202102889432 -4.89e-02 2.91e-03 1.64e-02 2.52e-02 0.700 0.1
|
|
4 -572.2568908917600083 -3.07e-02 4.72e-03 3.09e-02 1.25e-02 0.000 0.2
|
|
5 -572.3263263258455709 -6.94e-02 1.23e-03 7.98e-03 7.31e-03 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -572.3268646213124384 -5.38e-04 4.92e-04 2.73e-03 2.24e-03 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -572.3269060126850718 -4.14e-05 4.69e-04 5.04e-03 6.61e-04 0.1
|
|
8 -572.3268481284975451 5.79e-05 3.16e-04 4.29e-03 2.01e-03 0.1
|
|
9 -572.3269171240177684 -6.90e-05 1.53e-04 1.38e-03 1.43e-04 0.1
|
|
10 -572.3269121145641520 5.01e-06 9.85e-05 8.90e-04 3.66e-04 0.1
|
|
11 -572.3269183782844038 -6.26e-06 4.22e-05 3.97e-04 6.89e-05 0.1
|
|
12 -572.3269180780777106 3.00e-07 2.62e-05 2.45e-04 1.12e-04 0.1
|
|
13 -572.3269184857782648 -4.08e-07 1.30e-05 8.49e-05 1.97e-05 0.2
|
|
14 -572.3269184593649470 2.64e-08 8.02e-06 5.00e-05 2.35e-05 0.1
|
|
15 -572.3269184991428347 -3.98e-08 4.51e-06 4.01e-05 5.73e-06 0.1
|
|
16 -572.3269184915963024 7.55e-09 3.07e-06 3.01e-05 1.19e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 16 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.32691849697915 Eh -15573.80721 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 619.99228428409185 Eh 16870.84775 eV
|
|
Electronic Energy : -1192.31920278107100 Eh -32444.65496 eV
|
|
One Electron Energy: -2008.89588394110524 Eh -54664.83611 eV
|
|
Two Electron Energy: 816.57668116003435 Eh 22220.18115 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.74588092108797 Eh -31014.06214 eV
|
|
Kinetic Energy : 567.41896242410894 Eh 15440.25493 eV
|
|
Virial Ratio : 2.00864961588859
|
|
|
|
DFT components:
|
|
N(Alpha) : 42.999979828416 electrons
|
|
N(Beta) : 42.999979828416 electrons
|
|
N(Total) : 85.999959656832 electrons
|
|
E(X) : -73.944875080994 Eh
|
|
E(C) : -2.897627146662 Eh
|
|
E(XC) : -76.842502227656 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -7.5465e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.0114e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 3.0746e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.2353e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.1927e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.8559e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.787810 -511.2423
|
|
1 2.0000 -18.785635 -511.1831
|
|
2 2.0000 -18.728613 -509.6315
|
|
3 2.0000 -10.014726 -272.5146
|
|
4 2.0000 -9.964068 -271.1361
|
|
5 2.0000 -9.915920 -269.8259
|
|
6 2.0000 -9.914244 -269.7803
|
|
7 2.0000 -9.907997 -269.6103
|
|
8 2.0000 -9.907915 -269.6081
|
|
9 2.0000 -9.905484 -269.5419
|
|
10 2.0000 -9.903415 -269.4856
|
|
11 2.0000 -9.900046 -269.3939
|
|
12 2.0000 -0.961762 -26.1709
|
|
13 2.0000 -0.940360 -25.5885
|
|
14 2.0000 -0.876301 -23.8454
|
|
15 2.0000 -0.796498 -21.6738
|
|
16 2.0000 -0.738504 -20.0957
|
|
17 2.0000 -0.684144 -18.6165
|
|
18 2.0000 -0.673845 -18.3362
|
|
19 2.0000 -0.603084 -16.4108
|
|
20 2.0000 -0.569103 -15.4861
|
|
21 2.0000 -0.552269 -15.0280
|
|
22 2.0000 -0.519500 -14.1363
|
|
23 2.0000 -0.480922 -13.0866
|
|
24 2.0000 -0.478933 -13.0324
|
|
25 2.0000 -0.447418 -12.1749
|
|
26 2.0000 -0.425804 -11.5867
|
|
27 2.0000 -0.401628 -10.9289
|
|
28 2.0000 -0.392306 -10.6752
|
|
29 2.0000 -0.385779 -10.4976
|
|
30 2.0000 -0.377758 -10.2793
|
|
31 2.0000 -0.371996 -10.1225
|
|
32 2.0000 -0.348666 -9.4877
|
|
33 2.0000 -0.342576 -9.3220
|
|
34 2.0000 -0.325188 -8.8488
|
|
35 2.0000 -0.314619 -8.5612
|
|
36 2.0000 -0.303732 -8.2650
|
|
37 2.0000 -0.287843 -7.8326
|
|
38 2.0000 -0.274427 -7.4675
|
|
39 2.0000 -0.256330 -6.9751
|
|
40 2.0000 -0.226098 -6.1524
|
|
41 2.0000 -0.209412 -5.6984
|
|
42 2.0000 -0.208140 -5.6638
|
|
43 0.0000 -0.103159 -2.8071
|
|
44 0.0000 -0.040074 -1.0905
|
|
45 0.0000 -0.022968 -0.6250
|
|
46 0.0000 0.010990 0.2991
|
|
47 0.0000 0.015697 0.4271
|
|
48 0.0000 0.042537 1.1575
|
|
49 0.0000 0.049930 1.3587
|
|
50 0.0000 0.055668 1.5148
|
|
51 0.0000 0.085061 2.3146
|
|
52 0.0000 0.111941 3.0461
|
|
53 0.0000 0.123848 3.3701
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 O : -0.233100
|
|
1 C : 0.156822
|
|
2 C : -0.027198
|
|
3 C : 0.036846
|
|
4 C : 0.115780
|
|
5 C : -0.005232
|
|
6 C : 0.015269
|
|
7 C : -0.010352
|
|
8 C : 0.192241
|
|
9 O : -0.248117
|
|
10 C : -0.072467
|
|
11 O : -0.229687
|
|
12 H : 0.221094
|
|
13 H : -0.012083
|
|
14 H : 0.007796
|
|
15 H : -0.035387
|
|
16 H : -0.008201
|
|
17 H : -0.017699
|
|
18 H : 0.200111
|
|
19 H : -0.046437
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 O s : 3.700764 s : 3.700764
|
|
pz : 1.629223 p : 4.522719
|
|
px : 1.190434
|
|
py : 1.703062
|
|
dz2 : 0.001211 d : 0.009617
|
|
dxz : 0.002375
|
|
dyz : 0.001587
|
|
dx2y2 : 0.001289
|
|
dxy : 0.003155
|
|
|
|
1 C s : 3.037025 s : 3.037025
|
|
pz : 0.875181 p : 2.691970
|
|
px : 0.909480
|
|
py : 0.907309
|
|
dz2 : 0.006827 d : 0.114183
|
|
dxz : 0.011313
|
|
dyz : 0.019030
|
|
dx2y2 : 0.030335
|
|
dxy : 0.046677
|
|
|
|
2 C s : 3.198212 s : 3.198212
|
|
pz : 1.030375 p : 2.798523
|
|
px : 0.901623
|
|
py : 0.866525
|
|
dz2 : 0.002293 d : 0.030462
|
|
dxz : 0.004395
|
|
dyz : 0.002497
|
|
dx2y2 : 0.012753
|
|
dxy : 0.008524
|
|
|
|
3 C s : 3.252721 s : 3.252721
|
|
pz : 0.894245 p : 2.675493
|
|
px : 0.904741
|
|
py : 0.876507
|
|
dz2 : 0.002205 d : 0.034940
|
|
dxz : 0.007848
|
|
dyz : 0.002501
|
|
dx2y2 : 0.012251
|
|
dxy : 0.010134
|
|
|
|
4 C s : 3.010443 s : 3.010443
|
|
pz : 0.983252 p : 2.829814
|
|
px : 0.905345
|
|
py : 0.941217
|
|
dz2 : 0.002976 d : 0.043963
|
|
dxz : 0.006564
|
|
dyz : 0.007303
|
|
dx2y2 : 0.013178
|
|
dxy : 0.013942
|
|
|
|
5 C s : 3.217725 s : 3.217725
|
|
pz : 1.001500 p : 2.754095
|
|
px : 0.851857
|
|
py : 0.900737
|
|
dz2 : 0.002322 d : 0.033413
|
|
dxz : 0.004176
|
|
dyz : 0.004585
|
|
dx2y2 : 0.009782
|
|
dxy : 0.012548
|
|
|
|
6 C s : 3.152364 s : 3.152364
|
|
pz : 0.978606 p : 2.797796
|
|
px : 0.953014
|
|
py : 0.866176
|
|
dz2 : 0.002276 d : 0.034571
|
|
dxz : 0.007370
|
|
dyz : 0.002451
|
|
dx2y2 : 0.012004
|
|
dxy : 0.010470
|
|
|
|
7 C s : 3.261132 s : 3.261132
|
|
pz : 1.006078 p : 2.717593
|
|
px : 0.749769
|
|
py : 0.961746
|
|
dz2 : 0.002396 d : 0.031627
|
|
dxz : 0.003137
|
|
dyz : 0.005599
|
|
dx2y2 : 0.012082
|
|
dxy : 0.008413
|
|
|
|
8 C s : 2.947218 s : 2.947218
|
|
pz : 0.985180 p : 2.790355
|
|
px : 0.875620
|
|
py : 0.929554
|
|
dz2 : 0.004906 d : 0.070186
|
|
dxz : 0.011087
|
|
dyz : 0.010585
|
|
dx2y2 : 0.020538
|
|
dxy : 0.023071
|
|
|
|
9 O s : 3.700937 s : 3.700937
|
|
pz : 1.730927 p : 4.536354
|
|
px : 1.593418
|
|
py : 1.212009
|
|
dz2 : 0.001356 d : 0.010826
|
|
dxz : 0.001971
|
|
dyz : 0.002006
|
|
dx2y2 : 0.002704
|
|
dxy : 0.002790
|
|
|
|
10 C s : 3.313255 s : 3.313255
|
|
pz : 1.033050 p : 2.727810
|
|
px : 0.927087
|
|
py : 0.767672
|
|
dz2 : 0.002448 d : 0.031402
|
|
dxz : 0.006532
|
|
dyz : 0.002276
|
|
dx2y2 : 0.011589
|
|
dxy : 0.008556
|
|
|
|
11 O s : 3.770875 s : 3.770875
|
|
pz : 1.382290 p : 4.443797
|
|
px : 1.751487
|
|
py : 1.310020
|
|
dz2 : 0.001744 d : 0.015014
|
|
dxz : 0.000127
|
|
dyz : 0.004629
|
|
dx2y2 : 0.005173
|
|
dxy : 0.003341
|
|
|
|
12 H s : 0.719413 s : 0.719413
|
|
pz : 0.020025 p : 0.059493
|
|
px : 0.025516
|
|
py : 0.013952
|
|
|
|
13 H s : 0.987022 s : 0.987022
|
|
pz : 0.005477 p : 0.025061
|
|
px : 0.004391
|
|
py : 0.015193
|
|
|
|
14 H s : 0.968085 s : 0.968085
|
|
pz : 0.004098 p : 0.024119
|
|
px : 0.004983
|
|
py : 0.015038
|
|
|
|
15 H s : 1.010678 s : 1.010678
|
|
pz : 0.005754 p : 0.024708
|
|
px : 0.009750
|
|
py : 0.009204
|
|
|
|
16 H s : 0.985211 s : 0.985211
|
|
pz : 0.004989 p : 0.022990
|
|
px : 0.004229
|
|
py : 0.013772
|
|
|
|
17 H s : 0.994301 s : 0.994301
|
|
pz : 0.005128 p : 0.023398
|
|
px : 0.013692
|
|
py : 0.004579
|
|
|
|
18 H s : 0.735785 s : 0.735785
|
|
pz : 0.019431 p : 0.064104
|
|
px : 0.013637
|
|
py : 0.031036
|
|
|
|
19 H s : 1.022550 s : 1.022550
|
|
pz : 0.005680 p : 0.023886
|
|
px : 0.004304
|
|
py : 0.013903
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 O : -0.099931
|
|
1 C : 0.080630
|
|
2 C : -0.063211
|
|
3 C : 0.040221
|
|
4 C : -0.032316
|
|
5 C : -0.024375
|
|
6 C : -0.014768
|
|
7 C : -0.036168
|
|
8 C : 0.050574
|
|
9 O : -0.090293
|
|
10 C : -0.046397
|
|
11 O : -0.202189
|
|
12 H : 0.138166
|
|
13 H : 0.023917
|
|
14 H : 0.040192
|
|
15 H : 0.024766
|
|
16 H : 0.033496
|
|
17 H : 0.036081
|
|
18 H : 0.115404
|
|
19 H : 0.026199
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 O s : 3.457226 s : 3.457226
|
|
pz : 1.630045 p : 4.622698
|
|
px : 1.269782
|
|
py : 1.722871
|
|
dz2 : 0.002247 d : 0.020007
|
|
dxz : 0.005383
|
|
dyz : 0.001909
|
|
dx2y2 : 0.003125
|
|
dxy : 0.007344
|
|
|
|
1 C s : 2.871499 s : 2.871499
|
|
pz : 0.856401 p : 2.795049
|
|
px : 0.949825
|
|
py : 0.988822
|
|
dz2 : 0.015330 d : 0.252821
|
|
dxz : 0.020543
|
|
dyz : 0.036068
|
|
dx2y2 : 0.073808
|
|
dxy : 0.107072
|
|
|
|
2 C s : 2.863243 s : 2.863243
|
|
pz : 1.004469 p : 3.110674
|
|
px : 1.043345
|
|
py : 1.062859
|
|
dz2 : 0.007120 d : 0.089294
|
|
dxz : 0.009741
|
|
dyz : 0.004882
|
|
dx2y2 : 0.038659
|
|
dxy : 0.028892
|
|
|
|
3 C s : 2.858945 s : 2.858945
|
|
pz : 0.884182 p : 3.005165
|
|
px : 1.051222
|
|
py : 1.069762
|
|
dz2 : 0.006257 d : 0.095669
|
|
dxz : 0.016717
|
|
dyz : 0.004860
|
|
dx2y2 : 0.037775
|
|
dxy : 0.030060
|
|
|
|
4 C s : 2.828759 s : 2.828759
|
|
pz : 0.962504 p : 3.083705
|
|
px : 1.040497
|
|
py : 1.080704
|
|
dz2 : 0.007988 d : 0.119852
|
|
dxz : 0.013092
|
|
dyz : 0.016156
|
|
dx2y2 : 0.039891
|
|
dxy : 0.042725
|
|
|
|
5 C s : 2.843324 s : 2.843324
|
|
pz : 0.988628 p : 3.088118
|
|
px : 1.051979
|
|
py : 1.047511
|
|
dz2 : 0.006316 d : 0.092932
|
|
dxz : 0.008607
|
|
dyz : 0.009719
|
|
dx2y2 : 0.030762
|
|
dxy : 0.037528
|
|
|
|
6 C s : 2.853501 s : 2.853501
|
|
pz : 0.960098 p : 3.067323
|
|
px : 1.067943
|
|
py : 1.039282
|
|
dz2 : 0.006043 d : 0.093944
|
|
dxz : 0.016477
|
|
dyz : 0.004424
|
|
dx2y2 : 0.035570
|
|
dxy : 0.031431
|
|
|
|
7 C s : 2.859812 s : 2.859812
|
|
pz : 0.987447 p : 3.087980
|
|
px : 1.046865
|
|
py : 1.053668
|
|
dz2 : 0.006636 d : 0.088376
|
|
dxz : 0.005822
|
|
dyz : 0.012245
|
|
dx2y2 : 0.036044
|
|
dxy : 0.027630
|
|
|
|
8 C s : 2.843707 s : 2.843707
|
|
pz : 0.969391 p : 2.940968
|
|
px : 0.976929
|
|
py : 0.994647
|
|
dz2 : 0.010770 d : 0.164751
|
|
dxz : 0.022115
|
|
dyz : 0.021121
|
|
dx2y2 : 0.053300
|
|
dxy : 0.057445
|
|
|
|
9 O s : 3.439680 s : 3.439680
|
|
pz : 1.724412 p : 4.629094
|
|
px : 1.607686
|
|
py : 1.296996
|
|
dz2 : 0.002127 d : 0.021519
|
|
dxz : 0.002438
|
|
dyz : 0.004576
|
|
dx2y2 : 0.006269
|
|
dxy : 0.006110
|
|
|
|
10 C s : 2.854181 s : 2.854181
|
|
pz : 1.012153 p : 3.102444
|
|
px : 1.052374
|
|
py : 1.037916
|
|
dz2 : 0.006723 d : 0.089772
|
|
dxz : 0.014181
|
|
dyz : 0.004200
|
|
dx2y2 : 0.036425
|
|
dxy : 0.028243
|
|
|
|
11 O s : 3.589227 s : 3.589227
|
|
pz : 1.385762 p : 4.586445
|
|
px : 1.762963
|
|
py : 1.437720
|
|
dz2 : 0.003829 d : 0.026516
|
|
dxz : 0.000159
|
|
dyz : 0.006078
|
|
dx2y2 : 0.011306
|
|
dxy : 0.005144
|
|
|
|
12 H s : 0.712449 s : 0.712449
|
|
pz : 0.050991 p : 0.149385
|
|
px : 0.062084
|
|
py : 0.036310
|
|
|
|
13 H s : 0.898350 s : 0.898350
|
|
pz : 0.017625 p : 0.077733
|
|
px : 0.014544
|
|
py : 0.045564
|
|
|
|
14 H s : 0.887967 s : 0.887967
|
|
pz : 0.012056 p : 0.071841
|
|
px : 0.014499
|
|
py : 0.045287
|
|
|
|
15 H s : 0.900722 s : 0.900722
|
|
pz : 0.017068 p : 0.074512
|
|
px : 0.029398
|
|
py : 0.028046
|
|
|
|
16 H s : 0.899157 s : 0.899157
|
|
pz : 0.014395 p : 0.067347
|
|
px : 0.012757
|
|
py : 0.040195
|
|
|
|
17 H s : 0.892434 s : 0.892434
|
|
pz : 0.015585 p : 0.071485
|
|
px : 0.040911
|
|
py : 0.014989
|
|
|
|
18 H s : 0.722617 s : 0.722617
|
|
pz : 0.050567 p : 0.161979
|
|
px : 0.034330
|
|
py : 0.077082
|
|
|
|
19 H s : 0.901311 s : 0.901311
|
|
pz : 0.017320 p : 0.072490
|
|
px : 0.013381
|
|
py : 0.041789
|
|
|
|
|
|
|
|
*****************************
|
|
* MAYER POPULATION ANALYSIS *
|
|
*****************************
|
|
|
|
NA - Mulliken gross atomic population
|
|
ZA - Total nuclear charge
|
|
QA - Mulliken gross atomic charge
|
|
VA - Mayer's total valence
|
|
BVA - Mayer's bonded valence
|
|
FA - Mayer's free valence
|
|
|
|
ATOM NA ZA QA VA BVA FA
|
|
0 O 8.2331 8.0000 -0.2331 2.1925 2.1925 -0.0000
|
|
1 C 5.8432 6.0000 0.1568 4.2946 4.2946 -0.0000
|
|
2 C 6.0272 6.0000 -0.0272 3.7236 3.7236 0.0000
|
|
3 C 5.9632 6.0000 0.0368 3.8174 3.8174 -0.0000
|
|
4 C 5.8842 6.0000 0.1158 3.7746 3.7746 0.0000
|
|
5 C 6.0052 6.0000 -0.0052 3.7996 3.7996 -0.0000
|
|
6 C 5.9847 6.0000 0.0153 3.8226 3.8226 -0.0000
|
|
7 C 6.0104 6.0000 -0.0104 3.8123 3.8123 -0.0000
|
|
8 C 5.8078 6.0000 0.1922 3.9311 3.9311 -0.0000
|
|
9 O 8.2481 8.0000 -0.2481 2.1893 2.1893 -0.0000
|
|
10 C 6.0725 6.0000 -0.0725 3.7564 3.7564 0.0000
|
|
11 O 8.2297 8.0000 -0.2297 2.2615 2.2615 0.0000
|
|
12 H 0.7789 1.0000 0.2211 0.9931 0.9931 -0.0000
|
|
13 H 1.0121 1.0000 -0.0121 1.0010 1.0010 0.0000
|
|
14 H 0.9922 1.0000 0.0078 1.0345 1.0345 -0.0000
|
|
15 H 1.0354 1.0000 -0.0354 0.9865 0.9865 -0.0000
|
|
16 H 1.0082 1.0000 -0.0082 0.9777 0.9777 -0.0000
|
|
17 H 1.0177 1.0000 -0.0177 0.9958 0.9958 -0.0000
|
|
18 H 0.7999 1.0000 0.2001 0.9908 0.9908 -0.0000
|
|
19 H 1.0464 1.0000 -0.0464 1.0034 1.0034 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-O , 1-C ) : 1.1985 B( 0-O , 12-H ) : 0.9098 B( 1-C , 2-C ) : 0.9974
|
|
B( 1-C , 11-O ) : 2.0188 B( 2-C , 3-C ) : 1.7194 B( 2-C , 13-H ) : 0.9524
|
|
B( 3-C , 4-C ) : 1.0601 B( 3-C , 14-H ) : 0.9673 B( 4-C , 5-C ) : 1.3222
|
|
B( 4-C , 10-C ) : 1.3080 B( 5-C , 6-C ) : 1.3910 B( 5-C , 15-H ) : 0.9887
|
|
B( 6-C , 7-C ) : 1.3431 B( 6-C , 16-H ) : 0.9705 B( 7-C , 8-C ) : 1.3487
|
|
B( 7-C , 17-H ) : 0.9953 B( 8-C , 9-O ) : 1.1269 B( 8-C , 10-C ) : 1.3085
|
|
B( 9-O , 18-H ) : 0.9390 B( 10-C , 19-H ) : 0.9942
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 2 sec
|
|
|
|
Total time .... 2.975 sec
|
|
Sum of individual times .... 2.835 sec ( 95.3%)
|
|
|
|
SCF preparation .... 0.431 sec ( 14.5%)
|
|
Fock matrix formation .... 2.156 sec ( 72.5%)
|
|
Startup .... 0.003 sec ( 0.1% of F)
|
|
Split-RI-J .... 0.837 sec ( 38.8% of F)
|
|
XC integration .... 1.364 sec ( 63.3% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.394 sec ( 28.9% of XC)
|
|
Density eval. .... 0.225 sec ( 16.5% of XC)
|
|
XC-Functional eval. .... 0.070 sec ( 5.1% of XC)
|
|
XC-Potential eval. .... 0.298 sec ( 21.8% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.025 sec ( 0.9%)
|
|
Total Energy calculation .... 0.013 sec ( 0.4%)
|
|
Population analysis .... 0.013 sec ( 0.4%)
|
|
Orbital Transformation .... 0.020 sec ( 0.7%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.082 sec ( 2.7%)
|
|
SOSCF solution .... 0.093 sec ( 3.1%)
|
|
Finished LeanSCF after 3.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 11.9 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
The PBE functional is recognized
|
|
Active option DFTDOPT ... 5
|
|
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021359420
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.348277916867
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
|
|
XC gradient ... done ( 0.7 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : 0.000277100 0.000088375 -0.000009559
|
|
2 C : 0.000288799 -0.000043719 -0.000001631
|
|
3 C : 0.000291307 0.000032545 -0.000015798
|
|
4 C : 0.000186553 -0.000156540 0.000010321
|
|
5 C : 0.000027856 -0.000011268 0.000002625
|
|
6 C : -0.000018276 0.000297168 -0.000029663
|
|
7 C : -0.000175012 0.000376134 -0.000033137
|
|
8 C : -0.000289833 0.000156470 -0.000004389
|
|
9 C : -0.000296051 -0.000118542 0.000021239
|
|
10 O : -0.000298810 -0.000270352 0.000026508
|
|
11 C : -0.000142977 -0.000237382 0.000032579
|
|
12 O : 0.000181442 -0.000200136 0.000012824
|
|
13 H : 0.000039629 0.000009387 0.000000056
|
|
14 H : 0.000084724 0.000060694 -0.000010329
|
|
15 H : 0.000064360 -0.000086143 0.000007010
|
|
16 H : 0.000017301 0.000133014 -0.000014413
|
|
17 H : -0.000037323 0.000120185 -0.000011436
|
|
18 H : -0.000108361 0.000047477 -0.000000843
|
|
19 H : -0.000066885 -0.000057331 -0.000000117
|
|
20 H : -0.000025543 -0.000140038 0.000018154
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0010975924
|
|
RMS gradient ... 0.0001416986
|
|
MAX gradient ... 0.0003761343
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.002361634 -0.026168799 -0.016396644
|
|
2 C : -0.047198348 0.079038723 -0.015396860
|
|
3 C : -0.053876044 -0.016226239 0.007701835
|
|
4 C : 0.022789639 0.028077550 -0.003128617
|
|
5 C : -0.004506137 0.004404911 -0.000872967
|
|
6 C : 0.011487022 -0.018853846 0.001716124
|
|
7 C : 0.003001049 -0.021064746 0.000404231
|
|
8 C : 0.005450067 0.009397113 -0.003067454
|
|
9 C : 0.028231122 0.042053586 0.004418285
|
|
10 O : 0.002614299 -0.004856351 0.004923086
|
|
11 C : 0.000695065 0.018269652 -0.000983426
|
|
12 O : 0.008878041 -0.042562340 0.000944666
|
|
13 H : 0.042499618 0.009007695 0.024191670
|
|
14 H : -0.000727671 -0.031827149 0.003126081
|
|
15 H : 0.001793280 0.007174029 -0.000522587
|
|
16 H : -0.018944150 -0.014703609 0.002168763
|
|
17 H : -0.001250399 -0.008023757 0.001033293
|
|
18 H : 0.012221107 -0.004674862 0.000679683
|
|
19 H : -0.013657259 -0.026344867 -0.008864682
|
|
20 H : -0.001861934 0.017883305 -0.002074480
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000094481 0.0000701596 -0.0000645890
|
|
|
|
Norm of the Cartesian gradient ... 0.1607705852
|
|
RMS gradient ... 0.0207553933
|
|
MAX gradient ... 0.0790387226
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.979 sec
|
|
|
|
Densities .... 0.001 sec ( 0.1%)
|
|
One electron gradient .... 0.049 sec ( 5.0%)
|
|
RI-J Coulomb gradient .... 0.237 sec ( 24.2%)
|
|
XC gradient .... 0.651 sec ( 66.5%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 31.3 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 20
|
|
Number of internal coordinates .... 89
|
|
Current Energy .... -572.348277917 Eh
|
|
Current gradient norm .... 0.160770585 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.300
|
|
Evaluating the initial hessian .... (Almloef) done
|
|
Projecting the Hessian .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.947900718
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.042544868 0.015139621 0.017671419 0.019052711 0.021250293
|
|
Length of the computed step .... 0.336075170
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.014137
|
|
iter: 5 x= -0.031185 g= 6.293385 f(x)= 0.107099
|
|
iter: 10 x= -0.065945 g= 0.703368 f(x)= 0.000000
|
|
The output lambda is .... -0.065945 (12 iterations)
|
|
The final length of the internal step .... 0.300000000
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0317999364
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0571606737 RMS(Int)= 1.4890854666
|
|
Iter 5: RMS(Cart)= 0.0000001290 RMS(Int)= 0.0000000917
|
|
done
|
|
Storing new coordinates .... done
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
RMS gradient 0.0159120464 0.0001000000 NO
|
|
MAX gradient 0.0560058261 0.0003000000 NO
|
|
RMS step 0.0317999364 0.0020000000 NO
|
|
MAX step 0.0965911480 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0511 Max(Angles) 5.10
|
|
Max(Dihed) 5.24 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3882 0.027678 -0.0233 1.3649
|
|
2. B(C 2,C 1) 1.4666 -0.002101 0.0021 1.4687
|
|
3. B(C 3,C 2) 1.3137 -0.056006 0.0332 1.3469
|
|
4. B(C 4,C 3) 1.4356 -0.024270 0.0216 1.4572
|
|
5. B(C 5,C 4) 1.3770 -0.039811 0.0296 1.4065
|
|
6. B(C 6,C 5) 1.3820 -0.017292 0.0130 1.3950
|
|
7. B(C 7,C 6) 1.3785 -0.026615 0.0193 1.3978
|
|
8. B(C 8,C 7) 1.3879 -0.019347 0.0143 1.4023
|
|
9. B(O 9,C 8) 1.3995 0.028446 -0.0248 1.3747
|
|
10. B(C 10,C 8) 1.3809 -0.021696 0.0161 1.3970
|
|
11. B(C 10,C 4) 1.3810 -0.032214 0.0242 1.4052
|
|
12. B(O 11,C 1) 1.2621 0.043133 -0.0237 1.2384
|
|
13. B(H 12,O 0) 1.0294 0.045292 -0.0511 0.9783
|
|
14. B(H 13,C 2) 1.0578 -0.031841 0.0358 1.0935
|
|
15. B(H 14,C 3) 1.0936 -0.006811 0.0086 1.1022
|
|
16. B(H 15,C 5) 1.0658 -0.023924 0.0276 1.0934
|
|
17. B(H 16,C 6) 1.0905 -0.007668 0.0095 1.1000
|
|
18. B(H 17,C 7) 1.0798 -0.013072 0.0157 1.0955
|
|
19. B(H 18,O 9) 1.0017 0.026184 -0.0271 0.9746
|
|
20. B(H 19,C 10) 1.0767 -0.018027 0.0215 1.0981
|
|
21. A(C 1,O 0,H 12) 120.00 0.035761 -4.94 115.06
|
|
22. A(C 2,C 1,O 11) 120.20 -0.016150 1.98 122.18
|
|
23. A(O 0,C 1,O 11) 117.14 -0.026931 3.13 120.27
|
|
24. A(O 0,C 1,C 2) 122.65 0.043081 -5.10 117.55
|
|
25. A(C 3,C 2,H 13) 121.06 -0.003625 0.47 121.53
|
|
26. A(C 1,C 2,H 13) 118.45 0.002492 -0.34 118.10
|
|
27. A(C 1,C 2,C 3) 120.49 0.001134 -0.13 120.37
|
|
28. A(C 2,C 3,C 4) 124.34 -0.011896 1.43 125.77
|
|
29. A(C 2,C 3,H 14) 116.04 0.002936 -0.28 115.76
|
|
30. A(C 4,C 3,H 14) 119.62 0.008960 -1.14 118.48
|
|
31. A(C 5,C 4,C 10) 116.74 -0.003614 0.52 117.26
|
|
32. A(C 3,C 4,C 10) 120.63 0.009293 -1.13 119.50
|
|
33. A(C 3,C 4,C 5) 122.63 -0.005679 0.61 123.24
|
|
34. A(C 4,C 5,C 6) 120.43 0.002012 -0.17 120.27
|
|
35. A(C 6,C 5,H 15) 117.23 -0.003744 0.45 117.68
|
|
36. A(C 4,C 5,H 15) 122.34 0.001732 -0.28 122.05
|
|
37. A(C 7,C 6,H 16) 117.17 -0.005466 0.72 117.89
|
|
38. A(C 5,C 6,C 7) 122.98 0.005034 -0.64 122.34
|
|
39. A(C 5,C 6,H 16) 119.86 0.000432 -0.08 119.77
|
|
40. A(C 6,C 7,C 8) 116.72 -0.009033 0.98 117.70
|
|
41. A(C 8,C 7,H 17) 120.03 0.003771 -0.39 119.64
|
|
42. A(C 6,C 7,H 17) 123.25 0.005262 -0.59 122.67
|
|
43. A(O 9,C 8,C 10) 120.48 -0.006355 0.78 121.26
|
|
44. A(C 7,C 8,C 10) 120.01 -0.001735 0.14 120.15
|
|
45. A(C 7,C 8,O 9) 119.50 0.008090 -0.92 118.59
|
|
46. A(C 8,O 9,H 18) 119.19 0.030352 -4.16 115.03
|
|
47. A(C 8,C 10,H 19) 118.86 -0.002045 0.20 119.06
|
|
48. A(C 4,C 10,H 19) 118.02 -0.005290 0.64 118.66
|
|
49. A(C 4,C 10,C 8) 123.12 0.007335 -0.83 122.28
|
|
50. D(O 11,C 1,O 0,H 12) -39.39 -0.007270 4.67 -34.73
|
|
51. D(C 2,C 1,O 0,H 12) 140.61 -0.008110 5.24 145.85
|
|
52. D(H 13,C 2,C 1,O 0) 0.00 0.000810 -0.54 -0.54
|
|
53. D(C 3,C 2,C 1,O 0) -180.00 0.000477 -0.35 -180.35
|
|
54. D(C 3,C 2,C 1,O 11) 0.00 -0.000387 0.24 0.24
|
|
55. D(H 13,C 2,C 1,O 11) -180.00 -0.000055 0.05 -179.95
|
|
56. D(C 4,C 3,C 2,C 1) 180.00 0.000612 -0.32 179.68
|
|
57. D(H 14,C 3,C 2,C 1) -0.00 0.000475 -0.24 -0.25
|
|
58. D(H 14,C 3,C 2,H 13) 180.00 0.000134 -0.05 179.95
|
|
59. D(C 4,C 3,C 2,H 13) -0.00 0.000271 -0.13 -0.13
|
|
60. D(C 10,C 4,C 3,H 14) 0.01 -0.000004 0.01 0.01
|
|
61. D(C 5,C 4,C 3,H 14) -180.00 0.000111 -0.07 -180.06
|
|
62. D(C 5,C 4,C 3,C 2) 0.00 -0.000030 0.02 0.02
|
|
63. D(C 10,C 4,C 3,C 2) -179.99 -0.000145 0.09 -179.91
|
|
64. D(C 6,C 5,C 4,C 3) -180.00 -0.000116 0.07 -179.93
|
|
65. D(H 15,C 5,C 4,C 10) -180.00 0.000044 -0.03 -180.03
|
|
66. D(H 15,C 5,C 4,C 3) 0.00 -0.000068 0.04 0.05
|
|
67. D(C 6,C 5,C 4,C 10) -0.00 -0.000004 0.00 0.00
|
|
68. D(H 16,C 6,C 5,H 15) 0.00 -0.000069 0.04 0.04
|
|
69. D(H 16,C 6,C 5,C 4) -180.00 -0.000023 0.01 -179.99
|
|
70. D(C 7,C 6,C 5,H 15) 180.00 0.000282 -0.17 179.83
|
|
71. D(C 7,C 6,C 5,C 4) 0.00 0.000327 -0.20 -0.20
|
|
72. D(H 17,C 7,C 6,H 16) -0.00 0.000190 -0.11 -0.12
|
|
73. D(H 17,C 7,C 6,C 5) -180.00 -0.000152 0.09 -179.91
|
|
74. D(C 8,C 7,C 6,H 16) 180.00 0.000019 -0.01 179.99
|
|
75. D(C 8,C 7,C 6,C 5) -0.00 -0.000323 0.19 0.19
|
|
76. D(C 10,C 8,C 7,H 17) 180.00 -0.000156 0.10 180.10
|
|
77. D(C 10,C 8,C 7,C 6) 0.00 0.000009 -0.00 -0.00
|
|
78. D(O 9,C 8,C 7,H 17) -0.00 0.001112 -0.68 -0.68
|
|
79. D(O 9,C 8,C 7,C 6) 180.00 0.001277 -0.78 179.22
|
|
80. D(H 18,O 9,C 8,C 7) 145.31 -0.003992 2.60 147.91
|
|
81. D(H 18,O 9,C 8,C 10) -34.69 -0.002717 1.82 -32.88
|
|
82. D(H 19,C 10,C 8,O 9) 0.00 -0.000811 0.50 0.50
|
|
83. D(C 4,C 10,C 8,O 9) -180.00 -0.000968 0.60 -179.40
|
|
84. D(C 4,C 10,C 8,C 7) -0.00 0.000313 -0.20 -0.20
|
|
85. D(H 19,C 10,C 4,C 5) -180.00 -0.000466 0.29 -179.71
|
|
86. D(H 19,C 10,C 4,C 3) -0.00 -0.000358 0.22 0.21
|
|
87. D(H 19,C 10,C 8,C 7) 180.00 0.000470 -0.29 179.71
|
|
88. D(C 8,C 10,C 4,C 5) 0.00 -0.000311 0.19 0.19
|
|
89. D(C 8,C 10,C 4,C 3) 180.00 -0.000202 0.12 180.12
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.827 %)
|
|
Internal coordinates : 0.000 s ( 0.758 %)
|
|
B/P matrices and projection : 0.001 s (27.833 %)
|
|
Hessian update/contruction : 0.000 s ( 8.543 %)
|
|
Making the step : 0.001 s (45.195 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.756 %)
|
|
Storing new data : 0.000 s ( 0.965 %)
|
|
Checking convergence : 0.000 s ( 0.861 %)
|
|
Final printing : 0.000 s (12.263 %)
|
|
Total time : 0.003 s
|
|
|
|
Time for energy+gradient : 6.846 s
|
|
Time for complete geometry iter : 7.476 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 2 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.638776 0.333629 -0.181186
|
|
C 3.542593 -0.471498 -0.066633
|
|
C 2.221800 0.169583 -0.106601
|
|
C 1.101767 -0.571710 -0.005627
|
|
C -0.262676 -0.060342 -0.024354
|
|
C -0.572406 1.305523 -0.154246
|
|
C -1.902069 1.727228 -0.163194
|
|
C -2.970805 0.833404 -0.050196
|
|
C -2.669320 -0.529890 0.079681
|
|
O -3.706012 -1.423481 0.208407
|
|
C -1.338994 -0.956075 0.093092
|
|
O 3.677698 -1.696471 0.054665
|
|
H 5.419688 0.045908 0.333027
|
|
H 2.179999 1.256778 -0.216609
|
|
H 1.254402 -1.658039 0.100964
|
|
H 0.203515 2.069850 -0.250424
|
|
H -2.135022 2.797440 -0.265453
|
|
H -4.016931 1.158528 -0.058117
|
|
H -3.542805 -2.302923 -0.178631
|
|
H -1.123198 -2.027439 0.200530
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.766017 0.630468 -0.342393
|
|
1 C 6.0000 0 12.011 6.694530 -0.891001 -0.125917
|
|
2 C 6.0000 0 12.011 4.198593 0.320465 -0.201447
|
|
3 C 6.0000 0 12.011 2.082037 -1.080376 -0.010633
|
|
4 C 6.0000 0 12.011 -0.496387 -0.114030 -0.046023
|
|
5 C 6.0000 0 12.011 -1.081690 2.467080 -0.291483
|
|
6 C 6.0000 0 12.011 -3.594390 3.263987 -0.308392
|
|
7 C 6.0000 0 12.011 -5.614008 1.574905 -0.094857
|
|
8 C 6.0000 0 12.011 -5.044284 -1.001347 0.150575
|
|
9 O 8.0000 0 15.999 -7.003348 -2.689990 0.393833
|
|
10 C 6.0000 0 12.011 -2.530331 -1.806720 0.175919
|
|
11 O 8.0000 0 15.999 6.949842 -3.205865 0.103302
|
|
12 H 1.0000 0 1.008 10.241726 0.086753 0.629330
|
|
13 H 1.0000 0 1.008 4.119601 2.374967 -0.409332
|
|
14 H 1.0000 0 1.008 2.370476 -3.133240 0.190795
|
|
15 H 1.0000 0 1.008 0.384588 3.911450 -0.473233
|
|
16 H 1.0000 0 1.008 -4.034607 5.286395 -0.501634
|
|
17 H 1.0000 0 1.008 -7.590899 2.189300 -0.109825
|
|
18 H 1.0000 0 1.008 -6.694931 -4.351894 -0.337564
|
|
19 H 1.0000 0 1.008 -2.122537 -3.831305 0.378946
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.364906616746 0.00000000 0.00000000
|
|
C 2 1 0 1.468698320322 117.54718511 0.00000000
|
|
C 3 2 1 1.346916987349 120.36725130 179.65291257
|
|
C 4 3 2 1.457241557709 125.76804340 179.67603357
|
|
C 5 4 3 1.406552651631 123.23898814 0.00000000
|
|
C 6 5 4 1.394962532901 120.26827516 180.07562988
|
|
C 7 6 5 1.397814494633 122.34120739 359.80194747
|
|
C 8 7 6 1.402259351658 117.69593026 0.19544052
|
|
O 9 8 7 1.374702170184 118.58750630 179.22291755
|
|
C 9 8 7 1.396990745040 120.14732652 0.00000000
|
|
O 2 1 3 1.238355949611 120.27176389 179.42108171
|
|
H 1 2 3 0.978275152290 115.05505735 145.84855283
|
|
H 3 2 1 1.093546506385 118.10402102 359.46153028
|
|
H 4 3 2 1.102166141420 115.75637019 359.75472175
|
|
H 6 5 4 1.093389213425 122.05130857 0.04645009
|
|
H 7 6 5 1.100035497625 119.77276991 180.01417592
|
|
H 8 7 6 1.095512444489 122.66672492 180.09459000
|
|
H 10 9 8 0.974604129969 115.02946516 147.90909087
|
|
H 11 9 8 1.098149081205 119.05853695 179.70865431
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.579299704027 0.00000000 0.00000000
|
|
C 2 1 0 2.775437598759 117.54718511 0.00000000
|
|
C 3 2 1 2.545304231216 120.36725130 179.65291257
|
|
C 4 3 2 2.753787455038 125.76804340 179.67603357
|
|
C 5 4 3 2.657999304523 123.23898814 0.00000000
|
|
C 6 5 4 2.636097154264 120.26827516 180.07562988
|
|
C 7 6 5 2.641486580882 122.34120739 359.80194747
|
|
C 8 7 6 2.649886143364 117.69593026 0.19544052
|
|
O 9 8 7 2.597810617354 118.58750630 179.22291755
|
|
C 9 8 7 2.639929919747 120.14732652 0.00000000
|
|
O 2 1 3 2.340153601077 120.27176389 179.42108171
|
|
H 1 2 3 1.848672121448 115.05505735 145.84855283
|
|
H 3 2 1 2.066503411775 118.10402102 359.46153028
|
|
H 4 3 2 2.082792161365 115.75637019 359.75472175
|
|
H 6 5 4 2.066206171157 122.05130857 0.04645009
|
|
H 7 6 5 2.078765828103 119.77276991 180.01417592
|
|
H 8 7 6 2.070218496387 122.66672492 180.09459000
|
|
H 10 9 8 1.841734894631 115.02946516 147.90909087
|
|
H 11 9 8 2.075201017695 119.05853695 179.70865431
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3831
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9865
|
|
la=0 lb=0: 1147 shell pairs
|
|
la=1 lb=0: 1395 shell pairs
|
|
la=1 lb=1: 447 shell pairs
|
|
la=2 lb=0: 485 shell pairs
|
|
la=2 lb=1: 301 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.62
|
|
MB left = 4087.38
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 615.935543460687 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.671e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.005 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 98027
|
|
Total number of batches ... 1542
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4901
|
|
Grids setup in 0.5 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -572.3483636862646335 0.00e+00 2.71e-03 2.50e-02 1.71e-02 0.700 0.2
|
|
2 -572.3503030903904119 -1.94e-03 2.24e-03 2.07e-02 1.23e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -572.3516192792629909 -1.32e-03 1.59e-03 1.43e-02 8.39e-03 0.700 0.2
|
|
4 -572.3525123737748572 -8.93e-04 3.87e-03 3.69e-02 6.01e-03 0.000 0.2
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -572.3546208615456408 -2.11e-03 2.41e-04 2.21e-03 1.34e-03 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -572.3546311071817172 -1.02e-05 2.49e-04 3.07e-03 3.14e-04 0.2
|
|
7 -572.3546040382112778 2.71e-05 1.94e-04 2.62e-03 1.16e-03 0.1
|
|
8 -572.3546347876959999 -3.07e-05 9.29e-05 6.56e-04 9.35e-05 0.1
|
|
9 -572.3546330363602692 1.75e-06 6.51e-05 4.65e-04 2.63e-04 0.2
|
|
10 -572.3546352787401474 -2.24e-06 3.84e-05 4.75e-04 6.62e-05 0.1
|
|
11 -572.3546348517173783 4.27e-07 2.64e-05 3.44e-04 1.19e-04 0.1
|
|
12 -572.3546353847938235 -5.33e-07 8.23e-06 8.94e-05 1.01e-05 0.1
|
|
13 -572.3546353647208207 2.01e-08 5.67e-06 6.54e-05 2.61e-05 0.1
|
|
14 -572.3546353883492657 -2.36e-08 2.44e-06 2.36e-05 2.98e-06 0.1
|
|
15 -572.3546353873701946 9.79e-10 1.71e-06 1.55e-05 6.11e-06 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 15 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.35463538994247 Eh -15574.56142 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 615.93554346068743 Eh 16760.45822 eV
|
|
Electronic Energy : -1188.29017885062967 Eh -32335.01965 eV
|
|
One Electron Energy: -2000.70192443707447 Eh -54441.86713 eV
|
|
Two Electron Energy: 812.41174558644468 Eh 22106.84749 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.47528982483800 Eh -31006.69899 eV
|
|
Kinetic Energy : 567.12065443489541 Eh 15432.13756 eV
|
|
Virial Ratio : 2.00922904308654
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000000483783 electrons
|
|
N(Beta) : 43.000000483783 electrons
|
|
N(Total) : 86.000000967567 electrons
|
|
E(X) : -73.882251994863 Eh
|
|
E(C) : -2.893788348626 Eh
|
|
E(XC) : -76.776040343489 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -9.7907e-10 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.5451e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.7097e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.3404e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 6.1059e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 8.0341e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 2 sec
|
|
Finished LeanSCF after 3.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021115257
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.375750646498
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
|
|
XC gradient ... done ( 0.5 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : 0.000265676 0.000094451 -0.000012721
|
|
2 C : 0.000278887 -0.000042991 0.000000816
|
|
3 C : 0.000297898 0.000030341 -0.000014540
|
|
4 C : 0.000175599 -0.000156216 0.000010068
|
|
5 C : 0.000032625 -0.000014030 0.000002073
|
|
6 C : -0.000019530 0.000314388 -0.000030891
|
|
7 C : -0.000166237 0.000381780 -0.000033469
|
|
8 C : -0.000290506 0.000151893 -0.000005102
|
|
9 C : -0.000294441 -0.000127236 0.000020219
|
|
10 O : -0.000294853 -0.000265778 0.000026919
|
|
11 C : -0.000135650 -0.000252619 0.000032146
|
|
12 O : 0.000181855 -0.000197897 0.000014286
|
|
13 H : 0.000038848 0.000004834 0.000001959
|
|
14 H : 0.000086661 0.000061277 -0.000010186
|
|
15 H : 0.000058624 -0.000084971 0.000006887
|
|
16 H : 0.000015719 0.000134637 -0.000014126
|
|
17 H : -0.000035508 0.000117405 -0.000010851
|
|
18 H : -0.000107342 0.000045171 -0.000000985
|
|
19 H : -0.000066016 -0.000056913 0.000000017
|
|
20 H : -0.000022308 -0.000137527 0.000017479
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0010970223
|
|
RMS gradient ... 0.0001416250
|
|
MAX gradient ... 0.0003817804
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.014078322 -0.028533198 -0.002339647
|
|
2 C : -0.019846673 0.043932690 -0.005846790
|
|
3 C : -0.012994639 -0.013327372 0.005784852
|
|
4 C : 0.005926300 0.004333183 -0.000280917
|
|
5 C : -0.000456060 0.000176797 -0.000081824
|
|
6 C : 0.003150616 -0.008077916 0.000686820
|
|
7 C : 0.003876161 -0.008171554 -0.000329420
|
|
8 C : -0.002091928 0.003604884 -0.002195096
|
|
9 C : 0.010282128 0.018124006 0.002655626
|
|
10 O : 0.008075135 -0.011046745 -0.000331265
|
|
11 C : -0.004201667 0.008555809 0.000460703
|
|
12 O : 0.002687422 -0.017118937 -0.002781078
|
|
13 H : 0.005898857 0.014060648 0.005686841
|
|
14 H : -0.001304941 -0.005054361 0.000346889
|
|
15 H : 0.001661060 0.001445376 -0.000058995
|
|
16 H : -0.004847075 -0.000501607 0.000226949
|
|
17 H : -0.001589762 -0.001182189 0.000278214
|
|
18 H : 0.001913675 -0.000862671 0.000401083
|
|
19 H : -0.010250266 -0.003193035 -0.001737779
|
|
20 H : 0.000033333 0.002836190 -0.000545166
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000188196 -0.0000085373 -0.0004004845
|
|
|
|
Norm of the Cartesian gradient ... 0.0739839502
|
|
RMS gradient ... 0.0095512869
|
|
MAX gradient ... 0.0439326901
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.814 sec
|
|
|
|
Densities .... 0.001 sec ( 0.1%)
|
|
One electron gradient .... 0.034 sec ( 4.1%)
|
|
RI-J Coulomb gradient .... 0.213 sec ( 26.2%)
|
|
XC gradient .... 0.529 sec ( 65.0%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 20
|
|
Number of internal coordinates .... 89
|
|
Current Energy .... -572.375750646 Eh
|
|
Current gradient norm .... 0.073983950 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.300
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.910608659
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.015837952 0.015138954 0.017678174 0.019052727 0.021320549
|
|
Length of the computed step .... 0.453839007
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.014138
|
|
iter: 5 x= -0.024306 g= 12.907266 f(x)= 0.156849
|
|
iter: 10 x= -0.040602 g= 2.204511 f(x)= 0.000000
|
|
The output lambda is .... -0.040602 (11 iterations)
|
|
The final length of the internal step .... 0.300000000
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0317999364
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0418614237 RMS(Int)= 0.6659940091
|
|
Iter 5: RMS(Cart)= 0.0000016560 RMS(Int)= 0.0000013176
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.008085696
|
|
Previously predicted energy change .... -0.023067895
|
|
Actually observed energy change .... -0.027472730
|
|
Ratio of predicted to observed change .... 1.190950892
|
|
New trust radius .... 0.450000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0274727296 0.0000050000 NO
|
|
RMS gradient 0.0059509539 0.0001000000 NO
|
|
MAX gradient 0.0246268130 0.0003000000 NO
|
|
RMS step 0.0317999364 0.0020000000 NO
|
|
MAX step 0.1600194357 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0157 Max(Angles) 4.93
|
|
Max(Dihed) 9.17 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3649 0.007232 -0.0105 1.3544
|
|
2. B(C 2,C 1) 1.4687 -0.003003 0.0046 1.4733
|
|
3. B(C 3,C 2) 1.3469 -0.012923 0.0138 1.3607
|
|
4. B(C 4,C 3) 1.4572 -0.003554 0.0059 1.4631
|
|
5. B(C 5,C 4) 1.4066 -0.009409 0.0123 1.4189
|
|
6. B(C 6,C 5) 1.3950 -0.003507 0.0047 1.3996
|
|
7. B(C 7,C 6) 1.3978 -0.006503 0.0083 1.4061
|
|
8. B(C 8,C 7) 1.4023 -0.005371 0.0069 1.4092
|
|
9. B(O 9,C 8) 1.3747 0.010705 -0.0154 1.3593
|
|
10. B(C 10,C 8) 1.3970 -0.007047 0.0089 1.4059
|
|
11. B(C 10,C 4) 1.4052 -0.007977 0.0105 1.4158
|
|
12. B(O 11,C 1) 1.2384 0.016951 -0.0157 1.2227
|
|
13. B(H 12,O 0) 0.9783 0.003561 -0.0079 0.9704
|
|
14. B(H 13,C 2) 1.0935 -0.005008 0.0099 1.1034
|
|
15. B(H 14,C 3) 1.1022 -0.001201 0.0025 1.1047
|
|
16. B(H 15,C 5) 1.0934 -0.003812 0.0076 1.1010
|
|
17. B(H 16,C 6) 1.1000 -0.000841 0.0019 1.1019
|
|
18. B(H 17,C 7) 1.0955 -0.002086 0.0043 1.0998
|
|
19. B(H 18,O 9) 0.9746 0.001859 -0.0040 0.9706
|
|
20. B(H 19,C 10) 1.0981 -0.002812 0.0058 1.1039
|
|
21. A(C 1,O 0,H 12) 115.06 0.022549 -4.93 110.13
|
|
22. A(C 2,C 1,O 11) 122.18 -0.011174 2.13 124.31
|
|
23. A(O 0,C 1,O 11) 120.27 -0.013452 2.52 122.79
|
|
24. A(O 0,C 1,C 2) 117.55 0.024627 -4.65 112.89
|
|
25. A(C 3,C 2,H 13) 121.53 -0.002007 0.41 121.94
|
|
26. A(C 1,C 2,H 13) 118.10 0.001084 -0.24 117.86
|
|
27. A(C 1,C 2,C 3) 120.37 0.000923 -0.17 120.20
|
|
28. A(C 2,C 3,C 4) 125.77 -0.005479 1.06 126.83
|
|
29. A(C 2,C 3,H 14) 115.76 0.000818 -0.10 115.66
|
|
30. A(C 4,C 3,H 14) 118.48 0.004661 -0.96 117.52
|
|
31. A(C 5,C 4,C 10) 117.26 -0.003702 0.71 117.97
|
|
32. A(C 3,C 4,C 10) 119.50 0.004668 -0.89 118.61
|
|
33. A(C 3,C 4,C 5) 123.24 -0.000967 0.18 123.42
|
|
34. A(C 4,C 5,C 6) 120.27 0.000802 -0.14 120.13
|
|
35. A(C 6,C 5,H 15) 117.68 -0.003549 0.73 118.41
|
|
36. A(C 4,C 5,H 15) 122.05 0.002747 -0.59 121.46
|
|
37. A(C 7,C 6,H 16) 117.89 -0.003559 0.74 118.62
|
|
38. A(C 5,C 6,C 7) 122.34 0.003345 -0.66 121.68
|
|
39. A(C 5,C 6,H 16) 119.77 0.000215 -0.07 119.70
|
|
40. A(C 6,C 7,C 8) 117.70 -0.005559 1.02 118.71
|
|
41. A(C 8,C 7,H 17) 119.64 0.002471 -0.44 119.19
|
|
42. A(C 6,C 7,H 17) 122.67 0.003088 -0.57 122.09
|
|
43. A(O 9,C 8,C 10) 121.26 -0.004090 0.76 122.02
|
|
44. A(C 7,C 8,C 10) 120.15 0.001366 -0.24 119.91
|
|
45. A(C 7,C 8,O 9) 118.59 0.002732 -0.52 118.06
|
|
46. A(C 8,O 9,H 18) 115.03 0.018003 -3.91 111.12
|
|
47. A(C 8,C 10,H 19) 119.06 -0.001246 0.21 119.26
|
|
48. A(C 4,C 10,H 19) 118.66 -0.002502 0.48 119.13
|
|
49. A(C 4,C 10,C 8) 122.29 0.003749 -0.68 121.60
|
|
50. D(O 11,C 1,O 0,H 12) -34.73 -0.008530 9.17 -25.56
|
|
51. D(C 2,C 1,O 0,H 12) 145.85 -0.008511 8.86 154.71
|
|
52. D(H 13,C 2,C 1,O 0) -0.54 0.000265 -0.10 -0.64
|
|
53. D(C 3,C 2,C 1,O 0) 179.65 -0.000009 0.15 179.80
|
|
54. D(C 3,C 2,C 1,O 11) 0.24 0.000018 -0.17 0.07
|
|
55. D(H 13,C 2,C 1,O 11) -179.95 0.000292 -0.42 -180.37
|
|
56. D(C 4,C 3,C 2,C 1) 179.68 0.000447 -0.35 179.32
|
|
57. D(H 14,C 3,C 2,C 1) -0.25 0.000328 -0.25 -0.49
|
|
58. D(H 14,C 3,C 2,H 13) 179.95 0.000038 0.00 179.96
|
|
59. D(C 4,C 3,C 2,H 13) -0.13 0.000157 -0.10 -0.22
|
|
60. D(C 10,C 4,C 3,H 14) 0.01 0.000006 -0.01 0.01
|
|
61. D(C 5,C 4,C 3,H 14) 179.94 0.000118 -0.12 179.82
|
|
62. D(C 5,C 4,C 3,C 2) 0.02 -0.000000 -0.01 0.01
|
|
63. D(C 10,C 4,C 3,C 2) -179.91 -0.000113 0.10 -179.81
|
|
64. D(C 6,C 5,C 4,C 3) -179.92 -0.000059 0.04 -179.89
|
|
65. D(H 15,C 5,C 4,C 10) 179.97 0.000064 -0.07 179.91
|
|
66. D(H 15,C 5,C 4,C 3) 0.05 -0.000052 0.04 0.09
|
|
67. D(C 6,C 5,C 4,C 10) 0.00 0.000058 -0.07 -0.07
|
|
68. D(H 16,C 6,C 5,H 15) 0.04 -0.000067 0.06 0.10
|
|
69. D(H 16,C 6,C 5,C 4) -179.99 -0.000059 0.06 -179.92
|
|
70. D(C 7,C 6,C 5,H 15) 179.83 0.000182 -0.16 179.67
|
|
71. D(C 7,C 6,C 5,C 4) -0.20 0.000191 -0.15 -0.35
|
|
72. D(H 17,C 7,C 6,H 16) -0.11 0.000084 -0.06 -0.18
|
|
73. D(H 17,C 7,C 6,C 5) -179.91 -0.000168 0.15 -179.76
|
|
74. D(C 8,C 7,C 6,H 16) 179.99 0.000016 -0.01 179.97
|
|
75. D(C 8,C 7,C 6,C 5) 0.20 -0.000237 0.20 0.39
|
|
76. D(C 10,C 8,C 7,H 17) -179.90 -0.000047 0.03 -179.87
|
|
77. D(C 10,C 8,C 7,C 6) -0.00 0.000021 -0.02 -0.02
|
|
78. D(O 9,C 8,C 7,H 17) -0.68 0.000608 -0.51 -1.19
|
|
79. D(O 9,C 8,C 7,C 6) 179.22 0.000676 -0.56 178.67
|
|
80. D(H 18,O 9,C 8,C 7) 147.91 -0.004015 4.22 152.13
|
|
81. D(H 18,O 9,C 8,C 10) -32.88 -0.003308 3.68 -29.20
|
|
82. D(H 19,C 10,C 8,O 9) 0.51 -0.000428 0.30 0.81
|
|
83. D(C 4,C 10,C 8,O 9) -179.40 -0.000498 0.34 -179.05
|
|
84. D(C 4,C 10,C 8,C 7) -0.20 0.000230 -0.21 -0.40
|
|
85. D(H 19,C 10,C 4,C 5) -179.71 -0.000343 0.29 -179.42
|
|
86. D(H 19,C 10,C 4,C 3) 0.22 -0.000235 0.19 0.40
|
|
87. D(H 19,C 10,C 8,C 7) 179.71 0.000301 -0.25 179.46
|
|
88. D(C 8,C 10,C 4,C 5) 0.19 -0.000271 0.25 0.44
|
|
89. D(C 8,C 10,C 4,C 3) -179.88 -0.000164 0.14 -179.74
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.599 %)
|
|
Internal coordinates : 0.000 s ( 0.775 %)
|
|
B/P matrices and projection : 0.001 s (29.115 %)
|
|
Hessian update/contruction : 0.000 s ( 8.706 %)
|
|
Making the step : 0.001 s (44.484 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.714 %)
|
|
Storing new data : 0.000 s ( 0.775 %)
|
|
Checking convergence : 0.000 s ( 0.987 %)
|
|
Final printing : 0.000 s (11.808 %)
|
|
Total time : 0.003 s
|
|
|
|
Time for energy+gradient : 6.453 s
|
|
Time for complete geometry iter : 6.966 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 3 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.595800 0.361397 -0.156325
|
|
C 3.558051 -0.501997 -0.046064
|
|
C 2.246964 0.167969 -0.098734
|
|
C 1.101651 -0.560857 -0.005680
|
|
C -0.268454 -0.047886 -0.026999
|
|
C -0.585385 1.329404 -0.152627
|
|
C -1.921971 1.744661 -0.162765
|
|
C -2.981382 0.826122 -0.057958
|
|
C -2.679108 -0.544439 0.068373
|
|
O -3.712595 -1.418016 0.196313
|
|
C -1.338582 -0.967756 0.087047
|
|
O 3.710901 -1.708705 0.078247
|
|
H 5.386885 -0.011968 0.263661
|
|
H 2.232952 1.265929 -0.207280
|
|
H 1.236456 -1.652271 0.099299
|
|
H 0.201473 2.094163 -0.243453
|
|
H -2.160056 2.815945 -0.261958
|
|
H -4.034060 1.144500 -0.069203
|
|
H -3.475825 -2.293100 -0.150326
|
|
H -1.113715 -2.043092 0.195524
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.684803 0.682941 -0.295412
|
|
1 C 6.0000 0 12.011 6.723742 -0.948637 -0.087047
|
|
2 C 6.0000 0 12.011 4.246147 0.317416 -0.186580
|
|
3 C 6.0000 0 12.011 2.081818 -1.059866 -0.010734
|
|
4 C 6.0000 0 12.011 -0.507305 -0.090491 -0.051020
|
|
5 C 6.0000 0 12.011 -1.106217 2.512209 -0.288423
|
|
6 C 6.0000 0 12.011 -3.631999 3.296931 -0.307581
|
|
7 C 6.0000 0 12.011 -5.633995 1.561144 -0.109524
|
|
8 C 6.0000 0 12.011 -5.062780 -1.028841 0.129206
|
|
9 O 8.0000 0 15.999 -7.015788 -2.679662 0.370978
|
|
10 C 6.0000 0 12.011 -2.529554 -1.828793 0.164496
|
|
11 O 8.0000 0 15.999 7.012587 -3.228985 0.147865
|
|
12 H 1.0000 0 1.008 10.179737 -0.022617 0.498247
|
|
13 H 1.0000 0 1.008 4.219668 2.392258 -0.391703
|
|
14 H 1.0000 0 1.008 2.336563 -3.122340 0.187648
|
|
15 H 1.0000 0 1.008 0.380729 3.957394 -0.460059
|
|
16 H 1.0000 0 1.008 -4.081914 5.321365 -0.495028
|
|
17 H 1.0000 0 1.008 -7.623269 2.162791 -0.130775
|
|
18 H 1.0000 0 1.008 -6.568358 -4.333331 -0.284074
|
|
19 H 1.0000 0 1.008 -2.104617 -3.860885 0.369488
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.354447568105 0.00000000 0.00000000
|
|
C 2 1 0 1.473287986924 112.89479211 0.00000000
|
|
C 3 2 1 1.360731103630 120.19957162 179.79620256
|
|
C 4 3 2 1.463140976561 126.82618156 179.32298831
|
|
C 5 4 3 1.418856204053 123.42067705 0.00000000
|
|
C 6 5 4 1.399644380291 120.12871152 180.11737438
|
|
C 7 6 5 1.406075922309 121.67844609 359.64834037
|
|
C 8 7 6 1.409172377079 118.71334460 0.39583375
|
|
O 9 8 7 1.359265228872 118.06140243 178.67583644
|
|
C 9 8 7 1.405899676232 119.90552072 0.00000000
|
|
O 2 1 3 1.222686152230 122.79373696 179.72959869
|
|
H 1 2 3 0.970364074789 110.12802461 154.71016535
|
|
H 3 2 1 1.103400910328 117.86029296 359.36101684
|
|
H 4 3 2 1.104707578437 115.65539472 359.50533229
|
|
H 6 5 4 1.101022851234 121.46050834 0.08995998
|
|
H 7 6 5 1.101895166270 119.69819828 180.07673796
|
|
H 8 7 6 1.099828048175 122.09214444 180.24769038
|
|
H 10 9 8 0.970561889170 111.12231110 152.13512437
|
|
H 11 9 8 1.103938729260 119.26353700 179.45770979
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.559534966473 0.00000000 0.00000000
|
|
C 2 1 0 2.784110811683 112.89479211 0.00000000
|
|
C 3 2 1 2.571409127770 120.19957162 179.79620256
|
|
C 4 3 2 2.764935741018 126.82618156 179.32298831
|
|
C 5 4 3 2.681249649075 123.42067705 0.00000000
|
|
C 6 5 4 2.644944563632 120.12871152 180.11737438
|
|
C 7 6 5 2.657098416665 121.67844609 359.64834037
|
|
C 8 7 6 2.662949868167 118.71334460 0.39583375
|
|
O 9 8 7 2.568639025931 118.06140243 178.67583644
|
|
C 9 8 7 2.656765359846 119.90552072 0.00000000
|
|
O 2 1 3 2.310541975452 122.79373696 179.72959869
|
|
H 1 2 3 1.833722351547 110.12802461 154.71016535
|
|
H 3 2 1 2.085125536439 117.86029296 359.36101684
|
|
H 4 3 2 2.087594781313 115.65539472 359.50533229
|
|
H 6 5 4 2.080631656022 121.46050834 0.08995998
|
|
H 7 6 5 2.082280092542 119.69819828 180.07673796
|
|
H 8 7 6 2.078373805457 122.09214444 180.24769038
|
|
H 10 9 8 1.834096166552 111.12231110 152.13512437
|
|
H 11 9 8 2.086141866931 119.26353700 179.45770979
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3825
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9843
|
|
la=0 lb=0: 1145 shell pairs
|
|
la=1 lb=0: 1394 shell pairs
|
|
la=1 lb=1: 445 shell pairs
|
|
la=2 lb=0: 484 shell pairs
|
|
la=2 lb=1: 301 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.61
|
|
MB left = 4087.39
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.793475906718 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.834e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 98042
|
|
Total number of batches ... 1542
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4902
|
|
Grids setup in 0.5 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -572.3577881902049285 0.00e+00 1.44e-03 1.19e-02 2.47e-02 0.700 0.2
|
|
2 -572.3594556404189007 -1.67e-03 1.23e-03 1.07e-02 1.79e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -572.3606560896257633 -1.20e-03 8.89e-04 7.73e-03 1.27e-02 0.700 0.1
|
|
4 -572.3614747891238039 -8.19e-04 2.15e-03 1.84e-02 8.82e-03 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -572.3634360149881104 -1.96e-03 1.60e-04 1.98e-03 1.04e-03 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -572.3634383856863224 -2.37e-06 2.14e-04 2.42e-03 2.95e-04 0.2
|
|
7 -572.3634190228210628 1.94e-05 1.65e-04 2.06e-03 9.77e-04 0.2
|
|
8 -572.3634413672555183 -2.23e-05 9.03e-05 7.85e-04 1.11e-04 0.2
|
|
9 -572.3634397959201578 1.57e-06 6.14e-05 4.49e-04 1.81e-04 0.2
|
|
10 -572.3634419328006970 -2.14e-06 3.00e-05 3.09e-04 5.18e-05 0.2
|
|
11 -572.3634416439331289 2.89e-07 2.10e-05 2.46e-04 1.20e-04 0.2
|
|
12 -572.3634419895938663 -3.46e-07 7.85e-06 6.79e-05 9.22e-06 0.1
|
|
13 -572.3634419722125131 1.74e-08 5.49e-06 4.47e-05 2.55e-05 0.2
|
|
14 -572.3634419899995009 -1.78e-08 2.45e-06 2.35e-05 3.39e-06 0.2
|
|
15 -572.3634419842062471 5.79e-09 1.74e-06 1.70e-05 7.44e-06 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 15 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.36344199064183 Eh -15574.80106 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 614.79347590671773 Eh 16729.38098 eV
|
|
Electronic Energy : -1187.15691789735956 Eh -32304.18205 eV
|
|
One Electron Energy: -1998.32951614575086 Eh -54377.31062 eV
|
|
Two Electron Energy: 811.17259824839118 Eh 22073.12857 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.42004845679480 Eh -31005.19579 eV
|
|
Kinetic Energy : 567.05660646615297 Eh 15430.39473 eV
|
|
Virial Ratio : 2.00935856396694
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000013738214 electrons
|
|
N(Beta) : 43.000013738214 electrons
|
|
N(Total) : 86.000027476428 electrons
|
|
E(X) : -73.862379097503 Eh
|
|
E(C) : -2.892762771589 Eh
|
|
E(XC) : -76.755141869092 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -5.7933e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.6969e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.7399e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.0434e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 7.4379e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.1544e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 2 sec
|
|
Finished LeanSCF after 2.9 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021031173
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.384473163320
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
|
|
XC gradient ... done ( 0.7 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : 0.000260639 0.000099081 -0.000011815
|
|
2 C : 0.000275805 -0.000043521 0.000002153
|
|
3 C : 0.000302715 0.000029784 -0.000013368
|
|
4 C : 0.000168375 -0.000154394 0.000009048
|
|
5 C : 0.000033950 -0.000013179 0.000001235
|
|
6 C : -0.000020943 0.000322507 -0.000030657
|
|
7 C : -0.000162809 0.000385189 -0.000033016
|
|
8 C : -0.000290698 0.000148937 -0.000006093
|
|
9 C : -0.000294827 -0.000132629 0.000018749
|
|
10 O : -0.000291825 -0.000265398 0.000025271
|
|
11 C : -0.000131196 -0.000260168 0.000030784
|
|
12 O : 0.000185373 -0.000197960 0.000016538
|
|
13 H : 0.000035301 0.000002954 0.000000975
|
|
14 H : 0.000089971 0.000060305 -0.000009602
|
|
15 H : 0.000055086 -0.000084480 0.000006720
|
|
16 H : 0.000014873 0.000134855 -0.000013489
|
|
17 H : -0.000034848 0.000116248 -0.000010327
|
|
18 H : -0.000107151 0.000043579 -0.000001322
|
|
19 H : -0.000067442 -0.000055115 0.000001358
|
|
20 H : -0.000020350 -0.000136595 0.000016858
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0010991171
|
|
RMS gradient ... 0.0001418954
|
|
MAX gradient ... 0.0003851889
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.005906984 -0.020108001 -0.003504819
|
|
2 C : 0.000308157 0.013204521 0.000356719
|
|
3 C : 0.004650220 -0.004674486 0.003921731
|
|
4 C : -0.002118194 -0.003506528 0.000528313
|
|
5 C : 0.001732979 -0.000539206 0.000134971
|
|
6 C : 0.001088766 -0.001435886 0.000022408
|
|
7 C : 0.003142432 -0.000389541 -0.000457994
|
|
8 C : -0.004863641 0.000503702 -0.001682908
|
|
9 C : -0.001519668 0.001444039 0.000742504
|
|
10 O : 0.009367895 -0.003966623 0.001314874
|
|
11 C : -0.002741611 0.000935974 0.001433790
|
|
12 O : -0.002005470 0.000350888 -0.004118589
|
|
13 H : -0.005460871 0.011111250 0.003474734
|
|
14 H : -0.001023553 0.001811604 -0.000306942
|
|
15 H : 0.001005857 -0.000106397 -0.000000465
|
|
16 H : -0.000800161 0.002630386 -0.000226104
|
|
17 H : -0.000902691 0.000477829 0.000025900
|
|
18 H : -0.000531172 0.000138692 0.000214079
|
|
19 H : -0.005377442 0.003045314 -0.001799810
|
|
20 H : 0.000141183 -0.000927531 -0.000072391
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000392357 -0.0000853366 -0.0004316349
|
|
|
|
Norm of the Cartesian gradient ... 0.0333074256
|
|
RMS gradient ... 0.0042999702
|
|
MAX gradient ... 0.0201080007
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 1.069 sec
|
|
|
|
Densities .... 0.001 sec ( 0.1%)
|
|
One electron gradient .... 0.038 sec ( 3.5%)
|
|
RI-J Coulomb gradient .... 0.238 sec ( 22.2%)
|
|
XC gradient .... 0.736 sec ( 68.9%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 20
|
|
Number of internal coordinates .... 89
|
|
Current Energy .... -572.384473163 Eh
|
|
Current gradient norm .... 0.033307426 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.450
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.892986385
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.007760548 0.015139125 0.017685978 0.019052726 0.021334709
|
|
Length of the computed step .... 0.504020761
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.014139
|
|
iter: 5 x= -0.006950 g= 42.003231 f(x)= 0.229210
|
|
iter: 10 x= -0.011013 g= 13.312680 f(x)= 0.000000
|
|
The output lambda is .... -0.011013 (11 iterations)
|
|
The final length of the internal step .... 0.450000000
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0476999046
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0601284442 RMS(Int)= 0.6674862922
|
|
Iter 5: RMS(Cart)= 0.0000411420 RMS(Int)= 0.0000311967
|
|
Iter 10: RMS(Cart)= 0.0000000630 RMS(Int)= 0.0000000512
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.004626528
|
|
Previously predicted energy change .... -0.008085696
|
|
Actually observed energy change .... -0.008722517
|
|
Ratio of predicted to observed change .... 1.078758893
|
|
New trust radius .... 0.675000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0087225168 0.0000050000 NO
|
|
RMS gradient 0.0024792550 0.0001000000 NO
|
|
MAX gradient 0.0099733111 0.0003000000 NO
|
|
RMS step 0.0476999046 0.0020000000 NO
|
|
MAX step 0.2801858428 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0068 Max(Angles) 3.49
|
|
Max(Dihed) 16.05 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3544 -0.005384 0.0030 1.3574
|
|
2. B(C 2,C 1) 1.4733 -0.003329 0.0062 1.4795
|
|
3. B(C 3,C 2) 1.3607 0.002934 0.0033 1.3640
|
|
4. B(C 4,C 3) 1.4631 0.001853 0.0006 1.4637
|
|
5. B(C 5,C 4) 1.4189 0.002158 0.0027 1.4216
|
|
6. B(C 6,C 5) 1.3996 0.001158 0.0008 1.4004
|
|
7. B(C 7,C 6) 1.4061 0.001923 0.0012 1.4073
|
|
8. B(C 8,C 7) 1.4092 0.000509 0.0021 1.4113
|
|
9. B(O 9,C 8) 1.3593 -0.002486 -0.0017 1.3576
|
|
10. B(C 10,C 8) 1.4059 -0.000114 0.0034 1.4093
|
|
11. B(C 10,C 4) 1.4157 0.001500 0.0026 1.4184
|
|
12. B(O 11,C 1) 1.2227 -0.001020 -0.0044 1.2183
|
|
13. B(H 12,O 0) 0.9704 -0.007226 0.0068 0.9771
|
|
14. B(H 13,C 2) 1.1034 0.001849 0.0018 1.1052
|
|
15. B(H 14,C 3) 1.1047 0.000227 0.0008 1.1055
|
|
16. B(H 15,C 5) 1.1010 0.001272 0.0016 1.1026
|
|
17. B(H 16,C 6) 1.1019 0.000656 -0.0001 1.1018
|
|
18. B(H 17,C 7) 1.0998 0.000546 0.0012 1.1010
|
|
19. B(H 18,O 9) 0.9706 -0.003410 0.0022 0.9728
|
|
20. B(H 19,C 10) 1.1039 0.000927 0.0013 1.1052
|
|
21. A(C 1,O 0,H 12) 110.13 0.009973 -3.49 106.63
|
|
22. A(C 2,C 1,O 11) 124.31 -0.005066 1.48 125.80
|
|
23. A(O 0,C 1,O 11) 122.79 -0.000872 0.90 123.69
|
|
24. A(O 0,C 1,C 2) 112.89 0.005939 -2.38 110.52
|
|
25. A(C 3,C 2,H 13) 121.94 -0.001313 0.39 122.33
|
|
26. A(C 1,C 2,H 13) 117.86 0.000773 -0.25 117.61
|
|
27. A(C 1,C 2,C 3) 120.20 0.000541 -0.14 120.06
|
|
28. A(C 2,C 3,C 4) 126.83 -0.002220 0.74 127.57
|
|
29. A(C 2,C 3,H 14) 115.66 0.000079 -0.03 115.63
|
|
30. A(C 4,C 3,H 14) 117.52 0.002141 -0.71 116.80
|
|
31. A(C 5,C 4,C 10) 117.97 -0.001994 0.53 118.50
|
|
32. A(C 3,C 4,C 10) 118.61 0.001311 -0.50 118.11
|
|
33. A(C 3,C 4,C 5) 123.42 0.000684 -0.03 123.39
|
|
34. A(C 4,C 5,C 6) 120.13 0.000241 -0.10 120.03
|
|
35. A(C 6,C 5,H 15) 118.41 -0.002668 0.74 119.16
|
|
36. A(C 4,C 5,H 15) 121.46 0.002427 -0.65 120.81
|
|
37. A(C 7,C 6,H 16) 118.62 -0.001587 0.52 119.14
|
|
38. A(C 5,C 6,C 7) 121.68 0.001541 -0.48 121.20
|
|
39. A(C 5,C 6,H 16) 119.70 0.000046 -0.04 119.65
|
|
40. A(C 6,C 7,C 8) 118.71 -0.002572 0.76 119.47
|
|
41. A(C 8,C 7,H 17) 119.19 0.001237 -0.35 118.85
|
|
42. A(C 6,C 7,H 17) 122.09 0.001335 -0.41 121.68
|
|
43. A(O 9,C 8,C 10) 122.02 -0.001639 0.50 122.52
|
|
44. A(C 7,C 8,C 10) 119.91 0.001695 -0.32 119.58
|
|
45. A(C 7,C 8,O 9) 118.06 -0.000051 -0.18 117.89
|
|
46. A(C 8,O 9,H 18) 111.12 0.006275 -2.41 108.71
|
|
47. A(C 8,C 10,H 19) 119.26 -0.000590 0.16 119.43
|
|
48. A(C 4,C 10,H 19) 119.13 -0.000500 0.23 119.36
|
|
49. A(C 4,C 10,C 8) 121.60 0.001090 -0.39 121.21
|
|
50. D(O 11,C 1,O 0,H 12) -25.56 -0.007866 15.82 -9.74
|
|
51. D(C 2,C 1,O 0,H 12) 154.71 -0.007884 16.05 170.76
|
|
52. D(H 13,C 2,C 1,O 0) -0.64 0.000152 -0.35 -0.99
|
|
53. D(C 3,C 2,C 1,O 0) 179.80 -0.000019 -0.07 179.73
|
|
54. D(C 3,C 2,C 1,O 11) 0.07 -0.000052 0.17 0.25
|
|
55. D(H 13,C 2,C 1,O 11) 179.64 0.000119 -0.11 179.53
|
|
56. D(C 4,C 3,C 2,C 1) 179.32 0.000234 -0.34 178.99
|
|
57. D(H 14,C 3,C 2,C 1) -0.49 0.000152 -0.21 -0.70
|
|
58. D(H 14,C 3,C 2,H 13) 179.96 -0.000037 0.08 180.04
|
|
59. D(C 4,C 3,C 2,H 13) -0.22 0.000046 -0.04 -0.27
|
|
60. D(C 10,C 4,C 3,H 14) 0.01 0.000009 -0.01 -0.00
|
|
61. D(C 5,C 4,C 3,H 14) 179.82 0.000086 -0.15 179.67
|
|
62. D(C 5,C 4,C 3,C 2) 0.01 0.000006 -0.02 -0.02
|
|
63. D(C 10,C 4,C 3,C 2) -179.81 -0.000071 0.12 -179.69
|
|
64. D(C 6,C 5,C 4,C 3) -179.88 -0.000015 0.02 -179.86
|
|
65. D(H 15,C 5,C 4,C 10) 179.90 0.000052 -0.09 179.81
|
|
66. D(H 15,C 5,C 4,C 3) 0.09 -0.000030 0.05 0.14
|
|
67. D(C 6,C 5,C 4,C 10) -0.07 0.000067 -0.12 -0.19
|
|
68. D(H 16,C 6,C 5,H 15) 0.10 -0.000041 0.07 0.17
|
|
69. D(H 16,C 6,C 5,C 4) -179.92 -0.000054 0.10 -179.83
|
|
70. D(C 7,C 6,C 5,H 15) 179.67 0.000082 -0.14 179.54
|
|
71. D(C 7,C 6,C 5,C 4) -0.35 0.000069 -0.11 -0.46
|
|
72. D(H 17,C 7,C 6,H 16) -0.18 0.000006 -0.00 -0.18
|
|
73. D(H 17,C 7,C 6,C 5) -179.75 -0.000123 0.20 -179.55
|
|
74. D(C 8,C 7,C 6,H 16) 179.97 0.000005 -0.00 179.97
|
|
75. D(C 8,C 7,C 6,C 5) 0.40 -0.000123 0.20 0.60
|
|
76. D(C 10,C 8,C 7,H 17) -179.88 0.000034 -0.06 -179.94
|
|
77. D(C 10,C 8,C 7,C 6) -0.02 0.000035 -0.06 -0.08
|
|
78. D(O 9,C 8,C 7,H 17) -1.18 0.000244 -0.43 -1.61
|
|
79. D(O 9,C 8,C 7,C 6) 178.68 0.000245 -0.42 178.25
|
|
80. D(H 18,O 9,C 8,C 7) 152.14 -0.003764 8.00 160.13
|
|
81. D(H 18,O 9,C 8,C 10) -29.20 -0.003503 7.62 -21.58
|
|
82. D(H 19,C 10,C 8,O 9) 0.81 -0.000115 0.17 0.98
|
|
83. D(C 4,C 10,C 8,O 9) -179.04 -0.000139 0.21 -178.84
|
|
84. D(C 4,C 10,C 8,C 7) -0.40 0.000103 -0.18 -0.58
|
|
85. D(H 19,C 10,C 4,C 5) -179.42 -0.000184 0.30 -179.11
|
|
86. D(H 19,C 10,C 4,C 3) 0.41 -0.000107 0.17 0.58
|
|
87. D(H 19,C 10,C 8,C 7) 179.46 0.000128 -0.22 179.24
|
|
88. D(C 8,C 10,C 4,C 5) 0.44 -0.000160 0.26 0.71
|
|
89. D(C 8,C 10,C 4,C 3) -179.73 -0.000083 0.13 -179.61
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.888 %)
|
|
Internal coordinates : 0.000 s ( 0.827 %)
|
|
B/P matrices and projection : 0.001 s (27.618 %)
|
|
Hessian update/contruction : 0.000 s (11.329 %)
|
|
Making the step : 0.001 s (41.764 %)
|
|
Converting the step to Cartesian: 0.000 s ( 4.072 %)
|
|
Storing new data : 0.000 s ( 1.102 %)
|
|
Checking convergence : 0.000 s ( 1.286 %)
|
|
Final printing : 0.000 s (10.961 %)
|
|
Total time : 0.003 s
|
|
|
|
Time for energy+gradient : 6.688 s
|
|
Time for complete geometry iter : 7.370 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 4 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.573675 0.385496 -0.101423
|
|
C 3.558840 -0.510563 -0.002695
|
|
C 2.251000 0.177596 -0.071969
|
|
C 1.095116 -0.542714 0.002816
|
|
C -0.277022 -0.033914 -0.027380
|
|
C -0.597224 1.346176 -0.144115
|
|
C -1.936242 1.755803 -0.163035
|
|
C -2.985594 0.821976 -0.077755
|
|
C -2.684645 -0.551659 0.041603
|
|
O -3.720947 -1.420909 0.157836
|
|
C -1.338908 -0.968930 0.072018
|
|
O 3.726763 -1.711354 0.115848
|
|
H 5.396988 -0.101118 0.099005
|
|
H 2.256005 1.278225 -0.172380
|
|
H 1.219045 -1.636705 0.102396
|
|
H 0.198118 2.106002 -0.220694
|
|
H -2.177379 2.826810 -0.256636
|
|
H -4.041062 1.134593 -0.099290
|
|
H -3.410464 -2.310725 -0.083298
|
|
H -1.106064 -2.044085 0.178241
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.642992 0.728481 -0.191662
|
|
1 C 6.0000 0 12.011 6.725233 -0.964824 -0.005092
|
|
2 C 6.0000 0 12.011 4.253774 0.335609 -0.136002
|
|
3 C 6.0000 0 12.011 2.069470 -1.025580 0.005321
|
|
4 C 6.0000 0 12.011 -0.523496 -0.064088 -0.051740
|
|
5 C 6.0000 0 12.011 -1.128589 2.543904 -0.272338
|
|
6 C 6.0000 0 12.011 -3.658967 3.317987 -0.308092
|
|
7 C 6.0000 0 12.011 -5.641955 1.553309 -0.146935
|
|
8 C 6.0000 0 12.011 -5.073245 -1.042485 0.078619
|
|
9 O 8.0000 0 15.999 -7.031571 -2.685129 0.298268
|
|
10 C 6.0000 0 12.011 -2.530169 -1.831013 0.136094
|
|
11 O 8.0000 0 15.999 7.042561 -3.233991 0.218921
|
|
12 H 1.0000 0 1.008 10.198830 -0.191085 0.187093
|
|
13 H 1.0000 0 1.008 4.263231 2.415496 -0.325750
|
|
14 H 1.0000 0 1.008 2.303661 -3.092924 0.193501
|
|
15 H 1.0000 0 1.008 0.374388 3.979768 -0.417051
|
|
16 H 1.0000 0 1.008 -4.114649 5.341897 -0.484973
|
|
17 H 1.0000 0 1.008 -7.636501 2.144071 -0.187631
|
|
18 H 1.0000 0 1.008 -6.444842 -4.366638 -0.157411
|
|
19 H 1.0000 0 1.008 -2.090157 -3.862761 0.336826
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.357408023216 0.00000000 0.00000000
|
|
C 2 1 0 1.479461730400 110.51440342 0.00000000
|
|
C 3 2 1 1.364004028078 120.06055924 179.72749381
|
|
C 4 3 2 1.463746074604 127.56713575 178.98505379
|
|
C 5 4 3 1.421550290045 123.38815834 0.00000000
|
|
C 6 5 4 1.400400874991 120.03046824 180.14075778
|
|
C 7 6 5 1.407283029005 121.20202460 359.53942542
|
|
C 8 7 6 1.411272214780 119.47129545 0.59801480
|
|
O 9 8 7 1.357581461364 117.88367353 178.25629826
|
|
C 9 8 7 1.409272607447 119.58081587 359.92065669
|
|
O 2 1 3 1.218257543782 123.68908702 179.49588874
|
|
H 1 2 3 0.977143924522 106.63484044 170.76382373
|
|
H 3 2 1 1.105210821354 117.61089295 359.01311452
|
|
H 4 3 2 1.105482470996 115.62859254 359.29609554
|
|
H 6 5 4 1.102618722672 120.81312137 0.14223050
|
|
H 7 6 5 1.101800329839 119.65284069 180.17385579
|
|
H 8 7 6 1.101002624544 121.68314803 180.45356455
|
|
H 10 9 8 0.972789099189 108.71262430 160.13648001
|
|
H 11 9 8 1.105195774117 119.42599554 179.24176118
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.565129415865 0.00000000 0.00000000
|
|
C 2 1 0 2.795777496073 110.51440342 0.00000000
|
|
C 3 2 1 2.577594058632 120.06055924 179.72749381
|
|
C 4 3 2 2.766079210604 127.56713575 178.98505379
|
|
C 5 4 3 2.686340733782 123.38815834 0.00000000
|
|
C 6 5 4 2.646374131436 120.03046824 180.14075778
|
|
C 7 6 5 2.659379517735 121.20202460 359.53942542
|
|
C 8 7 6 2.666917986346 119.47129545 0.59801480
|
|
O 9 8 7 2.565457166466 117.88367353 178.25629826
|
|
C 9 8 7 2.663139276111 119.58081587 359.92065669
|
|
O 2 1 3 2.302173118331 123.68908702 179.49588874
|
|
H 1 2 3 1.846534410771 106.63484044 170.76382373
|
|
H 3 2 1 2.088545772605 117.61089295 359.01311452
|
|
H 4 3 2 2.089059116033 115.62859254 359.29609554
|
|
H 6 5 4 2.083647415985 120.81312137 0.14223050
|
|
H 7 6 5 2.082100877659 119.65284069 180.17385579
|
|
H 8 7 6 2.080593433117 121.68314803 180.45356455
|
|
H 10 9 8 1.838304983531 108.71262430 160.13648001
|
|
H 11 9 8 2.088517337448 119.42599554 179.24176118
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3824
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9832
|
|
la=0 lb=0: 1144 shell pairs
|
|
la=1 lb=0: 1394 shell pairs
|
|
la=1 lb=1: 445 shell pairs
|
|
la=2 lb=0: 484 shell pairs
|
|
la=2 lb=1: 301 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.61
|
|
MB left = 4087.39
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.171257982034 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.870e-04
|
|
Time for diagonalization ... 0.007 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.002 sec
|
|
Total time needed ... 0.010 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 98043
|
|
Total number of batches ... 1541
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4902
|
|
Grids setup in 0.5 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.7 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -572.3564576708620280 0.00e+00 1.55e-03 2.93e-02 6.05e-02 0.700 0.3
|
|
2 -572.3599137604919633 -3.46e-03 1.33e-03 2.61e-02 4.39e-02 0.700 0.3
|
|
***Turning on AO-DIIS***
|
|
3 -572.3624615442743107 -2.55e-03 9.91e-04 1.91e-02 3.14e-02 0.700 0.2
|
|
4 -572.3642238547131456 -1.76e-03 2.39e-03 4.53e-02 2.21e-02 0.000 0.2
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -572.3683678936467913 -4.14e-03 1.83e-04 2.42e-03 2.09e-03 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -572.3683670733632880 8.20e-07 4.19e-04 6.56e-03 7.10e-04 0.3
|
|
7 -572.3682822598148050 8.48e-05 3.29e-04 5.02e-03 2.37e-03 0.1
|
|
8 -572.3683766482099600 -9.44e-05 3.51e-05 2.92e-04 3.35e-05 0.2
|
|
9 -572.3683764534073362 1.95e-07 2.14e-05 2.03e-04 8.23e-05 0.1
|
|
10 -572.3683767345607976 -2.81e-07 1.27e-05 8.28e-05 2.39e-05 0.2
|
|
11 -572.3683767012901171 3.33e-08 8.29e-06 6.52e-05 4.22e-05 0.2
|
|
12 -572.3683767473542048 -4.61e-08 3.61e-06 2.82e-05 4.16e-06 0.2
|
|
13 -572.3683767395834820 7.77e-09 2.21e-06 1.84e-05 7.02e-06 0.2
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.36837674444268 Eh -15574.93535 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 614.17125798203369 Eh 16712.44957 eV
|
|
Electronic Energy : -1186.53963472647638 Eh -32287.38492 eV
|
|
One Electron Energy: -1997.02544830930810 Eh -54341.82513 eV
|
|
Two Electron Energy: 810.48581358283172 Eh 22054.44021 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.38303179516652 Eh -31004.18852 eV
|
|
Kinetic Energy : 567.01465505072383 Eh 15429.25317 eV
|
|
Virial Ratio : 2.00944194589334
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000016416056 electrons
|
|
N(Beta) : 43.000016416056 electrons
|
|
N(Total) : 86.000032832112 electrons
|
|
E(X) : -73.847351624706 Eh
|
|
E(C) : -2.891996239953 Eh
|
|
E(XC) : -76.739347864659 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -7.7707e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.8434e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.2060e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.0896e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 7.0247e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 7.4684e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 3 sec
|
|
Finished LeanSCF after 3.3 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021002431
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.389379175025
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
|
|
XC gradient ... done ( 1.0 sec)
|
|
Dispersion correction ... done ( 0.1 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : 0.000259331 0.000099726 -0.000009843
|
|
2 C : 0.000275273 -0.000044081 0.000003812
|
|
3 C : 0.000304426 0.000031491 -0.000008952
|
|
4 C : 0.000165413 -0.000150999 0.000008909
|
|
5 C : 0.000034020 -0.000011263 0.000000311
|
|
6 C : -0.000022286 0.000325489 -0.000028738
|
|
7 C : -0.000162617 0.000386203 -0.000031928
|
|
8 C : -0.000290543 0.000147375 -0.000009000
|
|
9 C : -0.000295354 -0.000135913 0.000014716
|
|
10 O : -0.000288744 -0.000266758 0.000022491
|
|
11 C : -0.000128740 -0.000263482 0.000026905
|
|
12 O : 0.000188363 -0.000198770 0.000018831
|
|
13 H : 0.000031626 0.000002592 -0.000000061
|
|
14 H : 0.000091985 0.000060094 -0.000007532
|
|
15 H : 0.000053554 -0.000083968 0.000006618
|
|
16 H : 0.000014854 0.000134527 -0.000012127
|
|
17 H : -0.000034892 0.000115804 -0.000009658
|
|
18 H : -0.000107318 0.000042534 -0.000002464
|
|
19 H : -0.000069374 -0.000054120 0.000002410
|
|
20 H : -0.000018977 -0.000136480 0.000015300
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011000049
|
|
RMS gradient ... 0.0001420100
|
|
MAX gradient ... 0.0003862032
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : -0.001851559 -0.004672112 -0.004114281
|
|
2 C : 0.006811551 -0.003718364 0.003193610
|
|
3 C : 0.008038058 0.000709283 0.000657455
|
|
4 C : -0.004736673 -0.004360116 0.000246147
|
|
5 C : 0.001784435 -0.000478123 0.000318221
|
|
6 C : -0.000260365 0.001135099 -0.000165823
|
|
7 C : 0.001828128 0.002538957 0.000049139
|
|
8 C : -0.003066818 -0.000654908 -0.001140424
|
|
9 C : -0.003980061 -0.003773337 -0.001319874
|
|
10 O : 0.004113460 -0.000232816 0.003536602
|
|
11 C : -0.000350647 -0.001814808 0.001671572
|
|
12 O : -0.003278933 0.004089246 -0.002595813
|
|
13 H : -0.002739316 0.003634122 0.002842126
|
|
14 H : -0.000739583 0.003224091 -0.000290534
|
|
15 H : 0.000379264 -0.000501919 -0.000053504
|
|
16 H : 0.000645868 0.002661625 -0.000266788
|
|
17 H : -0.000206975 0.000743302 -0.000111653
|
|
18 H : -0.001021489 0.000340091 -0.000005957
|
|
19 H : -0.001296424 0.002744791 -0.002609013
|
|
20 H : -0.000071920 -0.001614106 0.000158790
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000470574 -0.0001084951 -0.0004589195
|
|
|
|
Norm of the Cartesian gradient ... 0.0203818227
|
|
RMS gradient ... 0.0026312820
|
|
MAX gradient ... 0.0080380581
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 1.390 sec
|
|
|
|
Densities .... 0.001 sec ( 0.1%)
|
|
One electron gradient .... 0.046 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 0.214 sec ( 15.4%)
|
|
XC gradient .... 1.049 sec ( 75.5%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 20
|
|
Number of internal coordinates .... 89
|
|
Current Energy .... -572.389379175 Eh
|
|
Current gradient norm .... 0.020381823 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.675
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.941150028
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.002690577 0.015137771 0.016932917 0.018131267 0.019052937
|
|
Length of the computed step .... 0.359123497
|
|
The final length of the internal step .... 0.359123497
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0380670146
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0457104392 RMS(Int)= 1.3227585512
|
|
Iter 5: RMS(Cart)= 0.0000045912 RMS(Int)= 0.0000037264
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.001518790
|
|
Previously predicted energy change .... -0.004626528
|
|
Actually observed energy change .... -0.004906012
|
|
Ratio of predicted to observed change .... 1.060408999
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0049060117 0.0000050000 NO
|
|
RMS gradient 0.0018525321 0.0001000000 NO
|
|
MAX gradient 0.0070446686 0.0003000000 NO
|
|
RMS step 0.0380670146 0.0020000000 NO
|
|
MAX step 0.2030399156 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0040 Max(Angles) 1.43
|
|
Max(Dihed) 11.63 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3574 -0.004017 0.0040 1.3614
|
|
2. B(C 2,C 1) 1.4795 -0.000665 0.0021 1.4815
|
|
3. B(C 3,C 2) 1.3640 0.007045 -0.0037 1.3603
|
|
4. B(C 4,C 3) 1.4637 0.002310 -0.0017 1.4621
|
|
5. B(C 5,C 4) 1.4216 0.004844 -0.0032 1.4184
|
|
6. B(C 6,C 5) 1.4004 0.001627 -0.0009 1.3995
|
|
7. B(C 7,C 6) 1.4073 0.003836 -0.0029 1.4044
|
|
8. B(C 8,C 7) 1.4113 0.002311 -0.0014 1.4099
|
|
9. B(O 9,C 8) 1.3576 -0.003677 0.0029 1.3605
|
|
10. B(C 10,C 8) 1.4093 0.002373 -0.0011 1.4082
|
|
11. B(C 10,C 4) 1.4184 0.003743 -0.0023 1.4160
|
|
12. B(O 11,C 1) 1.2183 -0.004739 0.0016 1.2199
|
|
13. B(H 12,O 0) 0.9771 -0.003538 0.0037 0.9808
|
|
14. B(H 13,C 2) 1.1052 0.003237 -0.0031 1.1021
|
|
15. B(H 14,C 3) 1.1055 0.000533 -0.0004 1.1051
|
|
16. B(H 15,C 5) 1.1026 0.002317 -0.0022 1.1004
|
|
17. B(H 16,C 6) 1.1018 0.000775 -0.0009 1.1009
|
|
18. B(H 17,C 7) 1.1010 0.001076 -0.0008 1.1002
|
|
19. B(H 18,O 9) 0.9728 -0.002273 0.0022 0.9750
|
|
20. B(H 19,C 10) 1.1052 0.001572 -0.0014 1.1038
|
|
21. A(C 1,O 0,H 12) 106.63 0.002239 -1.43 105.21
|
|
22. A(C 2,C 1,O 11) 125.79 -0.001163 0.57 126.36
|
|
23. A(O 0,C 1,O 11) 123.69 0.004895 -0.54 123.15
|
|
24. A(O 0,C 1,C 2) 110.51 -0.003737 -0.02 110.49
|
|
25. A(C 3,C 2,H 13) 122.32 -0.000982 0.31 122.63
|
|
26. A(C 1,C 2,H 13) 117.61 0.000593 -0.20 117.41
|
|
27. A(C 1,C 2,C 3) 120.06 0.000388 -0.10 119.96
|
|
28. A(C 2,C 3,C 4) 127.57 -0.000267 0.27 127.84
|
|
29. A(C 2,C 3,H 14) 115.63 -0.000205 0.03 115.66
|
|
30. A(C 4,C 3,H 14) 116.80 0.000472 -0.30 116.50
|
|
31. A(C 5,C 4,C 10) 118.50 -0.000469 0.19 118.69
|
|
32. A(C 3,C 4,C 10) 118.11 -0.000496 -0.06 118.06
|
|
33. A(C 3,C 4,C 5) 123.39 0.000965 -0.14 123.25
|
|
34. A(C 4,C 5,C 6) 120.03 -0.000019 -0.03 120.00
|
|
35. A(C 6,C 5,H 15) 119.16 -0.001537 0.50 119.66
|
|
36. A(C 4,C 5,H 15) 120.81 0.001555 -0.46 120.35
|
|
37. A(C 7,C 6,H 16) 119.14 -0.000162 0.16 119.31
|
|
38. A(C 5,C 6,C 7) 121.20 0.000237 -0.16 121.04
|
|
39. A(C 5,C 6,H 16) 119.65 -0.000075 -0.00 119.65
|
|
40. A(C 6,C 7,C 8) 119.47 -0.000224 0.25 119.72
|
|
41. A(C 8,C 7,H 17) 118.85 0.000142 -0.12 118.73
|
|
42. A(C 6,C 7,H 17) 121.68 0.000081 -0.13 121.56
|
|
43. A(O 9,C 8,C 10) 122.51 -0.000213 0.17 122.68
|
|
44. A(C 7,C 8,C 10) 119.58 0.000637 -0.15 119.43
|
|
45. A(C 7,C 8,O 9) 117.88 -0.000430 -0.02 117.86
|
|
46. A(C 8,O 9,H 18) 108.71 -0.000508 -0.56 108.15
|
|
47. A(C 8,C 10,H 19) 119.43 -0.000346 0.12 119.55
|
|
48. A(C 4,C 10,H 19) 119.36 0.000509 -0.03 119.33
|
|
49. A(C 4,C 10,C 8) 121.21 -0.000163 -0.09 121.12
|
|
50. D(O 11,C 1,O 0,H 12) -9.74 -0.003699 11.63 1.89
|
|
51. D(C 2,C 1,O 0,H 12) 170.76 -0.003115 9.52 180.28
|
|
52. D(H 13,C 2,C 1,O 0) -0.99 -0.000375 1.32 0.34
|
|
53. D(C 3,C 2,C 1,O 0) 179.73 -0.000244 1.05 180.78
|
|
54. D(C 3,C 2,C 1,O 11) 0.24 0.000318 -1.13 -0.88
|
|
55. D(H 13,C 2,C 1,O 11) 179.53 0.000187 -0.85 178.68
|
|
56. D(C 4,C 3,C 2,C 1) 178.99 -0.000249 0.42 179.41
|
|
57. D(H 14,C 3,C 2,C 1) -0.70 -0.000177 0.27 -0.43
|
|
58. D(H 14,C 3,C 2,H 13) -179.95 -0.000052 -0.01 -179.96
|
|
59. D(C 4,C 3,C 2,H 13) -0.27 -0.000124 0.15 -0.12
|
|
60. D(C 10,C 4,C 3,H 14) -0.00 -0.000027 0.05 0.05
|
|
61. D(C 5,C 4,C 3,H 14) 179.67 -0.000020 0.02 179.69
|
|
62. D(C 5,C 4,C 3,C 2) -0.02 0.000054 -0.14 -0.16
|
|
63. D(C 10,C 4,C 3,C 2) -179.69 0.000047 -0.11 -179.80
|
|
64. D(C 6,C 5,C 4,C 3) -179.86 0.000023 -0.04 -179.90
|
|
65. D(H 15,C 5,C 4,C 10) 179.81 0.000008 -0.02 179.79
|
|
66. D(H 15,C 5,C 4,C 3) 0.14 0.000001 0.01 0.16
|
|
67. D(C 6,C 5,C 4,C 10) -0.19 0.000030 -0.07 -0.26
|
|
68. D(H 16,C 6,C 5,H 15) 0.17 0.000008 -0.01 0.16
|
|
69. D(H 16,C 6,C 5,C 4) -179.83 -0.000014 0.04 -179.78
|
|
70. D(C 7,C 6,C 5,H 15) 179.54 -0.000044 0.09 179.63
|
|
71. D(C 7,C 6,C 5,C 4) -0.46 -0.000066 0.14 -0.32
|
|
72. D(H 17,C 7,C 6,H 16) -0.18 -0.000068 0.16 -0.02
|
|
73. D(H 17,C 7,C 6,C 5) -179.55 -0.000016 0.06 -179.48
|
|
74. D(C 8,C 7,C 6,H 16) 179.97 -0.000018 0.05 180.02
|
|
75. D(C 8,C 7,C 6,C 5) 0.60 0.000033 -0.04 0.56
|
|
76. D(C 10,C 8,C 7,H 17) -179.94 0.000091 -0.22 -180.16
|
|
77. D(C 10,C 8,C 7,C 6) -0.08 0.000042 -0.12 -0.20
|
|
78. D(O 9,C 8,C 7,H 17) -1.60 -0.000141 0.28 -1.33
|
|
79. D(O 9,C 8,C 7,C 6) 178.26 -0.000189 0.38 178.64
|
|
80. D(H 18,O 9,C 8,C 7) 160.14 -0.002743 9.40 169.54
|
|
81. D(H 18,O 9,C 8,C 10) -21.58 -0.002966 9.89 -11.69
|
|
82. D(H 19,C 10,C 8,O 9) 0.99 0.000170 -0.34 0.65
|
|
83. D(C 4,C 10,C 8,O 9) -178.83 0.000167 -0.31 -179.14
|
|
84. D(C 4,C 10,C 8,C 7) -0.58 -0.000079 0.19 -0.39
|
|
85. D(H 19,C 10,C 4,C 5) -179.11 0.000038 -0.05 -179.16
|
|
86. D(H 19,C 10,C 4,C 3) 0.58 0.000049 -0.08 0.50
|
|
87. D(H 19,C 10,C 8,C 7) 179.24 -0.000075 0.15 179.40
|
|
88. D(C 8,C 10,C 4,C 5) 0.71 0.000040 -0.09 0.62
|
|
89. D(C 8,C 10,C 4,C 3) -179.60 0.000052 -0.12 -179.72
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 1.229 %)
|
|
Internal coordinates : 0.000 s ( 1.802 %)
|
|
B/P matrices and projection : 0.001 s (34.234 %)
|
|
Hessian update/contruction : 0.000 s (15.233 %)
|
|
Making the step : 0.001 s (26.863 %)
|
|
Converting the step to Cartesian: 0.000 s ( 4.955 %)
|
|
Storing new data : 0.000 s ( 1.433 %)
|
|
Checking convergence : 0.000 s ( 1.597 %)
|
|
Final printing : 0.000 s (12.572 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 7.439 s
|
|
Time for complete geometry iter : 8.057 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 5 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.572557 0.390237 -0.048481
|
|
C 3.551676 -0.508453 0.011545
|
|
C 2.244784 0.186316 -0.054043
|
|
C 1.090445 -0.530774 0.006905
|
|
C -0.281508 -0.026778 -0.029877
|
|
C -0.601315 1.350950 -0.136749
|
|
C -1.939904 1.758444 -0.164025
|
|
C -2.983679 0.821458 -0.093658
|
|
C -2.683865 -0.551645 0.017883
|
|
O -3.723662 -1.423983 0.112058
|
|
C -1.338377 -0.965560 0.053093
|
|
O 3.726791 -1.709395 0.134492
|
|
H 5.391638 -0.147532 -0.004215
|
|
H 2.258077 1.284582 -0.144481
|
|
H 1.211439 -1.625501 0.097447
|
|
H 0.198502 2.104152 -0.199502
|
|
H -2.181680 2.828935 -0.250703
|
|
H -4.038805 1.131682 -0.122745
|
|
H -3.371627 -2.327860 0.013666
|
|
H -1.101490 -2.039273 0.150484
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.640881 0.737440 -0.091615
|
|
1 C 6.0000 0 12.011 6.711695 -0.960837 0.021818
|
|
2 C 6.0000 0 12.011 4.242026 0.352086 -0.102127
|
|
3 C 6.0000 0 12.011 2.060643 -1.003018 0.013049
|
|
4 C 6.0000 0 12.011 -0.531972 -0.050604 -0.056460
|
|
5 C 6.0000 0 12.011 -1.136320 2.552925 -0.258418
|
|
6 C 6.0000 0 12.011 -3.665888 3.322978 -0.309962
|
|
7 C 6.0000 0 12.011 -5.638335 1.552330 -0.176989
|
|
8 C 6.0000 0 12.011 -5.071769 -1.042458 0.033794
|
|
9 O 8.0000 0 15.999 -7.036702 -2.690937 0.211759
|
|
10 C 6.0000 0 12.011 -2.529167 -1.824644 0.100331
|
|
11 O 8.0000 0 15.999 7.042614 -3.230289 0.254154
|
|
12 H 1.0000 0 1.008 10.188719 -0.278795 -0.007966
|
|
13 H 1.0000 0 1.008 4.267148 2.427508 -0.273029
|
|
14 H 1.0000 0 1.008 2.289289 -3.071752 0.184149
|
|
15 H 1.0000 0 1.008 0.375115 3.976271 -0.377003
|
|
16 H 1.0000 0 1.008 -4.122778 5.345913 -0.473761
|
|
17 H 1.0000 0 1.008 -7.632235 2.138569 -0.231955
|
|
18 H 1.0000 0 1.008 -6.371452 -4.399017 0.025825
|
|
19 H 1.0000 0 1.008 -2.081515 -3.853667 0.284373
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.361412785150 0.00000000 0.00000000
|
|
C 2 1 0 1.481544273869 110.48476617 0.00000000
|
|
C 3 2 1 1.360305390185 119.95768623 180.78335194
|
|
C 4 3 2 1.462059832181 127.83889929 179.40990830
|
|
C 5 4 3 1.418390929505 123.25083353 359.84635664
|
|
C 6 5 4 1.399506327966 119.99662479 180.09620711
|
|
C 7 6 5 1.404407617795 121.03923263 359.68146242
|
|
C 8 7 6 1.409872377079 119.71545577 0.55152685
|
|
O 9 8 7 1.360522302007 117.86628605 178.62392903
|
|
C 9 8 7 1.408155340153 119.43546129 359.80474842
|
|
O 2 1 3 1.219853983501 123.13946566 181.60215515
|
|
H 1 2 3 0.980840045657 105.20580959 180.28608713
|
|
H 3 2 1 1.102063548264 117.40811477 0.33775630
|
|
H 4 3 2 1.105108228273 115.65579108 359.56574931
|
|
H 6 5 4 1.100435779200 120.34833303 0.15217695
|
|
H 7 6 5 1.100871954078 119.65207164 180.21589863
|
|
H 8 7 6 1.100171044298 121.55586153 180.51133717
|
|
H 10 9 8 0.974988763001 108.14837206 169.53743514
|
|
H 11 9 8 1.103838424613 119.54967290 179.39534843
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.572697319152 0.00000000 0.00000000
|
|
C 2 1 0 2.799712932892 110.48476617 0.00000000
|
|
C 3 2 1 2.570604645947 119.95768623 180.78335194
|
|
C 4 3 2 2.762892674228 127.83889929 179.40990830
|
|
C 5 4 3 2.680370407602 123.25083353 359.84635664
|
|
C 6 5 4 2.644683682545 119.99662479 180.09620711
|
|
C 7 6 5 2.653945778025 121.03923263 359.68146242
|
|
C 8 7 6 2.664272676459 119.71545577 0.55152685
|
|
O 9 8 7 2.571014549885 117.86628605 178.62392903
|
|
C 9 8 7 2.661027946908 119.43546129 359.80474842
|
|
O 2 1 3 2.305189952190 123.13946566 181.60215515
|
|
H 1 2 3 1.853519067475 105.20580959 180.28608713
|
|
H 3 2 1 2.082598288397 117.40811477 0.33775630
|
|
H 4 3 2 2.088351899778 115.65579108 359.56574931
|
|
H 6 5 4 2.079522250657 120.34833303 0.15217695
|
|
H 7 6 5 2.080346501722 119.65207164 180.21589863
|
|
H 8 7 6 2.079021974194 121.55586153 180.51133717
|
|
H 10 9 8 1.842461745723 108.14837206 169.53743514
|
|
H 11 9 8 2.085952318618 119.54967290 179.39534843
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3824
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9836
|
|
la=0 lb=0: 1143 shell pairs
|
|
la=1 lb=0: 1394 shell pairs
|
|
la=1 lb=1: 446 shell pairs
|
|
la=2 lb=0: 484 shell pairs
|
|
la=2 lb=1: 301 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.61
|
|
MB left = 4087.39
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.420716983725 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.826e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 98032
|
|
Total number of batches ... 1540
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4902
|
|
Grids setup in 0.5 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 25.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -572.3624093716205152 0.00e+00 1.26e-03 2.01e-02 4.19e-02 0.700 0.2
|
|
2 -572.3645810843406707 -2.17e-03 1.08e-03 1.78e-02 3.04e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -572.3661892377372169 -1.61e-03 7.99e-04 1.29e-02 2.16e-02 0.700 0.2
|
|
4 -572.3673081861938954 -1.12e-03 1.92e-03 3.07e-02 1.53e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -572.3699102209275225 -2.60e-03 1.12e-04 1.27e-03 9.06e-04 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -572.3699096446857766 5.76e-07 2.51e-04 3.64e-03 4.27e-04 0.2
|
|
7 -572.3698801545069728 2.95e-05 1.94e-04 2.86e-03 1.47e-03 0.2
|
|
8 -572.3699132350641321 -3.31e-05 2.87e-05 3.38e-04 4.69e-05 0.1
|
|
9 -572.3699130313254955 2.04e-07 1.92e-05 2.42e-04 1.01e-04 0.1
|
|
10 -572.3699133049760803 -2.74e-07 6.90e-06 7.70e-05 1.19e-05 0.1
|
|
11 -572.3699132979149908 7.06e-09 4.42e-06 5.89e-05 2.76e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 11 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.36991330835804 Eh -15574.97716 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 614.42071698372524 Eh 16719.23770 eV
|
|
Electronic Energy : -1186.79063029208328 Eh -32294.21486 eV
|
|
One Electron Energy: -1997.48889020180286 Eh -54354.43603 eV
|
|
Two Electron Energy: 810.69825990971958 Eh 22060.22117 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.40578413663934 Eh -31004.80764 eV
|
|
Kinetic Energy : 567.03587082828130 Eh 15429.83048 eV
|
|
Virial Ratio : 2.00940688720854
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000016910036 electrons
|
|
N(Beta) : 43.000016910036 electrons
|
|
N(Total) : 86.000033820072 electrons
|
|
E(X) : -73.850731113138 Eh
|
|
E(C) : -2.892286185727 Eh
|
|
E(XC) : -76.743017298865 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -7.0611e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 5.8933e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 4.4167e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 9.0636e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 2.7645e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 5.1598e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 2 sec
|
|
Finished LeanSCF after 2.3 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021021143
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.390934451415
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
|
|
XC gradient ... done ( 0.6 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : 0.000260408 0.000098025 -0.000006883
|
|
2 C : 0.000276166 -0.000044637 0.000003521
|
|
3 C : 0.000304419 0.000033268 -0.000005777
|
|
4 C : 0.000165612 -0.000148460 0.000008750
|
|
5 C : 0.000033322 -0.000009743 -0.000000062
|
|
6 C : -0.000022954 0.000325052 -0.000026056
|
|
7 C : -0.000163755 0.000385901 -0.000030274
|
|
8 C : -0.000290347 0.000147088 -0.000011046
|
|
9 C : -0.000295583 -0.000136446 0.000011409
|
|
10 O : -0.000287729 -0.000267936 0.000020674
|
|
11 C : -0.000128860 -0.000263593 0.000022764
|
|
12 O : 0.000189713 -0.000199203 0.000019281
|
|
13 H : 0.000029941 0.000002918 -0.000000032
|
|
14 H : 0.000092328 0.000060468 -0.000005780
|
|
15 H : 0.000053679 -0.000083755 0.000006408
|
|
16 H : 0.000015361 0.000134086 -0.000010675
|
|
17 H : -0.000035199 0.000115965 -0.000009035
|
|
18 H : -0.000107521 0.000042156 -0.000003333
|
|
19 H : -0.000070485 -0.000054219 0.000003084
|
|
20 H : -0.000018516 -0.000136933 0.000013065
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011001508
|
|
RMS gradient ... 0.0001420289
|
|
MAX gradient ... 0.0003859009
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : -0.002103378 0.001191274 0.001543698
|
|
2 C : 0.004543176 -0.005463592 -0.003086183
|
|
3 C : 0.003535841 0.002212634 0.000379195
|
|
4 C : -0.002673306 -0.001698985 0.000088645
|
|
5 C : 0.000722470 -0.000186303 -0.000027711
|
|
6 C : -0.000384148 0.000796967 -0.000020215
|
|
7 C : 0.000549581 0.001748621 0.000339705
|
|
8 C : -0.000424526 -0.000717211 -0.000551924
|
|
9 C : -0.001468913 -0.001385675 -0.001460659
|
|
10 O : -0.000512298 -0.000153570 0.002829075
|
|
11 C : 0.000896753 -0.001227921 0.001014449
|
|
12 O : -0.001333432 0.001976950 0.001512958
|
|
13 H : -0.000876120 0.000148991 -0.000493547
|
|
14 H : -0.000586139 0.001264190 0.000014863
|
|
15 H : 0.000030419 -0.000186490 -0.000059009
|
|
16 H : 0.000250551 0.001060387 -0.000111745
|
|
17 H : 0.000132177 0.000250110 -0.000089725
|
|
18 H : -0.000401621 0.000124095 -0.000153360
|
|
19 H : 0.000380009 0.000846564 -0.001828333
|
|
20 H : -0.000277095 -0.000601036 0.000159824
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000645191 -0.0001340745 -0.0004738235
|
|
|
|
Norm of the Cartesian gradient ... 0.0116887635
|
|
RMS gradient ... 0.0015090129
|
|
MAX gradient ... 0.0054635923
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.921 sec
|
|
|
|
Densities .... 0.001 sec ( 0.1%)
|
|
One electron gradient .... 0.036 sec ( 3.9%)
|
|
RI-J Coulomb gradient .... 0.212 sec ( 23.0%)
|
|
XC gradient .... 0.633 sec ( 68.8%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 20
|
|
Number of internal coordinates .... 89
|
|
Current Energy .... -572.390934451 Eh
|
|
Current gradient norm .... 0.011688763 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.975215413
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000860109 0.011572167 0.015149201 0.019052767 0.020539548
|
|
Length of the computed step .... 0.226880681
|
|
The final length of the internal step .... 0.226880681
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0240493041
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0373208942 RMS(Int)= 1.1468179475
|
|
Iter 5: RMS(Cart)= 0.0000004724 RMS(Int)= 0.0000003743
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000452191
|
|
Previously predicted energy change .... -0.001518790
|
|
Actually observed energy change .... -0.001555276
|
|
Ratio of predicted to observed change .... 1.024023435
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0015552764 0.0000050000 NO
|
|
RMS gradient 0.0009456442 0.0001000000 NO
|
|
MAX gradient 0.0038012008 0.0003000000 NO
|
|
RMS step 0.0240493041 0.0020000000 NO
|
|
MAX step 0.1308674771 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0036 Max(Angles) 0.63
|
|
Max(Dihed) 7.50 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3614 -0.001388 0.0024 1.3638
|
|
2. B(C 2,C 1) 1.4815 0.001178 -0.0012 1.4804
|
|
3. B(C 3,C 2) 1.3603 0.003421 -0.0036 1.3568
|
|
4. B(C 4,C 3) 1.4621 0.000685 -0.0012 1.4609
|
|
5. B(C 5,C 4) 1.4184 0.002298 -0.0030 1.4154
|
|
6. B(C 6,C 5) 1.3995 0.000398 -0.0006 1.3989
|
|
7. B(C 7,C 6) 1.4044 0.001773 -0.0024 1.4020
|
|
8. B(C 8,C 7) 1.4099 0.000973 -0.0013 1.4086
|
|
9. B(O 9,C 8) 1.3605 -0.000272 0.0011 1.3616
|
|
10. B(C 10,C 8) 1.4082 0.001497 -0.0018 1.4064
|
|
11. B(C 10,C 4) 1.4160 0.001658 -0.0022 1.4138
|
|
12. B(O 11,C 1) 1.2199 -0.001990 0.0019 1.2218
|
|
13. B(H 12,O 0) 0.9808 -0.000839 0.0018 0.9826
|
|
14. B(H 13,C 2) 1.1021 0.001254 -0.0025 1.0995
|
|
15. B(H 14,C 3) 1.1051 0.000182 -0.0004 1.1047
|
|
16. B(H 15,C 5) 1.1004 0.000912 -0.0019 1.0986
|
|
17. B(H 16,C 6) 1.1009 0.000219 -0.0005 1.1003
|
|
18. B(H 17,C 7) 1.1002 0.000424 -0.0008 1.0993
|
|
19. B(H 18,O 9) 0.9750 -0.000458 0.0010 0.9760
|
|
20. B(H 19,C 10) 1.1038 0.000541 -0.0011 1.1027
|
|
21. A(C 1,O 0,H 12) 105.21 -0.000599 -0.18 105.03
|
|
22. A(C 2,C 1,O 11) 126.35 0.000674 -0.02 126.34
|
|
23. A(O 0,C 1,O 11) 123.14 0.003078 -0.63 122.51
|
|
24. A(O 0,C 1,C 2) 110.48 -0.003801 0.63 111.12
|
|
25. A(C 3,C 2,H 13) 122.63 -0.000728 0.20 122.83
|
|
26. A(C 1,C 2,H 13) 117.41 0.000525 -0.14 117.26
|
|
27. A(C 1,C 2,C 3) 119.96 0.000202 -0.05 119.91
|
|
28. A(C 2,C 3,C 4) 127.84 0.000268 0.01 127.85
|
|
29. A(C 2,C 3,H 14) 115.66 -0.000147 0.03 115.69
|
|
30. A(C 4,C 3,H 14) 116.51 -0.000121 -0.04 116.46
|
|
31. A(C 5,C 4,C 10) 118.69 0.000122 0.01 118.70
|
|
32. A(C 3,C 4,C 10) 118.06 -0.000664 0.10 118.16
|
|
33. A(C 3,C 4,C 5) 123.25 0.000542 -0.11 123.14
|
|
34. A(C 4,C 5,C 6) 120.00 -0.000015 -0.01 119.99
|
|
35. A(C 6,C 5,H 15) 119.66 -0.000621 0.22 119.88
|
|
36. A(C 4,C 5,H 15) 120.35 0.000636 -0.22 120.13
|
|
37. A(C 7,C 6,H 16) 119.31 0.000308 -0.03 119.28
|
|
38. A(C 5,C 6,C 7) 121.04 -0.000240 0.01 121.05
|
|
39. A(C 5,C 6,H 16) 119.65 -0.000069 0.01 119.67
|
|
40. A(C 6,C 7,C 8) 119.72 0.000543 -0.04 119.68
|
|
41. A(C 8,C 7,H 17) 118.73 -0.000260 0.02 118.75
|
|
42. A(C 6,C 7,H 17) 121.56 -0.000283 0.02 121.57
|
|
43. A(O 9,C 8,C 10) 122.69 0.000066 0.02 122.71
|
|
44. A(C 7,C 8,C 10) 119.44 -0.000123 -0.01 119.43
|
|
45. A(C 7,C 8,O 9) 117.87 0.000052 -0.01 117.86
|
|
46. A(C 8,O 9,H 18) 108.15 -0.001583 0.20 108.34
|
|
47. A(C 8,C 10,H 19) 119.55 -0.000273 0.08 119.63
|
|
48. A(C 4,C 10,H 19) 119.33 0.000561 -0.11 119.22
|
|
49. A(C 4,C 10,C 8) 121.12 -0.000288 0.02 121.14
|
|
50. D(O 11,C 1,O 0,H 12) 1.89 0.001330 -1.11 0.78
|
|
51. D(C 2,C 1,O 0,H 12) -179.71 -0.000476 4.84 -174.87
|
|
52. D(H 13,C 2,C 1,O 0) 0.34 0.000775 -2.65 -2.31
|
|
53. D(C 3,C 2,C 1,O 0) -179.22 0.000937 -3.01 -182.22
|
|
54. D(C 3,C 2,C 1,O 11) -0.88 -0.000897 3.11 2.23
|
|
55. D(H 13,C 2,C 1,O 11) 178.67 -0.001059 3.47 182.14
|
|
56. D(C 4,C 3,C 2,C 1) 179.41 -0.000215 0.42 179.83
|
|
57. D(H 14,C 3,C 2,C 1) -0.43 -0.000173 0.31 -0.12
|
|
58. D(H 14,C 3,C 2,H 13) -179.96 -0.000009 -0.05 -180.02
|
|
59. D(C 4,C 3,C 2,H 13) -0.12 -0.000051 0.05 -0.07
|
|
60. D(C 10,C 4,C 3,H 14) 0.05 0.000011 -0.03 0.02
|
|
61. D(C 5,C 4,C 3,H 14) 179.69 -0.000050 0.11 179.80
|
|
62. D(C 5,C 4,C 3,C 2) -0.15 -0.000008 0.00 -0.15
|
|
63. D(C 10,C 4,C 3,C 2) -179.80 0.000053 -0.14 -179.93
|
|
64. D(C 6,C 5,C 4,C 3) -179.90 0.000033 -0.08 -179.98
|
|
65. D(H 15,C 5,C 4,C 10) 179.79 -0.000033 0.07 179.86
|
|
66. D(H 15,C 5,C 4,C 3) 0.15 0.000032 -0.06 0.09
|
|
67. D(C 6,C 5,C 4,C 10) -0.26 -0.000032 0.06 -0.20
|
|
68. D(H 16,C 6,C 5,H 15) 0.16 0.000034 -0.07 0.09
|
|
69. D(H 16,C 6,C 5,C 4) -179.78 0.000033 -0.06 -179.84
|
|
70. D(C 7,C 6,C 5,H 15) 179.63 -0.000080 0.18 179.80
|
|
71. D(C 7,C 6,C 5,C 4) -0.32 -0.000082 0.19 -0.13
|
|
72. D(H 17,C 7,C 6,H 16) -0.02 -0.000047 0.13 0.10
|
|
73. D(H 17,C 7,C 6,C 5) -179.49 0.000069 -0.12 -179.61
|
|
74. D(C 8,C 7,C 6,H 16) -179.98 -0.000007 0.03 -179.96
|
|
75. D(C 8,C 7,C 6,C 5) 0.55 0.000109 -0.22 0.33
|
|
76. D(C 10,C 8,C 7,H 17) 179.84 0.000023 -0.09 179.75
|
|
77. D(C 10,C 8,C 7,C 6) -0.20 -0.000017 0.00 -0.19
|
|
78. D(O 9,C 8,C 7,H 17) -1.34 -0.000255 0.57 -0.76
|
|
79. D(O 9,C 8,C 7,C 6) 178.62 -0.000295 0.67 179.30
|
|
80. D(H 18,O 9,C 8,C 7) 169.54 -0.001434 6.82 176.36
|
|
81. D(H 18,O 9,C 8,C 10) -11.68 -0.001724 7.50 -4.19
|
|
82. D(H 19,C 10,C 8,O 9) 0.64 0.000171 -0.41 0.23
|
|
83. D(C 4,C 10,C 8,O 9) -179.15 0.000193 -0.44 -179.59
|
|
84. D(C 4,C 10,C 8,C 7) -0.39 -0.000099 0.25 -0.14
|
|
85. D(H 19,C 10,C 4,C 5) -179.17 0.000147 -0.31 -179.48
|
|
86. D(H 19,C 10,C 4,C 3) 0.49 0.000090 -0.18 0.31
|
|
87. D(H 19,C 10,C 8,C 7) 179.40 -0.000122 0.28 179.68
|
|
88. D(C 8,C 10,C 4,C 5) 0.62 0.000123 -0.28 0.34
|
|
89. D(C 8,C 10,C 4,C 3) -179.72 0.000066 -0.15 -179.87
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.760 %)
|
|
Internal coordinates : 0.000 s ( 0.638 %)
|
|
B/P matrices and projection : 0.002 s (56.522 %)
|
|
Hessian update/contruction : 0.000 s (11.827 %)
|
|
Making the step : 0.001 s (18.030 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.372 %)
|
|
Storing new data : 0.000 s ( 0.882 %)
|
|
Checking convergence : 0.000 s ( 0.791 %)
|
|
Final printing : 0.000 s ( 8.179 %)
|
|
Total time : 0.003 s
|
|
|
|
Time for energy+gradient : 5.928 s
|
|
Time for complete geometry iter : 6.494 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 6 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.576940 0.385990 -0.058832
|
|
C 3.545519 -0.499451 0.051353
|
|
C 2.239229 0.193713 -0.017075
|
|
C 1.089091 -0.524527 0.028751
|
|
C -0.282630 -0.024468 -0.021481
|
|
C -0.601593 1.350460 -0.127305
|
|
C -1.939554 1.756646 -0.169845
|
|
C -2.981719 0.820572 -0.111919
|
|
C -2.681702 -0.551275 -0.002198
|
|
O -3.722376 -1.426638 0.066101
|
|
C -1.337798 -0.963232 0.043651
|
|
O 3.721228 -1.707067 0.110811
|
|
H 5.387268 -0.169047 -0.086908
|
|
H 2.254532 1.289780 -0.102808
|
|
H 1.211210 -1.619079 0.115250
|
|
H 0.199778 2.100249 -0.177304
|
|
H -2.181402 2.826704 -0.254774
|
|
H -4.035962 1.129725 -0.150997
|
|
H -3.360890 -2.333112 0.079728
|
|
H -1.099172 -2.035945 0.134895
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.649164 0.729416 -0.111176
|
|
1 C 6.0000 0 12.011 6.700060 -0.943825 0.097044
|
|
2 C 6.0000 0 12.011 4.231529 0.366065 -0.032267
|
|
3 C 6.0000 0 12.011 2.058084 -0.991212 0.054331
|
|
4 C 6.0000 0 12.011 -0.534094 -0.046237 -0.040594
|
|
5 C 6.0000 0 12.011 -1.136845 2.552000 -0.240571
|
|
6 C 6.0000 0 12.011 -3.665226 3.319580 -0.320961
|
|
7 C 6.0000 0 12.011 -5.634632 1.550656 -0.211496
|
|
8 C 6.0000 0 12.011 -5.067681 -1.041758 -0.004153
|
|
9 O 8.0000 0 15.999 -7.034271 -2.695954 0.124913
|
|
10 C 6.0000 0 12.011 -2.528071 -1.820244 0.082488
|
|
11 O 8.0000 0 15.999 7.032102 -3.225889 0.209403
|
|
12 H 1.0000 0 1.008 10.180462 -0.319452 -0.164233
|
|
13 H 1.0000 0 1.008 4.260448 2.437331 -0.194280
|
|
14 H 1.0000 0 1.008 2.288855 -3.059617 0.217792
|
|
15 H 1.0000 0 1.008 0.377526 3.968896 -0.335057
|
|
16 H 1.0000 0 1.008 -4.122253 5.341696 -0.481453
|
|
17 H 1.0000 0 1.008 -7.626862 2.134872 -0.285343
|
|
18 H 1.0000 0 1.008 -6.351162 -4.408943 0.150665
|
|
19 H 1.0000 0 1.008 -2.077134 -3.847378 0.254914
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.363809689885 0.00000000 0.00000000
|
|
C 2 1 0 1.480389548029 111.07619938 0.00000000
|
|
C 3 2 1 1.356755156483 119.90639461 177.76356413
|
|
C 4 3 2 1.460890692221 127.85044640 179.83000212
|
|
C 5 4 3 1.415401694577 123.13929448 359.84745519
|
|
C 6 5 4 1.398905911897 119.99099813 180.01671458
|
|
C 7 6 5 1.402033438266 121.05253545 359.87151782
|
|
C 8 7 6 1.408549719322 119.67963597 0.32974770
|
|
O 9 8 7 1.361590264118 117.85639464 179.28692734
|
|
C 9 8 7 1.406374085225 119.43028139 359.80716354
|
|
O 2 1 3 1.221779671854 122.47169667 175.71787933
|
|
H 1 2 3 0.982591355973 105.02635646 185.09645789
|
|
H 3 2 1 1.099521423551 117.26345586 357.66854566
|
|
H 4 3 2 1.104735695650 115.68598359 359.87865502
|
|
H 6 5 4 1.098580420895 120.13298641 0.08494124
|
|
H 7 6 5 1.100330158592 119.66571119 180.15704962
|
|
H 8 7 6 1.099332090065 121.57472282 180.38749198
|
|
H 10 9 8 0.975988477779 108.34416434 176.35386805
|
|
H 11 9 8 1.102715196380 119.63253434 179.67780183
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.577226812671 0.00000000 0.00000000
|
|
C 2 1 0 2.797530817294 111.07619938 0.00000000
|
|
C 3 2 1 2.563895676538 119.90639461 177.76356413
|
|
C 4 3 2 2.760683319892 127.85044640 179.83000212
|
|
C 5 4 3 2.674721572239 123.13929448 359.84745519
|
|
C 6 5 4 2.643549060609 119.99099813 180.01671458
|
|
C 7 6 5 2.649459228923 121.05253545 359.87151782
|
|
C 8 7 6 2.661773215530 119.67963597 0.32974770
|
|
O 9 8 7 2.573032705797 117.85639464 179.28692734
|
|
C 9 8 7 2.657661862920 119.43028139 359.80716354
|
|
O 2 1 3 2.308828975796 122.47169667 175.71787933
|
|
H 1 2 3 1.856828564347 105.02635646 185.09645789
|
|
H 3 2 1 2.077794368890 117.26345586 357.66854566
|
|
H 4 3 2 2.087647915145 115.68598359 359.87865502
|
|
H 6 5 4 2.076016131579 120.13298641 0.08494124
|
|
H 7 6 5 2.079322656634 119.66571119 180.15704962
|
|
H 8 7 6 2.077436580455 121.57472282 180.38749198
|
|
H 10 9 8 1.844350932864 108.34416434 176.35386805
|
|
H 11 9 8 2.083829724871 119.63253434 179.67780183
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3825
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9840
|
|
la=0 lb=0: 1143 shell pairs
|
|
la=1 lb=0: 1394 shell pairs
|
|
la=1 lb=1: 447 shell pairs
|
|
la=2 lb=0: 484 shell pairs
|
|
la=2 lb=1: 301 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.61
|
|
MB left = 4087.39
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.848154733415 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.787e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.005 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 98038
|
|
Total number of batches ... 1540
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4902
|
|
Grids setup in 0.5 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.5 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 25.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -572.3642419464644036 0.00e+00 9.89e-04 1.56e-02 3.15e-02 0.700 0.3
|
|
2 -572.3658623582833798 -1.62e-03 8.90e-04 1.38e-02 2.28e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -572.3670901560459470 -1.23e-03 6.71e-04 1.00e-02 1.59e-02 0.700 0.2
|
|
4 -572.3679537380645570 -8.64e-04 1.63e-03 2.37e-02 1.12e-02 0.000 0.2
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -572.3699651862631299 -2.01e-03 6.38e-05 4.93e-04 3.06e-04 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -572.3699665771968057 -1.39e-06 1.02e-04 1.20e-03 1.53e-04 0.2
|
|
7 -572.3699641644628855 2.41e-06 7.00e-05 1.04e-03 4.09e-04 0.2
|
|
8 -572.3699674853800161 -3.32e-06 3.87e-05 3.18e-04 5.97e-05 0.1
|
|
9 -572.3699672143619637 2.71e-07 2.32e-05 2.50e-04 1.10e-04 0.1
|
|
10 -572.3699676306451920 -4.16e-07 1.10e-05 1.03e-04 1.28e-05 0.2
|
|
11 -572.3699676170673456 1.36e-08 6.18e-06 7.86e-05 2.38e-05 0.2
|
|
12 -572.3699676380985011 -2.10e-08 4.45e-06 5.11e-05 7.02e-06 0.2
|
|
13 -572.3699676363004301 1.80e-09 2.77e-06 3.94e-05 1.12e-05 0.3
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.36996763835975 Eh -15574.97864 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 614.84815473341484 Eh 16730.86887 eV
|
|
Electronic Energy : -1187.21812237177483 Eh -32305.84751 eV
|
|
One Electron Energy: -1998.33431499154517 Eh -54377.44121 eV
|
|
Two Electron Energy: 811.11619261977046 Eh 22071.59370 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.43515545241166 Eh -31005.60687 eV
|
|
Kinetic Energy : 567.06518781405191 Eh 15430.62824 eV
|
|
Virial Ratio : 2.00935479718788
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000010936432 electrons
|
|
N(Beta) : 43.000010936432 electrons
|
|
N(Total) : 86.000021872865 electrons
|
|
E(X) : -73.857530860360 Eh
|
|
E(C) : -2.892759124788 Eh
|
|
E(XC) : -76.750289985148 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.7981e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.9357e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.7747e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 3.0614e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.1214e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.1295e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 3 sec
|
|
Finished LeanSCF after 3.5 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021044219
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.391011857368
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
|
|
XC gradient ... done ( 0.6 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : 0.000261540 0.000096204 -0.000010224
|
|
2 C : 0.000276968 -0.000044512 0.000006185
|
|
3 C : 0.000304036 0.000034813 0.000002222
|
|
4 C : 0.000166757 -0.000146928 0.000015317
|
|
5 C : 0.000032623 -0.000008999 0.000001665
|
|
6 C : -0.000023169 0.000324073 -0.000024411
|
|
7 C : -0.000164674 0.000385328 -0.000030850
|
|
8 C : -0.000290330 0.000146900 -0.000014183
|
|
9 C : -0.000295531 -0.000136279 0.000007660
|
|
10 O : -0.000287962 -0.000268610 0.000017875
|
|
11 C : -0.000129643 -0.000263032 0.000019808
|
|
12 O : 0.000189887 -0.000199493 0.000014765
|
|
13 H : 0.000029573 0.000003149 -0.000000361
|
|
14 H : 0.000092163 0.000060957 -0.000003516
|
|
15 H : 0.000054290 -0.000083654 0.000007180
|
|
16 H : 0.000015692 0.000133800 -0.000009848
|
|
17 H : -0.000035440 0.000116170 -0.000009152
|
|
18 H : -0.000107610 0.000042024 -0.000004527
|
|
19 H : -0.000070641 -0.000054568 0.000003117
|
|
20 H : -0.000018529 -0.000137344 0.000011277
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011001748
|
|
RMS gradient ... 0.0001420320
|
|
MAX gradient ... 0.0003853283
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : -0.000650990 0.001171803 -0.001505947
|
|
2 C : 0.000489272 -0.001219364 0.009899331
|
|
3 C : -0.000316786 0.000899065 -0.003650290
|
|
4 C : -0.000275280 0.000451965 -0.000326421
|
|
5 C : -0.000109285 0.000091913 0.000172780
|
|
6 C : -0.000022224 -0.000146133 0.000066301
|
|
7 C : -0.000163898 0.000317677 0.000312608
|
|
8 C : 0.000770520 -0.000430904 -0.000097087
|
|
9 C : 0.000341284 0.000796191 -0.000833644
|
|
10 O : -0.001524866 -0.000206000 0.001169546
|
|
11 C : 0.000896317 -0.000074435 0.000330660
|
|
12 O : 0.000161625 -0.000177897 -0.003369005
|
|
13 H : 0.000600985 -0.000641739 -0.001249178
|
|
14 H : -0.000382302 -0.000451770 -0.000042892
|
|
15 H : -0.000075597 0.000065635 -0.000118832
|
|
16 H : -0.000287976 -0.000122240 -0.000024668
|
|
17 H : 0.000163764 -0.000122587 -0.000026849
|
|
18 H : 0.000128220 -0.000046770 -0.000184119
|
|
19 H : 0.000541154 -0.000360121 -0.000634065
|
|
20 H : -0.000283936 0.000205711 0.000111771
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000492767 -0.0001358706 -0.0004413899
|
|
|
|
Norm of the Cartesian gradient ... 0.0118688170
|
|
RMS gradient ... 0.0015322577
|
|
MAX gradient ... 0.0098993313
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.903 sec
|
|
|
|
Densities .... 0.001 sec ( 0.1%)
|
|
One electron gradient .... 0.049 sec ( 5.5%)
|
|
RI-J Coulomb gradient .... 0.224 sec ( 24.8%)
|
|
XC gradient .... 0.588 sec ( 65.1%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 20
|
|
Number of internal coordinates .... 89
|
|
Current Energy .... -572.391011857 Eh
|
|
Current gradient norm .... 0.011868817 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.990711253
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000778563 0.009446166 0.015149367 0.019052772 0.025857234
|
|
Length of the computed step .... 0.137257346
|
|
The final length of the internal step .... 0.137257346
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0145492496
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0239210973 RMS(Int)= 1.4850797766
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000396615
|
|
Previously predicted energy change .... -0.000452191
|
|
Actually observed energy change .... -0.000077406
|
|
Ratio of predicted to observed change .... 0.171179615
|
|
New trust radius .... 0.466666667
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000774060 0.0000050000 NO
|
|
RMS gradient 0.0007440593 0.0001000000 NO
|
|
MAX gradient 0.0035090251 0.0003000000 NO
|
|
RMS step 0.0145492496 0.0020000000 NO
|
|
MAX step 0.0714813367 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0016 Max(Angles) 0.41
|
|
Max(Dihed) 4.10 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3638 0.000537 0.0004 1.3642
|
|
2. B(C 2,C 1) 1.4804 0.001103 -0.0016 1.4788
|
|
3. B(C 3,C 2) 1.3568 -0.000294 -0.0011 1.3556
|
|
4. B(C 4,C 3) 1.4609 -0.000475 -0.0001 1.4608
|
|
5. B(C 5,C 4) 1.4154 -0.000263 -0.0009 1.4145
|
|
6. B(C 6,C 5) 1.3989 -0.000386 0.0000 1.3989
|
|
7. B(C 7,C 6) 1.4020 -0.000210 -0.0007 1.4014
|
|
8. B(C 8,C 7) 1.4085 -0.000414 -0.0003 1.4083
|
|
9. B(O 9,C 8) 1.3616 0.001145 -0.0005 1.3611
|
|
10. B(C 10,C 8) 1.4064 0.000130 -0.0008 1.4056
|
|
11. B(C 10,C 4) 1.4138 -0.000354 -0.0006 1.4132
|
|
12. B(O 11,C 1) 1.2218 0.000031 0.0008 1.2225
|
|
13. B(H 12,O 0) 0.9826 0.000890 -0.0002 0.9824
|
|
14. B(H 13,C 2) 1.0995 -0.000450 -0.0004 1.0991
|
|
15. B(H 14,C 3) 1.1047 -0.000084 -0.0001 1.1047
|
|
16. B(H 15,C 5) 1.0986 -0.000294 -0.0004 1.0982
|
|
17. B(H 16,C 6) 1.1003 -0.000155 0.0000 1.1003
|
|
18. B(H 17,C 7) 1.0993 -0.000130 -0.0002 1.0992
|
|
19. B(H 18,O 9) 0.9760 0.000531 -0.0002 0.9758
|
|
20. B(H 19,C 10) 1.1027 -0.000250 -0.0001 1.1026
|
|
21. A(C 1,O 0,H 12) 105.03 -0.000168 0.15 105.18
|
|
22. A(C 2,C 1,O 11) 126.30 0.000579 -0.16 126.14
|
|
23. A(O 0,C 1,O 11) 122.47 0.000301 -0.27 122.21
|
|
24. A(O 0,C 1,C 2) 111.08 -0.001233 0.41 111.49
|
|
25. A(C 3,C 2,H 13) 122.83 -0.000441 0.09 122.92
|
|
26. A(C 1,C 2,H 13) 117.26 0.000344 -0.07 117.19
|
|
27. A(C 1,C 2,C 3) 119.91 0.000097 -0.02 119.89
|
|
28. A(C 2,C 3,C 4) 127.85 0.000176 -0.05 127.80
|
|
29. A(C 2,C 3,H 14) 115.69 -0.000019 0.01 115.70
|
|
30. A(C 4,C 3,H 14) 116.46 -0.000157 0.04 116.50
|
|
31. A(C 5,C 4,C 10) 118.70 0.000151 -0.04 118.67
|
|
32. A(C 3,C 4,C 10) 118.16 -0.000255 0.08 118.24
|
|
33. A(C 3,C 4,C 5) 123.14 0.000104 -0.04 123.10
|
|
34. A(C 4,C 5,C 6) 119.99 0.000042 -0.00 119.99
|
|
35. A(C 6,C 5,H 15) 119.88 -0.000137 0.05 119.92
|
|
36. A(C 4,C 5,H 15) 120.13 0.000095 -0.05 120.09
|
|
37. A(C 7,C 6,H 16) 119.28 0.000245 -0.06 119.22
|
|
38. A(C 5,C 6,C 7) 121.05 -0.000222 0.05 121.10
|
|
39. A(C 5,C 6,H 16) 119.67 -0.000023 0.01 119.68
|
|
40. A(C 6,C 7,C 8) 119.68 0.000366 -0.08 119.60
|
|
41. A(C 8,C 7,H 17) 118.75 -0.000184 0.04 118.79
|
|
42. A(C 6,C 7,H 17) 121.57 -0.000182 0.04 121.62
|
|
43. A(O 9,C 8,C 10) 122.71 -0.000032 -0.01 122.70
|
|
44. A(C 7,C 8,C 10) 119.43 -0.000245 0.04 119.47
|
|
45. A(C 7,C 8,O 9) 117.86 0.000275 -0.02 117.83
|
|
46. A(C 8,O 9,H 18) 108.34 -0.000739 0.25 108.60
|
|
47. A(C 8,C 10,H 19) 119.63 -0.000195 0.04 119.67
|
|
48. A(C 4,C 10,H 19) 119.22 0.000287 -0.08 119.15
|
|
49. A(C 4,C 10,C 8) 121.14 -0.000093 0.03 121.18
|
|
50. D(O 11,C 1,O 0,H 12) 0.81 -0.001291 0.54 1.36
|
|
51. D(C 2,C 1,O 0,H 12) -174.90 0.003509 -4.10 -179.00
|
|
52. D(H 13,C 2,C 1,O 0) -2.33 -0.002584 2.59 0.26
|
|
53. D(C 3,C 2,C 1,O 0) 177.76 -0.002422 2.31 180.07
|
|
54. D(C 3,C 2,C 1,O 11) 2.25 0.002622 -2.46 -0.22
|
|
55. D(H 13,C 2,C 1,O 11) -177.85 0.002459 -2.18 -180.03
|
|
56. D(C 4,C 3,C 2,C 1) 179.83 -0.000359 0.40 180.23
|
|
57. D(H 14,C 3,C 2,C 1) -0.12 -0.000230 0.26 0.14
|
|
58. D(H 14,C 3,C 2,H 13) 179.98 -0.000060 -0.03 179.95
|
|
59. D(C 4,C 3,C 2,H 13) -0.07 -0.000188 0.11 0.04
|
|
60. D(C 10,C 4,C 3,H 14) 0.02 -0.000016 -0.04 -0.02
|
|
61. D(C 5,C 4,C 3,H 14) 179.80 -0.000058 0.09 179.89
|
|
62. D(C 5,C 4,C 3,C 2) -0.15 0.000071 -0.05 -0.20
|
|
63. D(C 10,C 4,C 3,C 2) -179.93 0.000113 -0.18 -180.11
|
|
64. D(C 6,C 5,C 4,C 3) -179.98 -0.000006 -0.03 -180.01
|
|
65. D(H 15,C 5,C 4,C 10) 179.86 -0.000023 0.06 179.93
|
|
66. D(H 15,C 5,C 4,C 3) 0.08 0.000020 -0.06 0.03
|
|
67. D(C 6,C 5,C 4,C 10) -0.20 -0.000049 0.09 -0.11
|
|
68. D(H 16,C 6,C 5,H 15) 0.09 0.000020 -0.06 0.03
|
|
69. D(H 16,C 6,C 5,C 4) -179.84 0.000045 -0.08 -179.93
|
|
70. D(C 7,C 6,C 5,H 15) 179.80 -0.000078 0.16 179.96
|
|
71. D(C 7,C 6,C 5,C 4) -0.13 -0.000053 0.13 -0.00
|
|
72. D(H 17,C 7,C 6,H 16) 0.10 -0.000001 0.04 0.14
|
|
73. D(H 17,C 7,C 6,C 5) -179.61 0.000096 -0.17 -179.78
|
|
74. D(C 8,C 7,C 6,H 16) -179.95 0.000002 0.00 -179.95
|
|
75. D(C 8,C 7,C 6,C 5) 0.33 0.000099 -0.21 0.12
|
|
76. D(C 10,C 8,C 7,H 17) 179.75 -0.000039 0.03 179.78
|
|
77. D(C 10,C 8,C 7,C 6) -0.19 -0.000042 0.06 -0.13
|
|
78. D(O 9,C 8,C 7,H 17) -0.77 -0.000203 0.47 -0.30
|
|
79. D(O 9,C 8,C 7,C 6) 179.29 -0.000206 0.50 179.79
|
|
80. D(H 18,O 9,C 8,C 7) 176.35 -0.000460 2.94 179.30
|
|
81. D(H 18,O 9,C 8,C 10) -4.18 -0.000631 3.39 -0.80
|
|
82. D(H 19,C 10,C 8,O 9) 0.22 0.000081 -0.24 -0.01
|
|
83. D(C 4,C 10,C 8,O 9) -179.60 0.000110 -0.29 -179.89
|
|
84. D(C 4,C 10,C 8,C 7) -0.14 -0.000060 0.16 0.02
|
|
85. D(H 19,C 10,C 4,C 5) -179.48 0.000135 -0.29 -179.77
|
|
86. D(H 19,C 10,C 4,C 3) 0.31 0.000095 -0.17 0.14
|
|
87. D(H 19,C 10,C 8,C 7) 179.68 -0.000089 0.21 179.89
|
|
88. D(C 8,C 10,C 4,C 5) 0.34 0.000106 -0.24 0.10
|
|
89. D(C 8,C 10,C 4,C 3) -179.87 0.000065 -0.12 -179.99
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.918 %)
|
|
Internal coordinates : 0.000 s ( 1.586 %)
|
|
B/P matrices and projection : 0.001 s (31.553 %)
|
|
Hessian update/contruction : 0.000 s (12.646 %)
|
|
Making the step : 0.001 s (31.469 %)
|
|
Converting the step to Cartesian: 0.000 s ( 4.090 %)
|
|
Storing new data : 0.000 s ( 1.461 %)
|
|
Checking convergence : 0.000 s ( 1.377 %)
|
|
Final printing : 0.000 s (14.900 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 7.122 s
|
|
Time for complete geometry iter : 7.672 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 7 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.580990 0.385437 -0.044353
|
|
C 3.543194 -0.497946 0.016523
|
|
C 2.237333 0.193968 -0.036299
|
|
C 1.089245 -0.525128 0.014248
|
|
C -0.282816 -0.025531 -0.029279
|
|
C -0.601503 1.348808 -0.131424
|
|
C -1.939494 1.755508 -0.168279
|
|
C -2.982104 0.821224 -0.105599
|
|
C -2.681354 -0.550618 -0.001160
|
|
O -3.721469 -1.426235 0.061735
|
|
C -1.338191 -0.963147 0.035987
|
|
O 3.717780 -1.704416 0.108917
|
|
H 5.391968 -0.168418 -0.019740
|
|
H 2.252623 1.289801 -0.119450
|
|
H 1.212886 -1.619758 0.096878
|
|
H 0.200272 2.097576 -0.182521
|
|
H -2.181493 2.825865 -0.249017
|
|
H -4.036201 1.131079 -0.137378
|
|
H -3.362804 -2.331882 0.119779
|
|
H -1.098862 -2.036187 0.119529
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.656816 0.728370 -0.083816
|
|
1 C 6.0000 0 12.011 6.695666 -0.940981 0.031224
|
|
2 C 6.0000 0 12.011 4.227946 0.366547 -0.068595
|
|
3 C 6.0000 0 12.011 2.058375 -0.992348 0.026925
|
|
4 C 6.0000 0 12.011 -0.534445 -0.048246 -0.055330
|
|
5 C 6.0000 0 12.011 -1.136676 2.548877 -0.248355
|
|
6 C 6.0000 0 12.011 -3.665112 3.317430 -0.318002
|
|
7 C 6.0000 0 12.011 -5.635360 1.551888 -0.199553
|
|
8 C 6.0000 0 12.011 -5.067025 -1.040516 -0.002192
|
|
9 O 8.0000 0 15.999 -7.032558 -2.695193 0.116661
|
|
10 C 6.0000 0 12.011 -2.528814 -1.820085 0.068005
|
|
11 O 8.0000 0 15.999 7.025585 -3.220880 0.205822
|
|
12 H 1.0000 0 1.008 10.189343 -0.318263 -0.037304
|
|
13 H 1.0000 0 1.008 4.256840 2.437370 -0.225728
|
|
14 H 1.0000 0 1.008 2.292023 -3.060898 0.183073
|
|
15 H 1.0000 0 1.008 0.378459 3.963845 -0.344915
|
|
16 H 1.0000 0 1.008 -4.122424 5.340112 -0.470573
|
|
17 H 1.0000 0 1.008 -7.627314 2.137429 -0.259608
|
|
18 H 1.0000 0 1.008 -6.354779 -4.406619 0.226349
|
|
19 H 1.0000 0 1.008 -2.076548 -3.847836 0.225877
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.364218163496 0.00000000 0.00000000
|
|
C 2 1 0 1.478786217698 111.54280639 0.00000000
|
|
C 3 2 1 1.355639928467 119.89013301 180.08401223
|
|
C 4 3 2 1.460837041839 127.80021324 180.22976994
|
|
C 5 4 3 1.414496805178 123.09609302 359.79750422
|
|
C 6 5 4 1.398922117801 119.99074066 179.98600493
|
|
C 7 6 5 1.401375220181 121.10339115 0.00000000
|
|
C 8 7 6 1.408299015938 119.59498816 0.12228366
|
|
O 9 8 7 1.361065779399 117.83372883 179.78272746
|
|
C 9 8 7 1.405577643116 119.46746280 359.87196459
|
|
O 2 1 3 1.222533403338 122.26023522 180.29793174
|
|
H 1 2 3 0.982367789987 105.17739244 181.03086173
|
|
H 3 2 1 1.099088697135 117.18882691 0.26583675
|
|
H 4 3 2 1.104684878782 115.69752712 0.13987144
|
|
H 6 5 4 1.098229362170 120.08713963 0.02484524
|
|
H 7 6 5 1.100339288352 119.67552842 180.07285333
|
|
H 8 7 6 1.099154264476 121.61823772 180.21456306
|
|
H 10 9 8 0.975810957981 108.59886914 179.29620099
|
|
H 11 9 8 1.102575081693 119.67372015 179.89073351
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.577998715929 0.00000000 0.00000000
|
|
C 2 1 0 2.794500962066 111.54280639 0.00000000
|
|
C 3 2 1 2.561788201010 119.89013301 180.08401223
|
|
C 4 3 2 2.760581935363 127.80021324 180.22976994
|
|
C 5 4 3 2.673011579092 123.09609302 359.79750422
|
|
C 6 5 4 2.643579685330 119.99074066 179.98600493
|
|
C 7 6 5 2.648215377006 121.10339115 0.00000000
|
|
C 8 7 6 2.661299454794 119.59498816 0.12228366
|
|
O 9 8 7 2.572041573316 117.83372883 179.78272746
|
|
C 9 8 7 2.656156805452 119.46746280 359.87196459
|
|
O 2 1 3 2.310253321880 122.26023522 180.29793174
|
|
H 1 2 3 1.856406085862 105.17739244 181.03086173
|
|
H 3 2 1 2.076976634473 117.18882691 0.26583675
|
|
H 4 3 2 2.087551885183 115.69752712 0.13987144
|
|
H 6 5 4 2.075352726733 120.08713963 0.02484524
|
|
H 7 6 5 2.079339909380 119.67552842 180.07285333
|
|
H 8 7 6 2.077100538791 121.61823772 180.21456306
|
|
H 10 9 8 1.844015469063 108.59886914 179.29620099
|
|
H 11 9 8 2.083564946486 119.67372015 179.89073351
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3824
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9842
|
|
la=0 lb=0: 1143 shell pairs
|
|
la=1 lb=0: 1394 shell pairs
|
|
la=1 lb=1: 446 shell pairs
|
|
la=2 lb=0: 484 shell pairs
|
|
la=2 lb=1: 301 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.61
|
|
MB left = 4087.39
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 615.004307683609 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.777e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 98032
|
|
Total number of batches ... 1543
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4902
|
|
Grids setup in 0.5 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 25.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -572.3683989148672708 0.00e+00 6.04e-04 6.90e-03 1.90e-02 0.700 0.2
|
|
2 -572.3689430517766823 -5.44e-04 5.56e-04 6.29e-03 1.46e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -572.3693582819549874 -4.15e-04 4.26e-04 4.72e-03 1.06e-02 0.700 0.1
|
|
4 -572.3696517037304830 -2.93e-04 1.04e-03 1.13e-02 7.54e-03 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -572.3703357896312127 -6.84e-04 4.14e-05 3.74e-04 2.18e-04 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -572.3703364196074972 -6.30e-07 7.42e-05 9.13e-04 1.32e-04 0.2
|
|
7 -572.3703351839693596 1.24e-06 4.94e-05 7.44e-04 3.43e-04 0.1
|
|
8 -572.3703369029545911 -1.72e-06 2.11e-05 1.70e-04 3.92e-05 0.1
|
|
9 -572.3703369003798116 2.57e-09 9.11e-06 1.03e-04 5.22e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 9 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.37033694827289 Eh -15574.98869 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 615.00430768360900 Eh 16735.11801 eV
|
|
Electronic Energy : -1187.37464463188189 Eh -32310.10669 eV
|
|
One Electron Energy: -1998.64739855087123 Eh -54385.96064 eV
|
|
Two Electron Energy: 811.27275391898922 Eh 22075.85395 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.44473125439936 Eh -31005.86745 eV
|
|
Kinetic Energy : 567.07439430612658 Eh 15430.87876 eV
|
|
Virial Ratio : 2.00933906149761
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000012278009 electrons
|
|
N(Beta) : 43.000012278009 electrons
|
|
N(Total) : 86.000024556018 electrons
|
|
E(X) : -73.860394103658 Eh
|
|
E(C) : -2.892957538181 Eh
|
|
E(XC) : -76.753351641839 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -2.5748e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.0342e-04 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 9.1144e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.1837e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 5.2233e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 5.0830e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 2.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021051335
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.391388283523
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
|
|
XC gradient ... done ( 0.6 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : 0.000261930 0.000096032 -0.000006631
|
|
2 C : 0.000277274 -0.000044622 0.000003830
|
|
3 C : 0.000303681 0.000034882 -0.000001268
|
|
4 C : 0.000167503 -0.000147030 0.000012210
|
|
5 C : 0.000032468 -0.000009047 0.000001162
|
|
6 C : -0.000023118 0.000323689 -0.000023654
|
|
7 C : -0.000164958 0.000385227 -0.000029273
|
|
8 C : -0.000290425 0.000147037 -0.000012503
|
|
9 C : -0.000295420 -0.000135931 0.000008696
|
|
10 O : -0.000288355 -0.000268536 0.000018687
|
|
11 C : -0.000130058 -0.000262778 0.000019178
|
|
12 O : 0.000189596 -0.000199292 0.000015468
|
|
13 H : 0.000029626 0.000003157 -0.000000165
|
|
14 H : 0.000091987 0.000061066 -0.000004219
|
|
15 H : 0.000054658 -0.000083681 0.000006618
|
|
16 H : 0.000015778 0.000133700 -0.000009604
|
|
17 H : -0.000035519 0.000116283 -0.000008763
|
|
18 H : -0.000107615 0.000042090 -0.000003857
|
|
19 H : -0.000070443 -0.000054754 0.000003686
|
|
20 H : -0.000018590 -0.000137491 0.000010402
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011000913
|
|
RMS gradient ... 0.0001420212
|
|
MAX gradient ... 0.0003852267
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.000779414 0.000505797 0.000827302
|
|
2 C : -0.001659221 0.000167043 -0.001019051
|
|
3 C : -0.001574273 0.000017379 0.000136195
|
|
4 C : 0.000729893 0.001043088 0.000017978
|
|
5 C : -0.000369565 0.000133090 -0.000193174
|
|
6 C : 0.000173295 -0.000596275 0.000096481
|
|
7 C : -0.000308514 -0.000349444 0.000116200
|
|
8 C : 0.000761298 -0.000223845 0.000051290
|
|
9 C : 0.000706842 0.001282721 -0.000200820
|
|
10 O : -0.000782627 -0.000269964 0.000258457
|
|
11 C : 0.000434146 0.000461780 -0.000074052
|
|
12 O : 0.000570206 -0.000531634 0.000551955
|
|
13 H : 0.000884829 -0.000266571 -0.000476049
|
|
14 H : -0.000201334 -0.000776982 0.000044090
|
|
15 H : -0.000065658 0.000094966 -0.000004810
|
|
16 H : -0.000355644 -0.000374336 0.000015953
|
|
17 H : 0.000077615 -0.000157787 0.000016711
|
|
18 H : 0.000209499 -0.000067193 -0.000129628
|
|
19 H : 0.000171811 -0.000417768 -0.000078410
|
|
20 H : -0.000182011 0.000325936 0.000043383
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000655489 -0.0001370639 -0.0004608003
|
|
|
|
Norm of the Cartesian gradient ... 0.0042008345
|
|
RMS gradient ... 0.0005423254
|
|
MAX gradient ... 0.0016592213
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.889 sec
|
|
|
|
Densities .... 0.001 sec ( 0.1%)
|
|
One electron gradient .... 0.041 sec ( 4.6%)
|
|
RI-J Coulomb gradient .... 0.210 sec ( 23.6%)
|
|
XC gradient .... 0.597 sec ( 67.2%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 20
|
|
Number of internal coordinates .... 89
|
|
Current Energy .... -572.391388284 Eh
|
|
Current gradient norm .... 0.004200835 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.467
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.999619320
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000044560 0.009617819 0.015148529 0.019052659 0.024256736
|
|
Length of the computed step .... 0.027600645
|
|
The final length of the internal step .... 0.027600645
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0029256626
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0041481390 RMS(Int)= 0.0029258319
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000022297
|
|
Previously predicted energy change .... -0.000396615
|
|
Actually observed energy change .... -0.000376426
|
|
Ratio of predicted to observed change .... 0.949096533
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0003764262 0.0000050000 NO
|
|
RMS gradient 0.0004045196 0.0001000000 NO
|
|
MAX gradient 0.0014734616 0.0003000000 NO
|
|
RMS step 0.0029256626 0.0020000000 NO
|
|
MAX step 0.0193662099 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0013 Max(Angles) 0.16
|
|
Max(Dihed) 1.11 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3642 0.001413 -0.0013 1.3629
|
|
2. B(C 2,C 1) 1.4788 0.000555 -0.0005 1.4783
|
|
3. B(C 3,C 2) 1.3556 -0.001473 0.0010 1.3567
|
|
4. B(C 4,C 3) 1.4608 -0.000595 0.0005 1.4614
|
|
5. B(C 5,C 4) 1.4145 -0.001060 0.0009 1.4154
|
|
6. B(C 6,C 5) 1.3989 -0.000413 0.0003 1.3992
|
|
7. B(C 7,C 6) 1.4014 -0.000792 0.0007 1.4021
|
|
8. B(C 8,C 7) 1.4083 -0.000806 0.0007 1.4090
|
|
9. B(O 9,C 8) 1.3611 0.000920 -0.0009 1.3602
|
|
10. B(C 10,C 8) 1.4056 -0.000452 0.0004 1.4060
|
|
11. B(C 10,C 4) 1.4132 -0.000912 0.0008 1.4140
|
|
12. B(O 11,C 1) 1.2225 0.000643 -0.0005 1.2221
|
|
13. B(H 12,O 0) 0.9824 0.000865 -0.0008 0.9816
|
|
14. B(H 13,C 2) 1.0991 -0.000778 0.0009 1.1000
|
|
15. B(H 14,C 3) 1.1047 -0.000103 0.0001 1.1048
|
|
16. B(H 15,C 5) 1.0982 -0.000517 0.0006 1.0989
|
|
17. B(H 16,C 6) 1.1003 -0.000174 0.0002 1.1006
|
|
18. B(H 17,C 7) 1.0992 -0.000216 0.0003 1.0994
|
|
19. B(H 18,O 9) 0.9758 0.000451 -0.0004 0.9754
|
|
20. B(H 19,C 10) 1.1026 -0.000352 0.0004 1.1030
|
|
21. A(C 1,O 0,H 12) 105.18 0.000577 -0.10 105.08
|
|
22. A(C 2,C 1,O 11) 126.20 0.000162 -0.00 126.19
|
|
23. A(O 0,C 1,O 11) 122.26 -0.000964 0.16 122.42
|
|
24. A(O 0,C 1,C 2) 111.54 0.000800 -0.15 111.39
|
|
25. A(C 3,C 2,H 13) 122.92 -0.000228 0.02 122.94
|
|
26. A(C 1,C 2,H 13) 117.19 0.000171 -0.02 117.17
|
|
27. A(C 1,C 2,C 3) 119.89 0.000057 -0.00 119.89
|
|
28. A(C 2,C 3,C 4) 127.80 0.000001 -0.00 127.80
|
|
29. A(C 2,C 3,H 14) 115.70 0.000054 -0.01 115.69
|
|
30. A(C 4,C 3,H 14) 116.50 -0.000055 0.01 116.51
|
|
31. A(C 5,C 4,C 10) 118.67 0.000015 0.00 118.67
|
|
32. A(C 3,C 4,C 10) 118.24 0.000071 -0.02 118.22
|
|
33. A(C 3,C 4,C 5) 123.10 -0.000085 0.01 123.11
|
|
34. A(C 4,C 5,C 6) 119.99 0.000068 -0.01 119.98
|
|
35. A(C 6,C 5,H 15) 119.92 -0.000005 -0.01 119.91
|
|
36. A(C 4,C 5,H 15) 120.09 -0.000064 0.02 120.10
|
|
37. A(C 7,C 6,H 16) 119.22 0.000084 -0.01 119.21
|
|
38. A(C 5,C 6,C 7) 121.10 -0.000091 0.01 121.11
|
|
39. A(C 5,C 6,H 16) 119.68 0.000007 -0.00 119.67
|
|
40. A(C 6,C 7,C 8) 119.59 0.000044 -0.00 119.59
|
|
41. A(C 8,C 7,H 17) 118.79 -0.000023 0.00 118.79
|
|
42. A(C 6,C 7,H 17) 121.62 -0.000021 0.00 121.62
|
|
43. A(O 9,C 8,C 10) 122.70 -0.000160 0.02 122.72
|
|
44. A(C 7,C 8,C 10) 119.47 -0.000086 0.00 119.47
|
|
45. A(C 7,C 8,O 9) 117.83 0.000245 -0.03 117.81
|
|
46. A(C 8,O 9,H 18) 108.60 -0.000019 -0.02 108.58
|
|
47. A(C 8,C 10,H 19) 119.67 -0.000135 0.02 119.69
|
|
48. A(C 4,C 10,H 19) 119.15 0.000085 -0.01 119.14
|
|
49. A(C 4,C 10,C 8) 121.18 0.000050 -0.01 121.17
|
|
50. D(O 11,C 1,O 0,H 12) 1.33 0.000610 -1.11 0.22
|
|
51. D(C 2,C 1,O 0,H 12) -178.97 0.000258 -0.92 -179.89
|
|
52. D(H 13,C 2,C 1,O 0) 0.27 0.000221 -0.18 0.08
|
|
53. D(C 3,C 2,C 1,O 0) -179.92 0.000166 -0.07 -179.99
|
|
54. D(C 3,C 2,C 1,O 11) -0.23 -0.000207 0.12 -0.11
|
|
55. D(H 13,C 2,C 1,O 11) 179.95 -0.000152 0.01 179.96
|
|
56. D(C 4,C 3,C 2,C 1) -179.77 0.000098 -0.15 -179.92
|
|
57. D(H 14,C 3,C 2,C 1) 0.14 0.000056 -0.08 0.06
|
|
58. D(H 14,C 3,C 2,H 13) 179.95 -0.000001 0.03 179.98
|
|
59. D(C 4,C 3,C 2,H 13) 0.04 0.000041 -0.04 0.00
|
|
60. D(C 10,C 4,C 3,H 14) -0.02 0.000042 -0.08 -0.10
|
|
61. D(C 5,C 4,C 3,H 14) 179.89 0.000010 -0.02 179.87
|
|
62. D(C 5,C 4,C 3,C 2) -0.20 -0.000032 0.05 -0.15
|
|
63. D(C 10,C 4,C 3,C 2) 179.89 -0.000001 -0.01 179.88
|
|
64. D(C 6,C 5,C 4,C 3) 179.99 -0.000001 0.00 179.99
|
|
65. D(H 15,C 5,C 4,C 10) 179.93 -0.000015 0.03 179.96
|
|
66. D(H 15,C 5,C 4,C 3) 0.02 0.000017 -0.03 -0.01
|
|
67. D(C 6,C 5,C 4,C 10) -0.11 -0.000032 0.06 -0.05
|
|
68. D(H 16,C 6,C 5,H 15) 0.03 0.000007 -0.01 0.02
|
|
69. D(H 16,C 6,C 5,C 4) -179.93 0.000025 -0.04 -179.97
|
|
70. D(C 7,C 6,C 5,H 15) 179.96 -0.000020 0.03 179.99
|
|
71. D(C 7,C 6,C 5,C 4) -0.00 -0.000003 0.00 -0.00
|
|
72. D(H 17,C 7,C 6,H 16) 0.14 0.000031 -0.06 0.08
|
|
73. D(H 17,C 7,C 6,C 5) -179.79 0.000058 -0.11 -179.89
|
|
74. D(C 8,C 7,C 6,H 16) -179.95 0.000015 -0.03 -179.98
|
|
75. D(C 8,C 7,C 6,C 5) 0.12 0.000042 -0.07 0.05
|
|
76. D(C 10,C 8,C 7,H 17) 179.78 -0.000061 0.12 179.90
|
|
77. D(C 10,C 8,C 7,C 6) -0.13 -0.000045 0.09 -0.04
|
|
78. D(O 9,C 8,C 7,H 17) -0.31 -0.000090 0.17 -0.13
|
|
79. D(O 9,C 8,C 7,C 6) 179.78 -0.000075 0.14 179.92
|
|
80. D(H 18,O 9,C 8,C 7) 179.30 -0.000077 -0.14 179.16
|
|
81. D(H 18,O 9,C 8,C 10) -0.80 -0.000108 -0.08 -0.88
|
|
82. D(H 19,C 10,C 8,O 9) -0.02 0.000004 -0.01 -0.02
|
|
83. D(C 4,C 10,C 8,O 9) -179.89 0.000041 -0.08 -179.97
|
|
84. D(C 4,C 10,C 8,C 7) 0.02 0.000010 -0.03 -0.01
|
|
85. D(H 19,C 10,C 4,C 5) -179.77 0.000065 -0.12 -179.89
|
|
86. D(H 19,C 10,C 4,C 3) 0.14 0.000035 -0.06 0.07
|
|
87. D(H 19,C 10,C 8,C 7) 179.89 -0.000027 0.05 179.94
|
|
88. D(C 8,C 10,C 4,C 5) 0.10 0.000029 -0.05 0.06
|
|
89. D(C 8,C 10,C 4,C 3) -179.99 -0.000002 0.01 -179.98
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 1.116 %)
|
|
Internal coordinates : 0.000 s ( 0.976 %)
|
|
B/P matrices and projection : 0.001 s (37.146 %)
|
|
Hessian update/contruction : 0.000 s (10.972 %)
|
|
Making the step : 0.001 s (32.171 %)
|
|
Converting the step to Cartesian: 0.000 s ( 3.022 %)
|
|
Storing new data : 0.000 s ( 1.023 %)
|
|
Checking convergence : 0.000 s ( 1.395 %)
|
|
Final printing : 0.000 s (12.180 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 5.494 s
|
|
Time for complete geometry iter : 6.136 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 8 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.579069 0.385860 -0.048747
|
|
C 3.544334 -0.498859 0.015566
|
|
C 2.239119 0.193124 -0.039341
|
|
C 1.089960 -0.526142 0.012427
|
|
C -0.282481 -0.025908 -0.029799
|
|
C -0.601339 1.349278 -0.132778
|
|
C -1.939683 1.756012 -0.168267
|
|
C -2.982849 0.821443 -0.103411
|
|
C -2.681965 -0.551144 0.000295
|
|
O -3.721862 -1.425751 0.062321
|
|
C -1.338415 -0.964024 0.036383
|
|
O 3.718296 -1.704890 0.108746
|
|
H 5.389814 -0.165945 -0.007250
|
|
H 2.255154 1.289833 -0.123229
|
|
H 1.213507 -1.620815 0.096236
|
|
H 0.200712 2.098597 -0.185045
|
|
H -2.181845 2.826560 -0.248890
|
|
H -4.037205 1.131602 -0.132364
|
|
H -3.363525 -2.331294 0.117681
|
|
H -1.098800 -2.037535 0.118559
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.653186 0.729170 -0.092118
|
|
1 C 6.0000 0 12.011 6.697821 -0.942708 0.029415
|
|
2 C 6.0000 0 12.011 4.231321 0.364952 -0.074343
|
|
3 C 6.0000 0 12.011 2.059727 -0.994264 0.023483
|
|
4 C 6.0000 0 12.011 -0.533812 -0.048960 -0.056312
|
|
5 C 6.0000 0 12.011 -1.136365 2.549767 -0.250915
|
|
6 C 6.0000 0 12.011 -3.665470 3.318382 -0.317978
|
|
7 C 6.0000 0 12.011 -5.636767 1.552302 -0.195418
|
|
8 C 6.0000 0 12.011 -5.068179 -1.041512 0.000558
|
|
9 O 8.0000 0 15.999 -7.033299 -2.694279 0.117769
|
|
10 C 6.0000 0 12.011 -2.529237 -1.821742 0.068754
|
|
11 O 8.0000 0 15.999 7.026561 -3.221776 0.205501
|
|
12 H 1.0000 0 1.008 10.185273 -0.313590 -0.013700
|
|
13 H 1.0000 0 1.008 4.261623 2.437431 -0.232868
|
|
14 H 1.0000 0 1.008 2.293197 -3.062897 0.181860
|
|
15 H 1.0000 0 1.008 0.379292 3.965773 -0.349684
|
|
16 H 1.0000 0 1.008 -4.123089 5.341425 -0.470333
|
|
17 H 1.0000 0 1.008 -7.629212 2.138417 -0.250132
|
|
18 H 1.0000 0 1.008 -6.356140 -4.405507 0.222384
|
|
19 H 1.0000 0 1.008 -2.076431 -3.850383 0.224043
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.362916100657 0.00000000 0.00000000
|
|
C 2 1 0 1.478324636015 111.38908589 0.00000000
|
|
C 3 2 1 1.356682950406 119.88551481 180.00739530
|
|
C 4 3 2 1.461373248801 127.80013577 180.08046166
|
|
C 5 4 3 1.415420043129 123.10951409 359.84552944
|
|
C 6 5 4 1.399234866959 119.98256196 179.98530991
|
|
C 7 6 5 1.402076811183 121.11159637 0.00000000
|
|
C 8 7 6 1.409000332761 119.59453204 0.04781608
|
|
O 9 8 7 1.360209597008 117.80581117 179.92289090
|
|
C 9 8 7 1.406022509469 119.47262126 359.95866270
|
|
O 2 1 3 1.222070439689 122.42144026 180.11412374
|
|
H 1 2 3 0.981590095402 105.07938973 180.10764511
|
|
H 3 2 1 1.100028802241 117.17024093 0.08215213
|
|
H 4 3 2 1.104806773845 115.68836138 0.06081681
|
|
H 6 5 4 1.098860974931 120.10299573 0.00000000
|
|
H 7 6 5 1.100552605848 119.67482995 180.02871254
|
|
H 8 7 6 1.099410495829 121.61847612 180.10708628
|
|
H 10 9 8 0.975436980814 108.58173980 179.16050472
|
|
H 11 9 8 1.102992650229 119.68968308 179.93741680
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.575538173753 0.00000000 0.00000000
|
|
C 2 1 0 2.793628699097 111.38908589 0.00000000
|
|
C 3 2 1 2.563759226827 119.88551481 180.00739530
|
|
C 4 3 2 2.761595219673 127.80013577 180.08046166
|
|
C 5 4 3 2.674756245977 123.10951409 359.84552944
|
|
C 6 5 4 2.644170695586 119.98256196 179.98530991
|
|
C 7 6 5 2.649541191858 121.11159637 0.00000000
|
|
C 8 7 6 2.662624751521 119.59453204 0.04781608
|
|
O 9 8 7 2.570423623077 117.80581117 179.92289090
|
|
C 9 8 7 2.656997481025 119.47262126 359.95866270
|
|
O 2 1 3 2.309378447374 122.42144026 180.11412374
|
|
H 1 2 3 1.854936456079 105.07938973 180.10764511
|
|
H 3 2 1 2.078753175660 117.17024093 0.08215213
|
|
H 4 3 2 2.087782233467 115.68836138 0.06081681
|
|
H 6 5 4 2.076546301874 120.10299573 0.00000000
|
|
H 7 6 5 2.079743021026 119.67482995 180.02871254
|
|
H 8 7 6 2.077584745875 121.61847612 180.10708628
|
|
H 10 9 8 1.843308754638 108.58173980 179.16050472
|
|
H 11 9 8 2.084354036661 119.68968308 179.93741680
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
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v1 FN, 2020, v2 2021, v3 2022-2024
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------------------------------------------------------------------------------
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----------------------
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SHARK INTEGRAL PACKAGE
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----------------------
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Number of atoms ... 20
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Number of basis functions ... 208
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Number of shells ... 96
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Maximum angular momentum ... 2
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Integral batch strategy ... SHARK/LIBINT Hybrid
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RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
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Printlevel ... 1
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Contraction scheme used ... SEGMENTED contraction
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Prescreening option ... SCHWARTZ
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Thresh ... 2.500e-11
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Tcut ... 2.500e-12
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Tpresel ... 2.500e-12
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Coulomb Range Separation ... NOT USED
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Exchange Range Separation ... NOT USED
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Multipole approximations ... NOT USED
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Finite Nucleus Model ... NOT USED
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CABS basis ... NOT available
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Auxiliary Coulomb fitting basis ... AVAILABLE
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# of basis functions in Aux-J ... 676
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# of shells in Aux-J ... 220
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Maximum angular momentum in Aux-J ... 4
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Auxiliary J/K fitting basis ... NOT available
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Auxiliary Correlation fitting basis ... NOT available
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Auxiliary 'external' fitting basis ... NOT available
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Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
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=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
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Shell pair information
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Shell pair cut-off parameter TPreSel ... 2.5e-12
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Total number of shell pairs ... 4656
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Shell pairs after pre-screening ... 3824
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Total number of primitive shell pairs ... 17200
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Primitive shell pairs kept ... 9840
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la=0 lb=0: 1143 shell pairs
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la=1 lb=0: 1394 shell pairs
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la=1 lb=1: 446 shell pairs
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la=2 lb=0: 484 shell pairs
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la=2 lb=1: 301 shell pairs
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la=2 lb=2: 56 shell pairs
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Checking whether 4 symmetric matrices of dimension 208 fit in memory
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:Max Core in MB = 4096.00
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MB in use = 8.61
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MB left = 4087.39
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MB needed = 0.66
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Data fit in memory = YES
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Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
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Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.936968041789 Eh
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Diagonalization of the overlap matrix:
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Smallest eigenvalue ... 2.791e-04
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Time for diagonalization ... 0.004 sec
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Threshold for overlap eigenvalues ... 1.000e-07
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Number of eigenvalues below threshold ... 0
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Time for construction of square roots ... 0.001 sec
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Total time needed ... 0.005 sec
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-------------------
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DFT GRID GENERATION
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-------------------
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General Integration Accuracy IntAcc ... 4.388
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Radial Grid Type RadialGrid ... OptM3 with GC (2021)
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Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
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Angular grid pruning method GridPruning ... 4 (adaptive)
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Weight generation scheme WeightScheme... mBecke (2022)
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Basis function cutoff BFCut ... 1.0000e-11
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Integration weight cutoff WCut ... 1.0000e-14
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Partially contracted basis set ... off
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Rotationally invariant grid construction ... off
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Angular grids for H and He will be reduced by one unit
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Total number of grid points ... 98031
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Total number of batches ... 1540
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Average number of points per batch ... 63
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Average number of grid points per atom ... 4902
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Grids setup in 0.4 sec
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Initializing property integral containers ... done ( 0.0 sec)
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SHARK setup successfully completed in 0.5 seconds
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Maximum memory used throughout the entire STARTUP-calculation: 25.9 MB
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************************************************************
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* Program running with 10 parallel MPI-processes *
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* working on a common directory *
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************************************************************
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Occupation numbers will be reassigned to an Aufbau configuration
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**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
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Finished Guess after 0.5 sec
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Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
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************************************************************
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* Program running with 10 parallel MPI-processes *
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* working on a common directory *
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************************************************************
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----------------------------------------D-I-I-S--------------------------------------------
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Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
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-------------------------------------------------------------------------------------------
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*** Starting incremental Fock matrix formation ***
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1 -572.3703182041849686 0.00e+00 1.15e-04 2.15e-03 4.48e-03 0.700 0.2
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*** Initializing SOSCF ***
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---------------------------------------S-O-S-C-F--------------------------------------
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Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
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--------------------------------------------------------------------------------------
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2 -572.3703327295197596 -1.45e-05 3.22e-04 6.34e-03 3.25e-03 0.2
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*** Restarting incremental Fock matrix formation ***
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3 -572.3703678515455522 -3.51e-05 6.03e-05 4.61e-04 8.58e-05 0.2
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4 -572.3703676901134259 1.61e-07 4.32e-05 3.40e-04 1.44e-04 0.2
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5 -572.3703682582126930 -5.68e-07 2.96e-05 2.88e-04 6.62e-05 0.1
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6 -572.3703681558699827 1.02e-07 1.86e-05 1.75e-04 7.89e-05 0.1
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7 -572.3703683813803309 -2.26e-07 1.45e-05 1.05e-04 2.08e-05 0.2
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8 -572.3703683513119813 3.01e-08 9.47e-06 8.54e-05 3.83e-05 0.2
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9 -572.3703683963658477 -4.51e-08 6.53e-06 5.13e-05 1.17e-05 0.2
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10 -572.3703683879664368 8.40e-09 4.37e-06 4.43e-05 1.99e-05 0.4
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**** Energy Check signals convergence ****
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*****************************************************
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* SUCCESS *
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* SCF CONVERGED AFTER 10 CYCLES *
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*****************************************************
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**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
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----------------
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TOTAL SCF ENERGY
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----------------
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Total Energy : -572.37036840290489 Eh -15574.98954 eV
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Components:
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Nuclear Repulsion : 614.93696804178944 Eh 16733.28560 eV
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Electronic Energy : -1187.30733644469433 Eh -32308.27515 eV
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One Electron Energy: -1998.51248931768237 Eh -54382.28958 eV
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Two Electron Energy: 811.20515287298804 Eh 22074.01443 eV
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Virial components:
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Potential Energy : -1139.43851663844134 Eh -31005.69834 eV
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Kinetic Energy : 567.06814823553646 Eh 15430.70880 eV
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Virial Ratio : 2.00935023450685
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DFT components:
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N(Alpha) : 43.000012777077 electrons
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N(Beta) : 43.000012777077 electrons
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N(Total) : 86.000025554153 electrons
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E(X) : -73.858889004946 Eh
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E(C) : -2.892884082285 Eh
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E(XC) : -76.751773087232 Eh
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---------------
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SCF CONVERGENCE
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---------------
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Last Energy change ... -8.3994e-09 Tolerance : 1.0000e-08
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Last MAX-Density change ... 4.4322e-05 Tolerance : 1.0000e-07
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Last RMS-Density change ... 4.3721e-06 Tolerance : 5.0000e-09
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Last DIIS Error ... 3.2510e-03 Tolerance : 5.0000e-07
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Last Orbital Gradient ... 1.9868e-05 Tolerance : 1.0000e-05
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Last Orbital Rotation ... 3.0762e-05 Tolerance : 1.0000e-05
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Total SCF time: 0 days 0 hours 0 min 2 sec
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Finished LeanSCF after 2.9 sec
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Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB
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-------------------------------------------------------------------------------
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DFT DISPERSION CORRECTION
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DFTD4 V3.4.0
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-------------------------------------------------------------------------------
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------------------------- ----------------
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Dispersion correction -0.021045836
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------------------------- ----------------
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------------------------- --------------------
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FINAL SINGLE POINT ENERGY -572.391414239215
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------------------------- --------------------
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************************************************************
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* Program running with 10 parallel MPI-processes *
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* working on a common directory *
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************************************************************
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------------------------------------------------------------------------------
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ORCA SCF GRADIENT CALCULATION
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------------------------------------------------------------------------------
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Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
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HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
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Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
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XC gradient ... done ( 0.6 sec)
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Dispersion correction ... done ( 0.0 sec)
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-------------------
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DISPERSION GRADIENT
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-------------------
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1 O : 0.000261673 0.000096363 -0.000006759
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2 C : 0.000277115 -0.000044565 0.000003977
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3 C : 0.000303908 0.000034685 -0.000001768
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4 C : 0.000167220 -0.000147299 0.000011918
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5 C : 0.000032493 -0.000009214 0.000001118
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6 C : -0.000023111 0.000324072 -0.000023874
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7 C : -0.000164692 0.000385388 -0.000029190
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8 C : -0.000290470 0.000147046 -0.000012054
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9 C : -0.000295407 -0.000136081 0.000009011
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10 O : -0.000288349 -0.000268332 0.000018673
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11 C : -0.000129915 -0.000263102 0.000019366
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12 O : 0.000189522 -0.000199222 0.000015691
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13 H : 0.000029611 0.000003068 -0.000000175
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14 H : 0.000092120 0.000060986 -0.000004443
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15 H : 0.000054545 -0.000083697 0.000006607
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16 H : 0.000015677 0.000133738 -0.000009732
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17 H : -0.000035457 0.000116212 -0.000008762
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18 H : -0.000107571 0.000042089 -0.000003626
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19 H : -0.000070375 -0.000054722 0.000003655
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20 H : -0.000018537 -0.000137415 0.000010365
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Difference to translation invariance:
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: 0.0000000000 0.0000000000 -0.0000000000
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Difference to rotation invariance:
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: 0.0000000000 0.0000000000 -0.0000000000
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Norm of the Dispersion gradient ... 0.0011001893
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RMS gradient ... 0.0001420338
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MAX gradient ... 0.0003853877
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------------------
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CARTESIAN GRADIENT
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------------------
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1 O : 0.000190894 0.000187994 0.000158320
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2 C : -0.000361073 -0.000339622 -0.000317310
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3 C : -0.000135226 0.000023325 0.000112417
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4 C : 0.000262859 0.000285152 -0.000002010
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5 C : -0.000151657 0.000034143 -0.000052414
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6 C : 0.000051453 -0.000208077 0.000027076
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7 C : -0.000118949 0.000023599 -0.000001604
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8 C : 0.000232357 -0.000177528 -0.000002340
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9 C : 0.000142835 0.000379662 -0.000041845
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10 O : -0.000313602 -0.000110928 0.000196917
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11 C : 0.000232744 0.000077295 -0.000000967
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12 O : 0.000077044 0.000071717 0.000130345
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13 H : 0.000042789 -0.000033480 -0.000061805
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14 H : -0.000112669 -0.000151128 0.000004204
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15 H : -0.000054407 0.000004883 0.000010116
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16 H : -0.000078043 -0.000052229 0.000002543
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17 H : 0.000047873 -0.000020706 0.000010832
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18 H : 0.000039630 -0.000006091 -0.000059609
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19 H : 0.000112785 -0.000049707 -0.000133849
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20 H : -0.000107638 0.000061726 0.000020983
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Difference to translation invariance:
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: 0.0000000000 -0.0000000000 0.0000000000
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Difference to rotation invariance:
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: -0.0000680783 -0.0001251594 -0.0004637192
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Norm of the Cartesian gradient ... 0.0011463212
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RMS gradient ... 0.0001479894
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MAX gradient ... 0.0003796623
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-------
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TIMINGS
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-------
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Total SCF gradient time .... 0.933 sec
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Densities .... 0.001 sec ( 0.1%)
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One electron gradient .... 0.050 sec ( 5.4%)
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RI-J Coulomb gradient .... 0.225 sec ( 24.1%)
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XC gradient .... 0.613 sec ( 65.7%)
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Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
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------------------------------------------------------------------------------
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ORCA GEOMETRY RELAXATION STEP
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------------------------------------------------------------------------------
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Reading the OPT-File .... done
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Getting information on internals .... done
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Copying old internal coords+grads .... done
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Making the new internal coordinates .... (2022 redundants) done
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Validating the new internal coordinates .... (2022 redundants) done
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Calculating the B-matrix .... done
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Calculating the G,G- and P matrices .... done
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Transforming gradient to internals .... done
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Projecting the internal gradient .... done
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Number of atoms .... 20
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Number of internal coordinates .... 89
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Current Energy .... -572.391414239 Eh
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Current gradient norm .... 0.001146321 Eh/bohr
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Maximum allowed component of the step .... 0.300
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Current trust radius .... 0.700
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Updating the Hessian (BFGS) .... done
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Forming the augmented Hessian .... done
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Diagonalizing the augmented Hessian .... done
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Last element of RFO vector .... 0.999826215
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Lowest eigenvalues of augmented Hessian:
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-0.000005677 0.009934412 0.015123900 0.019047801 0.022301318
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Length of the computed step .... 0.018645674
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The final length of the internal step .... 0.018645674
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Converting the step to Cartesian space:
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Initial RMS(Int)= 0.0019764375
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Transforming coordinates:
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Iter 0: RMS(Cart)= 0.0024358355 RMS(Int)= 1.7618434612
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done
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Storing new coordinates .... done
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The predicted energy change is .... -0.000002840
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Previously predicted energy change .... -0.000022297
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Actually observed energy change .... -0.000025956
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Ratio of predicted to observed change .... 1.164083260
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New trust radius .... 0.700000000
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.--------------------.
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----------------------|Geometry convergence|-------------------------
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Item value Tolerance Converged
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---------------------------------------------------------------------
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Energy change -0.0000259557 0.0000050000 NO
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RMS gradient 0.0000914835 0.0001000000 YES
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MAX gradient 0.0003664614 0.0003000000 NO
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RMS step 0.0019764375 0.0020000000 YES
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MAX step 0.0122397211 0.0040000000 NO
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-------------------------------------------------------------------------
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........................................................
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Max(Bonds) 0.0004 Max(Angles) 0.03
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Max(Dihed) 0.70 Max(Improp) 0.00
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---------------------------------------------------------------------
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The optimization has not yet converged - more geometry cycles are needed
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---------------------------------------------------------------------------
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Redundant Internal Coordinates
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(Angstroem and degrees)
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Definition Value dE/dq Step New-Value
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----------------------------------------------------------------------------
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1. B(C 1,O 0) 1.3629 0.000281 -0.0003 1.3626
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2. B(C 2,C 1) 1.4783 -0.000003 -0.0001 1.4782
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3. B(C 3,C 2) 1.3567 -0.000366 0.0002 1.3569
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4. B(C 4,C 3) 1.4614 -0.000107 0.0001 1.4615
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5. B(C 5,C 4) 1.4154 -0.000236 0.0002 1.4156
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6. B(C 6,C 5) 1.3992 -0.000069 0.0001 1.3993
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7. B(C 7,C 6) 1.4021 -0.000141 0.0001 1.4022
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8. B(C 8,C 7) 1.4090 -0.000241 0.0003 1.4093
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9. B(O 9,C 8) 1.3602 0.000262 -0.0004 1.3598
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10. B(C 10,C 8) 1.4060 -0.000061 0.0000 1.4061
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11. B(C 10,C 4) 1.4140 -0.000217 0.0002 1.4142
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12. B(O 11,C 1) 1.2221 -0.000054 0.0001 1.2221
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13. B(H 12,O 0) 0.9816 0.000048 -0.0000 0.9816
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14. B(H 13,C 2) 1.1000 -0.000150 0.0002 1.1002
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15. B(H 14,C 3) 1.1048 -0.000011 0.0000 1.1048
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16. B(H 15,C 5) 1.0989 -0.000094 0.0001 1.0990
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17. B(H 16,C 6) 1.1006 -0.000033 0.0001 1.1006
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18. B(H 17,C 7) 1.0994 -0.000038 0.0000 1.0995
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19. B(H 18,O 9) 0.9754 0.000085 -0.0001 0.9753
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20. B(H 19,C 10) 1.1030 -0.000080 0.0001 1.1031
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21. A(C 1,O 0,H 12) 105.08 0.000011 -0.03 105.05
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22. A(C 2,C 1,O 11) 126.19 0.000113 -0.02 126.17
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23. A(O 0,C 1,O 11) 122.42 -0.000091 0.01 122.43
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24. A(O 0,C 1,C 2) 111.39 -0.000022 0.01 111.39
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25. A(C 3,C 2,H 13) 122.94 -0.000110 0.03 122.98
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26. A(C 1,C 2,H 13) 117.17 0.000123 -0.03 117.14
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27. A(C 1,C 2,C 3) 119.89 -0.000014 -0.00 119.89
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28. A(C 2,C 3,C 4) 127.80 0.000013 -0.00 127.80
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29. A(C 2,C 3,H 14) 115.69 0.000047 -0.01 115.68
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30. A(C 4,C 3,H 14) 116.51 -0.000060 0.01 116.52
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31. A(C 5,C 4,C 10) 118.67 0.000009 0.00 118.67
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32. A(C 3,C 4,C 10) 118.22 0.000017 -0.00 118.22
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33. A(C 3,C 4,C 5) 123.11 -0.000026 0.00 123.11
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34. A(C 4,C 5,C 6) 119.98 0.000039 -0.01 119.97
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35. A(C 6,C 5,H 15) 119.91 -0.000037 0.02 119.93
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36. A(C 4,C 5,H 15) 120.10 -0.000002 -0.01 120.09
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37. A(C 7,C 6,H 16) 119.21 0.000075 -0.01 119.20
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38. A(C 5,C 6,C 7) 121.11 -0.000071 0.01 121.12
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39. A(C 5,C 6,H 16) 119.67 -0.000004 0.00 119.68
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40. A(C 6,C 7,C 8) 119.59 0.000041 -0.01 119.59
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41. A(C 8,C 7,H 17) 118.79 -0.000016 0.00 118.79
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42. A(C 6,C 7,H 17) 121.62 -0.000025 0.00 121.62
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43. A(O 9,C 8,C 10) 122.72 -0.000088 0.02 122.74
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44. A(C 7,C 8,C 10) 119.47 -0.000008 0.00 119.47
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45. A(C 7,C 8,O 9) 117.81 0.000097 -0.02 117.79
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46. A(C 8,O 9,H 18) 108.58 -0.000169 0.03 108.62
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47. A(C 8,C 10,H 19) 119.69 -0.000089 0.02 119.71
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48. A(C 4,C 10,H 19) 119.14 0.000098 -0.02 119.12
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49. A(C 4,C 10,C 8) 121.17 -0.000010 0.00 121.17
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50. D(O 11,C 1,O 0,H 12) 0.22 0.000124 -0.26 -0.04
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51. D(C 2,C 1,O 0,H 12) -179.89 -0.000007 -0.15 -180.04
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52. D(H 13,C 2,C 1,O 0) 0.08 0.000088 -0.11 -0.03
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53. D(C 3,C 2,C 1,O 0) -179.99 0.000058 -0.05 -180.05
|
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54. D(C 3,C 2,C 1,O 11) -0.11 -0.000080 0.07 -0.04
|
|
55. D(H 13,C 2,C 1,O 11) 179.96 -0.000049 0.02 179.98
|
|
56. D(C 4,C 3,C 2,C 1) -179.92 0.000053 -0.07 -179.99
|
|
57. D(H 14,C 3,C 2,C 1) 0.06 0.000036 -0.04 0.02
|
|
58. D(H 14,C 3,C 2,H 13) 179.98 0.000004 0.01 179.99
|
|
59. D(C 4,C 3,C 2,H 13) 0.00 0.000021 -0.02 -0.02
|
|
60. D(C 10,C 4,C 3,H 14) -0.10 0.000013 -0.04 -0.14
|
|
61. D(C 5,C 4,C 3,H 14) 179.87 0.000010 -0.02 179.84
|
|
62. D(C 5,C 4,C 3,C 2) -0.15 -0.000007 0.01 -0.14
|
|
63. D(C 10,C 4,C 3,C 2) 179.88 -0.000005 -0.01 179.87
|
|
64. D(C 6,C 5,C 4,C 3) 179.99 -0.000010 0.02 180.01
|
|
65. D(H 15,C 5,C 4,C 10) 179.96 -0.000005 0.02 179.97
|
|
66. D(H 15,C 5,C 4,C 3) -0.01 -0.000002 -0.00 -0.01
|
|
67. D(C 6,C 5,C 4,C 10) -0.05 -0.000013 0.04 -0.01
|
|
68. D(H 16,C 6,C 5,H 15) 0.02 -0.000000 -0.00 0.02
|
|
69. D(H 16,C 6,C 5,C 4) -179.97 0.000008 -0.03 -180.00
|
|
70. D(C 7,C 6,C 5,H 15) 179.99 -0.000005 0.02 180.02
|
|
71. D(C 7,C 6,C 5,C 4) -0.00 0.000004 0.00 -0.00
|
|
72. D(H 17,C 7,C 6,H 16) 0.08 0.000021 -0.05 0.02
|
|
73. D(H 17,C 7,C 6,C 5) -179.89 0.000026 -0.08 -179.97
|
|
74. D(C 8,C 7,C 6,H 16) -179.98 0.000008 -0.02 -180.00
|
|
75. D(C 8,C 7,C 6,C 5) 0.05 0.000013 -0.05 -0.00
|
|
76. D(C 10,C 8,C 7,H 17) 179.90 -0.000032 0.09 179.99
|
|
77. D(C 10,C 8,C 7,C 6) -0.04 -0.000019 0.06 0.02
|
|
78. D(O 9,C 8,C 7,H 17) -0.13 -0.000025 0.11 -0.02
|
|
79. D(O 9,C 8,C 7,C 6) 179.92 -0.000013 0.08 180.00
|
|
80. D(H 18,O 9,C 8,C 7) 179.16 -0.000123 0.68 179.84
|
|
81. D(H 18,O 9,C 8,C 10) -0.88 -0.000116 0.70 -0.18
|
|
82. D(H 19,C 10,C 8,O 9) -0.02 -0.000009 -0.00 -0.03
|
|
83. D(C 4,C 10,C 8,O 9) -179.97 0.000003 -0.04 -180.01
|
|
84. D(C 4,C 10,C 8,C 7) -0.01 0.000010 -0.02 -0.03
|
|
85. D(H 19,C 10,C 4,C 5) -179.89 0.000018 -0.07 -179.97
|
|
86. D(H 19,C 10,C 4,C 3) 0.07 0.000016 -0.06 0.02
|
|
87. D(H 19,C 10,C 8,C 7) 179.94 -0.000002 0.02 179.96
|
|
88. D(C 8,C 10,C 4,C 5) 0.06 0.000006 -0.03 0.02
|
|
89. D(C 8,C 10,C 4,C 3) -179.98 0.000004 -0.02 -179.99
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.936 %)
|
|
Internal coordinates : 0.000 s ( 0.893 %)
|
|
B/P matrices and projection : 0.001 s (38.239 %)
|
|
Hessian update/contruction : 0.000 s (14.802 %)
|
|
Making the step : 0.001 s (27.860 %)
|
|
Converting the step to Cartesian: 0.000 s ( 3.020 %)
|
|
Storing new data : 0.000 s ( 1.191 %)
|
|
Checking convergence : 0.000 s ( 1.234 %)
|
|
Final printing : 0.000 s (11.825 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 6.616 s
|
|
Time for complete geometry iter : 7.196 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 9 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.579199 0.385759 -0.048967
|
|
C 3.544621 -0.498563 0.016234
|
|
C 2.239459 0.193230 -0.040077
|
|
C 1.090119 -0.526243 0.011271
|
|
C -0.282455 -0.025985 -0.030797
|
|
C -0.601394 1.349424 -0.133341
|
|
C -1.939878 1.756006 -0.168228
|
|
C -2.983172 0.821424 -0.103198
|
|
C -2.682118 -0.551512 -0.000965
|
|
O -3.721961 -1.425726 0.059554
|
|
C -1.338499 -0.964343 0.034680
|
|
O 3.718295 -1.704723 0.109072
|
|
H 5.389586 -0.166268 -0.003974
|
|
H 2.256084 1.290162 -0.123720
|
|
H 1.213877 -1.620906 0.095088
|
|
H 0.200852 2.098743 -0.185314
|
|
H -2.182270 2.826617 -0.248038
|
|
H -4.037592 1.131696 -0.130373
|
|
H -3.364403 -2.330814 0.124898
|
|
H -1.098350 -2.037976 0.115288
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.653432 0.728980 -0.092533
|
|
1 C 6.0000 0 12.011 6.698363 -0.942148 0.030678
|
|
2 C 6.0000 0 12.011 4.231963 0.365151 -0.075734
|
|
3 C 6.0000 0 12.011 2.060026 -0.994455 0.021299
|
|
4 C 6.0000 0 12.011 -0.533763 -0.049105 -0.058199
|
|
5 C 6.0000 0 12.011 -1.136471 2.550041 -0.251978
|
|
6 C 6.0000 0 12.011 -3.665838 3.318371 -0.317906
|
|
7 C 6.0000 0 12.011 -5.637377 1.552266 -0.195015
|
|
8 C 6.0000 0 12.011 -5.068468 -1.042207 -0.001824
|
|
9 O 8.0000 0 15.999 -7.033486 -2.694231 0.112542
|
|
10 C 6.0000 0 12.011 -2.529396 -1.822344 0.065535
|
|
11 O 8.0000 0 15.999 7.026560 -3.221460 0.206117
|
|
12 H 1.0000 0 1.008 10.184841 -0.314202 -0.007509
|
|
13 H 1.0000 0 1.008 4.263380 2.438053 -0.233796
|
|
14 H 1.0000 0 1.008 2.293894 -3.063069 0.179690
|
|
15 H 1.0000 0 1.008 0.379556 3.966049 -0.350193
|
|
16 H 1.0000 0 1.008 -4.123893 5.341532 -0.468723
|
|
17 H 1.0000 0 1.008 -7.629943 2.138596 -0.246368
|
|
18 H 1.0000 0 1.008 -6.357801 -4.404600 0.236023
|
|
19 H 1.0000 0 1.008 -2.075581 -3.851217 0.217862
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.362581672563 0.00000000 0.00000000
|
|
C 2 1 0 1.478241476746 111.39722075 0.00000000
|
|
C 3 2 1 1.356930079395 119.88536387 179.95498401
|
|
C 4 3 2 1.461501771776 127.79933606 180.00562761
|
|
C 5 4 3 1.415622590714 123.10962154 359.85582372
|
|
C 6 5 4 1.399308654281 119.97472611 180.00707156
|
|
C 7 6 5 1.402189478934 121.12351542 0.00000000
|
|
C 8 7 6 1.409268639267 119.58744105 0.00000000
|
|
O 9 8 7 1.359847435557 117.78642150 180.00365529
|
|
C 9 8 7 1.406062135386 119.47304473 0.00000000
|
|
O 2 1 3 1.222130884640 122.42937663 179.99623695
|
|
H 1 2 3 0.981572922503 105.05058122 179.96153307
|
|
H 3 2 1 1.100242167257 117.13769336 359.97598620
|
|
H 4 3 2 1.104820600339 115.67956468 0.00000000
|
|
H 6 5 4 1.098990359602 120.09375675 0.00000000
|
|
H 7 6 5 1.100604729867 119.67710715 180.00066872
|
|
H 8 7 6 1.099459109614 121.62289957 180.02624551
|
|
H 10 9 8 0.975346894223 108.61586955 179.83660492
|
|
H 11 9 8 1.103112846291 119.71239161 179.96160284
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.574906196245 0.00000000 0.00000000
|
|
C 2 1 0 2.793471550854 111.39722075 0.00000000
|
|
C 3 2 1 2.564226232937 119.88536387 179.95498401
|
|
C 4 3 2 2.761838092898 127.79933606 180.00562761
|
|
C 5 4 3 2.675139005442 123.10962154 359.85582372
|
|
C 6 5 4 2.644310133417 119.97472611 180.00707156
|
|
C 7 6 5 2.649754103051 121.12351542 0.00000000
|
|
C 8 7 6 2.663131777339 119.58744105 0.00000000
|
|
O 9 8 7 2.569739237118 117.78642150 180.00365529
|
|
C 9 8 7 2.657072363156 119.47304473 0.00000000
|
|
O 2 1 3 2.309492671777 122.42937663 179.99623695
|
|
H 1 2 3 1.854904004004 105.05058122 179.96153307
|
|
H 3 2 1 2.079156377108 117.13769336 359.97598620
|
|
H 4 3 2 2.087808361755 115.67956468 0.00000000
|
|
H 6 5 4 2.076790803468 120.09375675 0.00000000
|
|
H 7 6 5 2.079841521147 119.67710715 180.00066872
|
|
H 8 7 6 2.077676612615 121.62289957 180.02624551
|
|
H 10 9 8 1.843138515652 108.61586955 179.83660492
|
|
H 11 9 8 2.084581174300 119.71239161 179.96160284
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3824
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9840
|
|
la=0 lb=0: 1143 shell pairs
|
|
la=1 lb=0: 1394 shell pairs
|
|
la=1 lb=1: 446 shell pairs
|
|
la=2 lb=0: 484 shell pairs
|
|
la=2 lb=1: 301 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.61
|
|
MB left = 4087.39
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.915905917772 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.794e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 98033
|
|
Total number of batches ... 1542
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4902
|
|
Grids setup in 0.5 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 25.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.5 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
1 -572.3703545539824518 0.00e+00 2.33e-04 4.63e-03 1.36e-04 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -572.3703720890828208 -1.75e-05 7.65e-05 1.03e-03 1.17e-04 0.2
|
|
3 -572.3703729452518019 -8.56e-07 4.46e-05 3.67e-04 8.02e-05 0.1
|
|
4 -572.3703725036475589 4.42e-07 3.59e-05 3.56e-04 1.61e-04 0.1
|
|
5 -572.3703730845240898 -5.81e-07 1.60e-05 1.20e-04 2.04e-05 0.1
|
|
6 -572.3703730272713983 5.73e-08 1.14e-05 9.39e-05 4.03e-05 0.1
|
|
7 -572.3703731017997143 -7.45e-08 4.74e-06 4.86e-05 8.89e-06 0.1
|
|
8 -572.3703730885422374 1.33e-08 3.27e-06 3.47e-05 1.95e-05 0.1
|
|
9 -572.3703731041487117 -1.56e-08 1.32e-06 1.27e-05 1.66e-06 0.1
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 9 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.37037310342726 Eh -15574.98967 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 614.91590591777231 Eh 16732.71247 eV
|
|
Electronic Energy : -1187.28627902119933 Eh -32307.70214 eV
|
|
One Electron Energy: -1998.47095327494708 Eh -54381.15932 eV
|
|
Two Electron Energy: 811.18467425374763 Eh 22073.45718 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.43636466135490 Eh -31005.63978 eV
|
|
Kinetic Energy : 567.06599155792765 Eh 15430.65011 eV
|
|
Virial Ratio : 2.00935408157863
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000012821617 electrons
|
|
N(Beta) : 43.000012821617 electrons
|
|
N(Total) : 86.000025643234 electrons
|
|
E(X) : -73.858417695711 Eh
|
|
E(C) : -2.892861665919 Eh
|
|
E(XC) : -76.751279361630 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 1.5606e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.2650e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.3182e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.8245e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.6580e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 8.7746e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 2.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021044370
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.391417473565
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
|
|
XC gradient ... done ( 0.6 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : 0.000261642 0.000096346 -0.000006696
|
|
2 C : 0.000277080 -0.000044517 0.000004156
|
|
3 C : 0.000303916 0.000034712 -0.000001804
|
|
4 C : 0.000167168 -0.000147324 0.000011739
|
|
5 C : 0.000032497 -0.000009264 0.000000971
|
|
6 C : -0.000023106 0.000324161 -0.000023829
|
|
7 C : -0.000164645 0.000385410 -0.000028960
|
|
8 C : -0.000290491 0.000147029 -0.000011891
|
|
9 C : -0.000295388 -0.000136145 0.000008932
|
|
10 O : -0.000288413 -0.000268257 0.000018621
|
|
11 C : -0.000129855 -0.000263196 0.000019069
|
|
12 O : 0.000189490 -0.000199184 0.000015802
|
|
13 H : 0.000029583 0.000003065 -0.000000163
|
|
14 H : 0.000092139 0.000060991 -0.000004462
|
|
15 H : 0.000054539 -0.000083692 0.000006577
|
|
16 H : 0.000015663 0.000133729 -0.000009712
|
|
17 H : -0.000035454 0.000116201 -0.000008691
|
|
18 H : -0.000107559 0.000042083 -0.000003513
|
|
19 H : -0.000070313 -0.000054729 0.000003725
|
|
20 H : -0.000018495 -0.000137419 0.000010129
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011001770
|
|
RMS gradient ... 0.0001420322
|
|
MAX gradient ... 0.0003854100
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.000027724 0.000096809 -0.000031348
|
|
2 C : -0.000140191 -0.000117541 0.000011104
|
|
3 C : 0.000063808 -0.000021891 0.000026942
|
|
4 C : 0.000152213 0.000082226 -0.000012548
|
|
5 C : -0.000089186 0.000004935 0.000000848
|
|
6 C : 0.000019292 -0.000074678 -0.000002451
|
|
7 C : -0.000069015 0.000037538 -0.000013082
|
|
8 C : 0.000055440 -0.000072372 0.000017419
|
|
9 C : 0.000004374 0.000062344 -0.000019756
|
|
10 O : -0.000081626 -0.000003198 0.000033134
|
|
11 C : 0.000097845 0.000024616 -0.000000941
|
|
12 O : 0.000030164 0.000036884 -0.000017135
|
|
13 H : -0.000019857 -0.000052147 0.000023946
|
|
14 H : -0.000041230 -0.000015723 0.000000496
|
|
15 H : -0.000045818 -0.000007107 0.000011059
|
|
16 H : 0.000001625 -0.000006790 0.000002068
|
|
17 H : 0.000026796 0.000004013 0.000003147
|
|
18 H : 0.000002866 0.000010174 -0.000020284
|
|
19 H : 0.000054093 0.000019403 -0.000020893
|
|
20 H : -0.000049317 -0.000007496 0.000008274
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000678406 -0.0001258481 -0.0004639926
|
|
|
|
Norm of the Cartesian gradient ... 0.0003864015
|
|
RMS gradient ... 0.0000498842
|
|
MAX gradient ... 0.0001522127
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.902 sec
|
|
|
|
Densities .... 0.001 sec ( 0.1%)
|
|
One electron gradient .... 0.041 sec ( 4.5%)
|
|
RI-J Coulomb gradient .... 0.217 sec ( 24.0%)
|
|
XC gradient .... 0.602 sec ( 66.8%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 20
|
|
Number of internal coordinates .... 89
|
|
Current Energy .... -572.391417474 Eh
|
|
Current gradient norm .... 0.000386401 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.999993006
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000000377 0.009067560 0.015083386 0.019038723 0.022806337
|
|
Length of the computed step .... 0.003740147
|
|
The final length of the internal step .... 0.003740147
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0003964547
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0006669042 RMS(Int)= 1.3319617094
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000000188
|
|
Previously predicted energy change .... -0.000002840
|
|
Actually observed energy change .... -0.000003234
|
|
Ratio of predicted to observed change .... 1.138981986
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000032344 0.0000050000 YES
|
|
RMS gradient 0.0000298610 0.0001000000 YES
|
|
MAX gradient 0.0001089561 0.0003000000 YES
|
|
RMS step 0.0003964547 0.0020000000 YES
|
|
MAX step 0.0023825992 0.0040000000 YES
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0001 Max(Angles) 0.03
|
|
Max(Dihed) 0.14 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
***********************HURRAY********************
|
|
*** THE OPTIMIZATION HAS CONVERGED ***
|
|
*************************************************
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
|
|
--- Optimized Parameters ---
|
|
(Angstroem and degrees)
|
|
|
|
Definition OldVal dE/dq Step FinalVal
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3626 0.000043 -0.0001 1.3625
|
|
2. B(C 2,C 1) 1.4782 -0.000082 0.0001 1.4783
|
|
3. B(C 3,C 2) 1.3569 -0.000092 0.0001 1.3570
|
|
4. B(C 4,C 3) 1.4615 0.000018 -0.0000 1.4615
|
|
5. B(C 5,C 4) 1.4156 -0.000057 0.0001 1.4157
|
|
6. B(C 6,C 5) 1.3993 0.000016 -0.0000 1.3993
|
|
7. B(C 7,C 6) 1.4022 -0.000021 0.0000 1.4022
|
|
8. B(C 8,C 7) 1.4093 -0.000061 0.0001 1.4093
|
|
9. B(O 9,C 8) 1.3598 0.000013 -0.0000 1.3598
|
|
10. B(C 10,C 8) 1.4061 0.000003 -0.0000 1.4061
|
|
11. B(C 10,C 4) 1.4142 -0.000053 0.0001 1.4143
|
|
12. B(O 11,C 1) 1.2221 -0.000038 0.0000 1.2222
|
|
13. B(H 12,O 0) 0.9816 0.000010 -0.0000 0.9815
|
|
14. B(H 13,C 2) 1.1002 -0.000014 0.0000 1.1003
|
|
15. B(H 14,C 3) 1.1048 0.000001 -0.0000 1.1048
|
|
16. B(H 15,C 5) 1.0990 -0.000005 0.0000 1.0990
|
|
17. B(H 16,C 6) 1.1006 -0.000004 0.0000 1.1006
|
|
18. B(H 17,C 7) 1.0995 0.000001 -0.0000 1.0995
|
|
19. B(H 18,O 9) 0.9753 0.000005 -0.0000 0.9753
|
|
20. B(H 19,C 10) 1.1031 -0.000001 0.0000 1.1031
|
|
21. A(C 1,O 0,H 12) 105.05 -0.000093 0.02 105.07
|
|
22. A(C 2,C 1,O 11) 126.17 0.000061 -0.01 126.16
|
|
23. A(O 0,C 1,O 11) 122.43 -0.000027 0.00 122.43
|
|
24. A(O 0,C 1,C 2) 111.40 -0.000034 0.01 111.41
|
|
25. A(C 3,C 2,H 13) 122.98 -0.000036 0.01 122.99
|
|
26. A(C 1,C 2,H 13) 117.14 0.000052 -0.01 117.13
|
|
27. A(C 1,C 2,C 3) 119.89 -0.000016 0.00 119.89
|
|
28. A(C 2,C 3,C 4) 127.80 0.000014 -0.00 127.80
|
|
29. A(C 2,C 3,H 14) 115.68 0.000039 -0.01 115.67
|
|
30. A(C 4,C 3,H 14) 116.52 -0.000053 0.01 116.53
|
|
31. A(C 5,C 4,C 10) 118.67 0.000001 -0.00 118.67
|
|
32. A(C 3,C 4,C 10) 118.22 0.000020 -0.00 118.22
|
|
33. A(C 3,C 4,C 5) 123.11 -0.000021 0.00 123.11
|
|
34. A(C 4,C 5,C 6) 119.97 0.000023 -0.00 119.97
|
|
35. A(C 6,C 5,H 15) 119.93 -0.000007 0.00 119.93
|
|
36. A(C 4,C 5,H 15) 120.09 -0.000016 0.00 120.10
|
|
37. A(C 7,C 6,H 16) 119.20 0.000041 -0.01 119.19
|
|
38. A(C 5,C 6,C 7) 121.12 -0.000034 0.01 121.13
|
|
39. A(C 5,C 6,H 16) 119.68 -0.000007 0.00 119.68
|
|
40. A(C 6,C 7,C 8) 119.59 0.000007 -0.00 119.58
|
|
41. A(C 8,C 7,H 17) 118.79 0.000003 -0.00 118.79
|
|
42. A(C 6,C 7,H 17) 121.62 -0.000011 0.00 121.63
|
|
43. A(O 9,C 8,C 10) 122.74 -0.000037 0.01 122.75
|
|
44. A(C 7,C 8,C 10) 119.47 0.000015 -0.00 119.47
|
|
45. A(C 7,C 8,O 9) 117.79 0.000022 -0.00 117.78
|
|
46. A(C 8,O 9,H 18) 108.62 -0.000109 0.03 108.64
|
|
47. A(C 8,C 10,H 19) 119.71 -0.000044 0.01 119.72
|
|
48. A(C 4,C 10,H 19) 119.12 0.000056 -0.01 119.10
|
|
49. A(C 4,C 10,C 8) 121.17 -0.000012 0.00 121.17
|
|
50. D(O 11,C 1,O 0,H 12) -0.04 -0.000020 0.01 -0.03
|
|
51. D(C 2,C 1,O 0,H 12) 179.96 -0.000013 0.01 179.97
|
|
52. D(H 13,C 2,C 1,O 0) -0.02 0.000005 -0.03 -0.05
|
|
53. D(C 3,C 2,C 1,O 0) 179.95 -0.000006 -0.00 179.95
|
|
54. D(C 3,C 2,C 1,O 11) -0.04 0.000001 -0.00 -0.04
|
|
55. D(H 13,C 2,C 1,O 11) 179.98 0.000012 -0.03 179.95
|
|
56. D(C 4,C 3,C 2,C 1) -179.99 0.000022 -0.04 -180.03
|
|
57. D(H 14,C 3,C 2,C 1) 0.02 0.000018 -0.03 -0.01
|
|
58. D(H 14,C 3,C 2,H 13) 180.00 0.000006 -0.00 179.99
|
|
59. D(C 4,C 3,C 2,H 13) -0.02 0.000010 -0.01 -0.03
|
|
60. D(C 10,C 4,C 3,H 14) -0.14 0.000002 -0.01 -0.15
|
|
61. D(C 5,C 4,C 3,H 14) 179.84 0.000006 -0.02 179.83
|
|
62. D(C 5,C 4,C 3,C 2) -0.14 0.000002 -0.01 -0.15
|
|
63. D(C 10,C 4,C 3,C 2) 179.87 -0.000002 0.00 179.87
|
|
64. D(C 6,C 5,C 4,C 3) -179.99 -0.000006 0.01 -179.98
|
|
65. D(H 15,C 5,C 4,C 10) 179.97 -0.000001 0.00 179.98
|
|
66. D(H 15,C 5,C 4,C 3) -0.01 -0.000006 0.01 0.00
|
|
67. D(C 6,C 5,C 4,C 10) -0.01 -0.000002 0.01 -0.00
|
|
68. D(H 16,C 6,C 5,H 15) 0.02 -0.000001 0.00 0.02
|
|
69. D(H 16,C 6,C 5,C 4) -180.00 -0.000001 -0.00 -180.00
|
|
70. D(C 7,C 6,C 5,H 15) -179.98 -0.000000 0.00 -179.98
|
|
71. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.00 0.00
|
|
72. D(H 17,C 7,C 6,H 16) 0.02 0.000008 -0.02 0.00
|
|
73. D(H 17,C 7,C 6,C 5) -179.97 0.000007 -0.02 -180.00
|
|
74. D(C 8,C 7,C 6,H 16) 180.00 0.000002 -0.01 179.99
|
|
75. D(C 8,C 7,C 6,C 5) -0.00 0.000001 -0.01 -0.01
|
|
76. D(C 10,C 8,C 7,H 17) 179.99 -0.000007 0.02 180.01
|
|
77. D(C 10,C 8,C 7,C 6) 0.02 -0.000001 0.01 0.02
|
|
78. D(O 9,C 8,C 7,H 17) -0.02 -0.000009 0.03 0.01
|
|
79. D(O 9,C 8,C 7,C 6) -180.00 -0.000003 0.02 -179.98
|
|
80. D(H 18,O 9,C 8,C 7) 179.84 -0.000017 0.12 179.96
|
|
81. D(H 18,O 9,C 8,C 10) -0.18 -0.000019 0.14 -0.04
|
|
82. D(H 19,C 10,C 8,O 9) -0.03 0.000000 -0.00 -0.03
|
|
83. D(C 4,C 10,C 8,O 9) 179.99 0.000002 -0.01 179.97
|
|
84. D(C 4,C 10,C 8,C 7) -0.03 0.000000 0.00 -0.03
|
|
85. D(H 19,C 10,C 4,C 5) -179.96 0.000003 -0.02 -179.98
|
|
86. D(H 19,C 10,C 4,C 3) 0.02 0.000007 -0.02 -0.00
|
|
87. D(H 19,C 10,C 8,C 7) 179.96 -0.000002 0.01 179.97
|
|
88. D(C 8,C 10,C 4,C 5) 0.02 0.000002 -0.01 0.01
|
|
89. D(C 8,C 10,C 4,C 3) -179.99 0.000006 -0.01 -180.01
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.977 %)
|
|
Internal coordinates : 0.000 s ( 1.442 %)
|
|
B/P matrices and projection : 0.001 s (37.628 %)
|
|
Hessian update/contruction : 0.000 s (12.465 %)
|
|
Making the step : 0.001 s (28.837 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.884 %)
|
|
Storing new data : 0.000 s ( 1.163 %)
|
|
Checking convergence : 0.000 s ( 1.349 %)
|
|
Final printing : 0.000 s (13.209 %)
|
|
Total time : 0.002 s
|
|
*******************************************************
|
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
|
|
*** (AFTER 9 CYCLES) ***
|
|
*******************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O 4.579374 0.385663 -0.048745
|
|
C 3.544755 -0.498489 0.016542
|
|
C 2.239493 0.193213 -0.040537
|
|
C 1.090098 -0.526312 0.010773
|
|
C -0.282443 -0.025993 -0.031257
|
|
C -0.601400 1.349489 -0.133565
|
|
C -1.939905 1.755993 -0.168112
|
|
C -2.983250 0.821444 -0.102963
|
|
C -2.682165 -0.551593 -0.001128
|
|
O -3.722041 -1.425720 0.059106
|
|
C -1.338534 -0.964391 0.034165
|
|
O 3.718244 -1.704662 0.110051
|
|
H 5.389833 -0.166187 -0.003387
|
|
H 2.256300 1.290166 -0.124288
|
|
H 1.214014 -1.620948 0.094671
|
|
H 0.200834 2.098839 -0.185567
|
|
H -2.182420 2.826602 -0.247704
|
|
H -4.037675 1.131754 -0.129482
|
|
H -3.364965 -2.330855 0.126202
|
|
H -1.098149 -2.038012 0.114320
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 8.653762 0.728797 -0.092115
|
|
1 C 6.0000 0 12.011 6.698617 -0.942008 0.031260
|
|
2 C 6.0000 0 12.011 4.232028 0.365121 -0.076604
|
|
3 C 6.0000 0 12.011 2.059986 -0.994585 0.020359
|
|
4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067
|
|
5 C 6.0000 0 12.011 -1.136481 2.550166 -0.252402
|
|
6 C 6.0000 0 12.011 -3.665889 3.318345 -0.317686
|
|
7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572
|
|
8 C 6.0000 0 12.011 -5.068556 -1.042360 -0.002132
|
|
9 O 8.0000 0 15.999 -7.033639 -2.694220 0.111694
|
|
10 C 6.0000 0 12.011 -2.529462 -1.822435 0.064563
|
|
11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966
|
|
12 H 1.0000 0 1.008 10.185309 -0.314048 -0.006401
|
|
13 H 1.0000 0 1.008 4.263790 2.438060 -0.234870
|
|
14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902
|
|
15 H 1.0000 0 1.008 0.379521 3.966232 -0.350671
|
|
16 H 1.0000 0 1.008 -4.124177 5.341504 -0.468093
|
|
17 H 1.0000 0 1.008 -7.630101 2.138705 -0.244686
|
|
18 H 1.0000 0 1.008 -6.358863 -4.404679 0.238486
|
|
19 H 1.0000 0 1.008 -2.075200 -3.851285 0.216033
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.362505843770 0.00000000 0.00000000
|
|
C 2 1 0 1.478317181348 111.40646748 0.00000000
|
|
C 3 2 1 1.357003402630 119.88778671 179.95398231
|
|
C 4 3 2 1.461489758218 127.79622906 179.96862179
|
|
C 5 4 3 1.415681191600 123.11235632 359.84878721
|
|
C 6 5 4 1.399297870519 119.97055293 180.02159930
|
|
C 7 6 5 1.402210724090 121.12999029 0.00000000
|
|
C 8 7 6 1.409344765046 119.58472313 0.00000000
|
|
O 9 8 7 1.359804752530 117.78146141 180.02324771
|
|
C 9 8 7 1.406055289521 119.47121746 0.02323475
|
|
O 2 1 3 1.222168030608 122.43200421 179.99689484
|
|
H 1 2 3 0.981549577172 105.06654953 179.97139869
|
|
H 3 2 1 1.100273191082 117.12528008 359.95063693
|
|
H 4 3 2 1.104817886097 115.67178752 0.00000000
|
|
H 6 5 4 1.099003434660 120.09534260 0.00000000
|
|
H 7 6 5 1.100615015247 119.67919029 179.99880384
|
|
H 8 7 6 1.099458577933 121.62562560 180.00208965
|
|
H 10 9 8 0.975333666133 108.64129861 179.96119198
|
|
H 11 9 8 1.103119520643 119.72239938 179.96966303
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.574762900592 0.00000000 0.00000000
|
|
C 2 1 0 2.793614611819 111.40646748 0.00000000
|
|
C 3 2 1 2.564364793770 119.88778671 179.95398231
|
|
C 4 3 2 2.761815390563 127.79622906 179.96862179
|
|
C 5 4 3 2.675249745068 123.11235632 359.84878721
|
|
C 6 5 4 2.644289755059 119.97055293 180.02159930
|
|
C 7 6 5 2.649794250577 121.12999029 0.00000000
|
|
C 8 7 6 2.663275634212 119.58472313 0.00000000
|
|
O 9 8 7 2.569658577886 117.78146141 180.02324771
|
|
C 9 8 7 2.657059426346 119.47121746 0.02323475
|
|
O 2 1 3 2.309562867482 122.43200421 179.99689484
|
|
H 1 2 3 1.854859887722 105.06654953 179.97139869
|
|
H 3 2 1 2.079215003640 117.12528008 359.95063693
|
|
H 4 3 2 2.087803232581 115.67178752 0.00000000
|
|
H 6 5 4 2.076815511747 120.09534260 0.00000000
|
|
H 7 6 5 2.079860957699 119.67919029 179.99880384
|
|
H 8 7 6 2.077675607884 121.62562560 180.00208965
|
|
H 10 9 8 1.843113518184 108.64129861 179.96119198
|
|
H 11 9 8 2.084593786997 119.72239938 179.96966303
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10C basis set group => 2
|
|
Atom 11O basis set group => 1
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
Atom 17H basis set group => 3
|
|
Atom 18H basis set group => 3
|
|
Atom 19H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10C basis set group => 2
|
|
Atom 11O basis set group => 1
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
Atom 17H basis set group => 3
|
|
Atom 18H basis set group => 3
|
|
Atom 19H basis set group => 3
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 20
|
|
Number of basis functions ... 208
|
|
Number of shells ... 96
|
|
Maximum angular momentum ... 2
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 676
|
|
# of shells in Aux-J ... 220
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 4656
|
|
Shell pairs after pre-screening ... 3824
|
|
Total number of primitive shell pairs ... 17200
|
|
Primitive shell pairs kept ... 9840
|
|
la=0 lb=0: 1143 shell pairs
|
|
la=1 lb=0: 1394 shell pairs
|
|
la=1 lb=1: 446 shell pairs
|
|
la=2 lb=0: 484 shell pairs
|
|
la=2 lb=1: 301 shell pairs
|
|
la=2 lb=2: 56 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 208 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.61
|
|
MB left = 4087.39
|
|
MB needed = 0.66
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905176910499 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.794e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.005 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 98032
|
|
Total number of batches ... 1542
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4902
|
|
Grids setup in 0.4 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.5 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 25.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... PBE
|
|
PBE kappa parameter XKappa .... 0.804000
|
|
PBE mue parameter XMuePBE .... 0.219520
|
|
Correlation Functional Correlation .... PBE
|
|
PBE beta parameter CBetaPBE .... 0.066725
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 6.400000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 676
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 86
|
|
Basis Dimension Dim .... 208
|
|
Nuclear Repulsion ENuc .... 614.9051769105 Eh
|
|
|
|
Convergence Acceleration:
|
|
AO-DIIS CNVDIIS .... on
|
|
Start iteration DIISMaxIt .... 12
|
|
Startup error DIISStart .... 0.200000
|
|
# of expansion vecs DIISMaxEq .... 5
|
|
Bias factor DIISBfac .... 1.050
|
|
Max. coefficient DIISMaxC .... 10.000
|
|
MO-DIIS CNVKDIIS .... off
|
|
Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|
Auto Start mean grad. ratio tolernc. .... 1.125000
|
|
Auto Start start iteration .... 1
|
|
Auto Start num. interpolation iter. .... 10
|
|
Max. Number of Micro iterations .... 24
|
|
Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|
Number of Davidson start vectors .... 2
|
|
Converg. threshold (grad. norm) .... 1.000e-05
|
|
Grad. Scal. Fac. for Micro threshold .... 0.100
|
|
Minimum threshold for Micro iter. .... 1.000e-02
|
|
NR start threshold (gradient norm) .... 1.000e-04
|
|
Initial trust radius .... 0.400
|
|
Minimum AH scaling param. (alpha) .... 1.000
|
|
Maximum AH scaling param. (alpha) .... 1000.000
|
|
Quad. conv. algorithm .... NR
|
|
White noise on init. David. guess .... on
|
|
Maximum white noise .... 0.010
|
|
Pseudo random numbers .... off
|
|
Inactive MOs .... canonical
|
|
Orbital update algorithm .... Taylor
|
|
Preconditioner .... Diag
|
|
Full preconditioner red. dimension .... 250
|
|
SOSCF CNVSOSCF .... on
|
|
Start iteration SOSCFMaxIt .... 150
|
|
Startup grad/error SOSCFStart .... 0.003300
|
|
Hessian update SOSCFHessUp .... L-BFGS
|
|
Autom. constraints SOSCFAutoConstrain .... off
|
|
Level Shifting CNVShift .... on
|
|
Level shift para. LevelShift .... 0.2500
|
|
Turn off err/grad. ShiftErr .... 0.0010
|
|
Zerner damping CNVZerner .... off
|
|
Static damping CNVDamp .... on
|
|
Fraction old density DampFac .... 0.7000
|
|
Max. Damping (<1) DampMax .... 0.9800
|
|
Min. Damping (>=0) DampMin .... 0.0000
|
|
Turn off err/grad. DampErr .... 0.1000
|
|
|
|
SCF Procedure:
|
|
Maximum # iterations MaxIter .... 125
|
|
SCF integral mode SCFMode .... Direct
|
|
Integral package .... SHARK and LIBINT hybrid scheme
|
|
Reset frequency DirectResetFreq .... 20
|
|
Integral Threshold Thresh .... 2.500e-11 Eh
|
|
Primitive CutOff TCut .... 2.500e-12 Eh
|
|
|
|
Convergence Tolerance:
|
|
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|
Convergence forced ConvForced .... 0
|
|
Energy Change TolE .... 1.000e-08 Eh
|
|
1-El. energy change .... 1.000e-05 Eh
|
|
Orbital Gradient TolG .... 1.000e-05
|
|
Orbital Rotation angle TolX .... 1.000e-05
|
|
DIIS Error TolErr .... 5.000e-07
|
|
|
|
---------------------
|
|
INITIAL GUESS: MOREAD
|
|
---------------------
|
|
Guess MOs are being read from file: orca.gbw
|
|
Input Geometry matches current geometry (good)
|
|
Input basis set matches current basis set (good)
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
MOs were renormalized
|
|
MOs were reorthogonalized (Cholesky)
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.0 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
1 -572.3703728188920650 0.00e+00 4.86e-05 8.10e-04 2.81e-05 0.3
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -572.3703737748492131 -9.56e-07 1.80e-05 1.81e-04 2.54e-05 0.2
|
|
3 -572.3703738255264852 -5.07e-08 1.27e-05 1.34e-04 2.92e-05 0.2
|
|
4 -572.3703737964067386 2.91e-08 1.04e-05 9.83e-05 4.60e-05 0.2
|
|
5 -572.3703738413730662 -4.50e-08 5.37e-06 5.17e-05 7.37e-06 0.2
|
|
6 -572.3703738345714100 6.80e-09 3.67e-06 3.37e-05 1.37e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 6 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -572.37037384148493 Eh -15574.98969 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 614.90517691049922 Eh 16732.42052 eV
|
|
Electronic Energy : -1187.27555075198416 Eh -32307.41021 eV
|
|
One Electron Energy: -1998.45006098303679 Eh -54380.59082 eV
|
|
Two Electron Energy: 811.17451023105252 Eh 22073.18060 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1139.43547099669058 Eh -31005.61546 eV
|
|
Kinetic Energy : 567.06509715520554 Eh 15430.62577 eV
|
|
Virial Ratio : 2.00935567488264
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000012944674 electrons
|
|
N(Beta) : 43.000012944674 electrons
|
|
N(Total) : 86.000025889348 electrons
|
|
E(X) : -73.858252774302 Eh
|
|
E(C) : -2.892849329942 Eh
|
|
E(XC) : -76.751102104244 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -6.8017e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.3656e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 3.6671e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 4.9612e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.3717e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.8391e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.801064 -511.6030
|
|
1 2.0000 -18.798350 -511.5291
|
|
2 2.0000 -18.737731 -509.8796
|
|
3 2.0000 -10.011314 -272.4217
|
|
4 2.0000 -9.969770 -271.2912
|
|
5 2.0000 -9.923788 -270.0400
|
|
6 2.0000 -9.923240 -270.0251
|
|
7 2.0000 -9.914428 -269.7853
|
|
8 2.0000 -9.914194 -269.7789
|
|
9 2.0000 -9.911623 -269.7090
|
|
10 2.0000 -9.909473 -269.6505
|
|
11 2.0000 -9.908040 -269.6115
|
|
12 2.0000 -0.993078 -27.0230
|
|
13 2.0000 -0.974118 -26.5071
|
|
14 2.0000 -0.903500 -24.5855
|
|
15 2.0000 -0.782304 -21.2876
|
|
16 2.0000 -0.725743 -19.7485
|
|
17 2.0000 -0.678253 -18.4562
|
|
18 2.0000 -0.668834 -18.1999
|
|
19 2.0000 -0.604109 -16.4387
|
|
20 2.0000 -0.569852 -15.5064
|
|
21 2.0000 -0.546910 -14.8822
|
|
22 2.0000 -0.513035 -13.9604
|
|
23 2.0000 -0.469140 -12.7659
|
|
24 2.0000 -0.468189 -12.7401
|
|
25 2.0000 -0.441514 -12.0142
|
|
26 2.0000 -0.422132 -11.4868
|
|
27 2.0000 -0.410294 -11.1647
|
|
28 2.0000 -0.394918 -10.7463
|
|
29 2.0000 -0.392242 -10.6735
|
|
30 2.0000 -0.382898 -10.4192
|
|
31 2.0000 -0.375630 -10.2214
|
|
32 2.0000 -0.357011 -9.7148
|
|
33 2.0000 -0.347237 -9.4488
|
|
34 2.0000 -0.333170 -9.0660
|
|
35 2.0000 -0.321561 -8.7501
|
|
36 2.0000 -0.319139 -8.6842
|
|
37 2.0000 -0.306949 -8.3525
|
|
38 2.0000 -0.276295 -7.5184
|
|
39 2.0000 -0.265293 -7.2190
|
|
40 2.0000 -0.225737 -6.1426
|
|
41 2.0000 -0.224387 -6.1059
|
|
42 2.0000 -0.204724 -5.5708
|
|
43 0.0000 -0.100203 -2.7267
|
|
44 0.0000 -0.041163 -1.1201
|
|
45 0.0000 -0.016041 -0.4365
|
|
46 0.0000 0.014515 0.3950
|
|
47 0.0000 0.037497 1.0203
|
|
48 0.0000 0.041616 1.1324
|
|
49 0.0000 0.047910 1.3037
|
|
50 0.0000 0.050127 1.3640
|
|
51 0.0000 0.079200 2.1551
|
|
52 0.0000 0.106975 2.9109
|
|
53 0.0000 0.111118 3.0237
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 O : -0.156605
|
|
1 C : 0.116159
|
|
2 C : -0.068308
|
|
3 C : 0.026451
|
|
4 C : 0.064702
|
|
5 C : -0.006714
|
|
6 C : 0.009074
|
|
7 C : -0.018590
|
|
8 C : 0.133894
|
|
9 O : -0.156160
|
|
10 C : -0.084089
|
|
11 O : -0.202063
|
|
12 H : 0.171842
|
|
13 H : 0.019703
|
|
14 H : 0.013983
|
|
15 H : -0.012900
|
|
16 H : 0.001416
|
|
17 H : -0.002338
|
|
18 H : 0.177248
|
|
19 H : -0.026703
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 O s : 3.690743 s : 3.690743
|
|
pz : 1.753528 p : 4.452987
|
|
px : 1.174207
|
|
py : 1.525252
|
|
dz2 : 0.001843 d : 0.012875
|
|
dxz : 0.000736
|
|
dyz : 0.002088
|
|
dx2y2 : 0.001802
|
|
dxy : 0.006406
|
|
|
|
1 C s : 3.028126 s : 3.028126
|
|
pz : 0.869759 p : 2.728745
|
|
px : 0.941973
|
|
py : 0.917013
|
|
dz2 : 0.007254 d : 0.126971
|
|
dxz : 0.011083
|
|
dyz : 0.025317
|
|
dx2y2 : 0.029311
|
|
dxy : 0.054005
|
|
|
|
2 C s : 3.215321 s : 3.215321
|
|
pz : 1.029179 p : 2.825835
|
|
px : 0.910843
|
|
py : 0.885814
|
|
dz2 : 0.002225 d : 0.027152
|
|
dxz : 0.003911
|
|
dyz : 0.002196
|
|
dx2y2 : 0.010164
|
|
dxy : 0.008655
|
|
|
|
3 C s : 3.241489 s : 3.241489
|
|
pz : 0.909482 p : 2.700417
|
|
px : 0.899503
|
|
py : 0.891432
|
|
dz2 : 0.002080 d : 0.031644
|
|
dxz : 0.007486
|
|
dyz : 0.001777
|
|
dx2y2 : 0.011736
|
|
dxy : 0.008565
|
|
|
|
4 C s : 3.043873 s : 3.043873
|
|
pz : 0.980364 p : 2.851447
|
|
px : 0.928726
|
|
py : 0.942357
|
|
dz2 : 0.002792 d : 0.039978
|
|
dxz : 0.005754
|
|
dyz : 0.006950
|
|
dx2y2 : 0.011608
|
|
dxy : 0.012873
|
|
|
|
5 C s : 3.213105 s : 3.213105
|
|
pz : 1.007776 p : 2.763140
|
|
px : 0.840470
|
|
py : 0.914895
|
|
dz2 : 0.002265 d : 0.030469
|
|
dxz : 0.004011
|
|
dyz : 0.003936
|
|
dx2y2 : 0.009160
|
|
dxy : 0.011096
|
|
|
|
6 C s : 3.176102 s : 3.176102
|
|
pz : 0.975936 p : 2.782354
|
|
px : 0.948005
|
|
py : 0.858413
|
|
dz2 : 0.002185 d : 0.032470
|
|
dxz : 0.006944
|
|
dyz : 0.002410
|
|
dx2y2 : 0.011113
|
|
dxy : 0.009818
|
|
|
|
7 C s : 3.242453 s : 3.242453
|
|
pz : 1.021500 p : 2.747049
|
|
px : 0.781474
|
|
py : 0.944074
|
|
dz2 : 0.002316 d : 0.029088
|
|
dxz : 0.002687
|
|
dyz : 0.005258
|
|
dx2y2 : 0.011222
|
|
dxy : 0.007605
|
|
|
|
8 C s : 2.974923 s : 2.974923
|
|
pz : 0.979620 p : 2.818460
|
|
px : 0.882797
|
|
py : 0.956043
|
|
dz2 : 0.005143 d : 0.072723
|
|
dxz : 0.012879
|
|
dyz : 0.011012
|
|
dx2y2 : 0.020259
|
|
dxy : 0.023430
|
|
|
|
9 O s : 3.679979 s : 3.679979
|
|
pz : 1.794283 p : 4.462585
|
|
px : 1.513870
|
|
py : 1.154432
|
|
dz2 : 0.001977 d : 0.013596
|
|
dxz : 0.002447
|
|
dyz : 0.000714
|
|
dx2y2 : 0.003239
|
|
dxy : 0.005220
|
|
|
|
10 C s : 3.279446 s : 3.279446
|
|
pz : 1.062186 p : 2.775868
|
|
px : 0.922270
|
|
py : 0.791411
|
|
dz2 : 0.002414 d : 0.028776
|
|
dxz : 0.005868
|
|
dyz : 0.002080
|
|
dx2y2 : 0.010637
|
|
dxy : 0.007777
|
|
|
|
11 O s : 3.734778 s : 3.734778
|
|
pz : 1.411179 p : 4.450170
|
|
px : 1.718322
|
|
py : 1.320669
|
|
dz2 : 0.001944 d : 0.017116
|
|
dxz : 0.000150
|
|
dyz : 0.005245
|
|
dx2y2 : 0.005727
|
|
dxy : 0.004049
|
|
|
|
12 H s : 0.762749 s : 0.762749
|
|
pz : 0.015916 p : 0.065409
|
|
px : 0.029408
|
|
py : 0.020085
|
|
|
|
13 H s : 0.957676 s : 0.957676
|
|
pz : 0.004861 p : 0.022621
|
|
px : 0.003548
|
|
py : 0.014212
|
|
|
|
14 H s : 0.963042 s : 0.963042
|
|
pz : 0.004166 p : 0.022975
|
|
px : 0.004295
|
|
py : 0.014514
|
|
|
|
15 H s : 0.990150 s : 0.990150
|
|
pz : 0.005234 p : 0.022750
|
|
px : 0.009124
|
|
py : 0.008392
|
|
|
|
16 H s : 0.976183 s : 0.976183
|
|
pz : 0.004812 p : 0.022402
|
|
px : 0.004079
|
|
py : 0.013511
|
|
|
|
17 H s : 0.979784 s : 0.979784
|
|
pz : 0.005018 p : 0.022553
|
|
px : 0.013374
|
|
py : 0.004161
|
|
|
|
18 H s : 0.754257 s : 0.754257
|
|
pz : 0.018158 p : 0.068495
|
|
px : 0.016777
|
|
py : 0.033560
|
|
|
|
19 H s : 1.003944 s : 1.003944
|
|
pz : 0.005546 p : 0.022759
|
|
px : 0.004054
|
|
py : 0.013159
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 O : -0.034118
|
|
1 C : 0.046180
|
|
2 C : -0.075343
|
|
3 C : 0.028430
|
|
4 C : -0.028059
|
|
5 C : -0.033415
|
|
6 C : -0.017558
|
|
7 C : -0.045929
|
|
8 C : 0.035652
|
|
9 O : -0.029531
|
|
10 C : -0.067318
|
|
11 O : -0.179591
|
|
12 H : 0.093128
|
|
13 H : 0.034216
|
|
14 H : 0.039949
|
|
15 H : 0.031462
|
|
16 H : 0.036607
|
|
17 H : 0.038705
|
|
18 H : 0.097171
|
|
19 H : 0.029362
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 O s : 3.450615 s : 3.450615
|
|
pz : 1.715223 p : 4.557586
|
|
px : 1.247787
|
|
py : 1.594577
|
|
dz2 : 0.004413 d : 0.025916
|
|
dxz : 0.001503
|
|
dyz : 0.002034
|
|
dx2y2 : 0.003397
|
|
dxy : 0.014569
|
|
|
|
1 C s : 2.849369 s : 2.849369
|
|
pz : 0.852968 p : 2.822576
|
|
px : 0.960970
|
|
py : 1.008637
|
|
dz2 : 0.016680 d : 0.281876
|
|
dxz : 0.020362
|
|
dyz : 0.049313
|
|
dx2y2 : 0.067737
|
|
dxy : 0.127785
|
|
|
|
2 C s : 2.890835 s : 2.890835
|
|
pz : 1.006951 p : 3.105009
|
|
px : 1.046607
|
|
py : 1.051451
|
|
dz2 : 0.006535 d : 0.079499
|
|
dxz : 0.008645
|
|
dyz : 0.004010
|
|
dx2y2 : 0.031443
|
|
dxy : 0.028866
|
|
|
|
3 C s : 2.878101 s : 2.878101
|
|
pz : 0.896383 p : 3.007016
|
|
px : 1.046666
|
|
py : 1.063966
|
|
dz2 : 0.005605 d : 0.086453
|
|
dxz : 0.015462
|
|
dyz : 0.003496
|
|
dx2y2 : 0.035789
|
|
dxy : 0.026101
|
|
|
|
4 C s : 2.851129 s : 2.851129
|
|
pz : 0.965244 p : 3.069559
|
|
px : 1.034071
|
|
py : 1.070244
|
|
dz2 : 0.007212 d : 0.107370
|
|
dxz : 0.011237
|
|
dyz : 0.014844
|
|
dx2y2 : 0.034917
|
|
dxy : 0.039161
|
|
|
|
5 C s : 2.866379 s : 2.866379
|
|
pz : 0.996064 p : 3.083135
|
|
px : 1.046948
|
|
py : 1.040123
|
|
dz2 : 0.005804 d : 0.083902
|
|
dxz : 0.008041
|
|
dyz : 0.008002
|
|
dx2y2 : 0.028910
|
|
dxy : 0.033145
|
|
|
|
6 C s : 2.868006 s : 2.868006
|
|
pz : 0.957878 p : 3.061497
|
|
px : 1.064342
|
|
py : 1.039277
|
|
dz2 : 0.005661 d : 0.088055
|
|
dxz : 0.015166
|
|
dyz : 0.004343
|
|
dx2y2 : 0.032909
|
|
dxy : 0.029975
|
|
|
|
7 C s : 2.873550 s : 2.873550
|
|
pz : 1.003567 p : 3.090949
|
|
px : 1.043120
|
|
py : 1.044263
|
|
dz2 : 0.006058 d : 0.081430
|
|
dxz : 0.004832
|
|
dyz : 0.011202
|
|
dx2y2 : 0.033589
|
|
dxy : 0.025747
|
|
|
|
8 C s : 2.846449 s : 2.846449
|
|
pz : 0.963589 p : 2.949522
|
|
px : 0.983284
|
|
py : 1.002649
|
|
dz2 : 0.011170 d : 0.168377
|
|
dxz : 0.026031
|
|
dyz : 0.021807
|
|
dx2y2 : 0.051922
|
|
dxy : 0.057448
|
|
|
|
9 O s : 3.426003 s : 3.426003
|
|
pz : 1.762722 p : 4.576849
|
|
px : 1.565783
|
|
py : 1.248345
|
|
dz2 : 0.004014 d : 0.026679
|
|
dxz : 0.002815
|
|
dyz : 0.001384
|
|
dx2y2 : 0.006972
|
|
dxy : 0.011494
|
|
|
|
10 C s : 2.873537 s : 2.873537
|
|
pz : 1.038540 p : 3.112003
|
|
px : 1.041950
|
|
py : 1.031513
|
|
dz2 : 0.006215 d : 0.081778
|
|
dxz : 0.012247
|
|
dyz : 0.003750
|
|
dx2y2 : 0.033209
|
|
dxy : 0.026356
|
|
|
|
11 O s : 3.557066 s : 3.557066
|
|
pz : 1.411438 p : 4.592417
|
|
px : 1.725901
|
|
py : 1.455079
|
|
dz2 : 0.004232 d : 0.030108
|
|
dxz : 0.000187
|
|
dyz : 0.006791
|
|
dx2y2 : 0.012330
|
|
dxy : 0.006567
|
|
|
|
12 H s : 0.737080 s : 0.737080
|
|
pz : 0.042492 p : 0.169792
|
|
px : 0.070708
|
|
py : 0.056593
|
|
|
|
13 H s : 0.895685 s : 0.895685
|
|
pz : 0.015003 p : 0.070100
|
|
px : 0.011502
|
|
py : 0.043595
|
|
|
|
14 H s : 0.891494 s : 0.891494
|
|
pz : 0.012006 p : 0.068557
|
|
px : 0.012062
|
|
py : 0.044489
|
|
|
|
15 H s : 0.900286 s : 0.900286
|
|
pz : 0.014998 p : 0.068252
|
|
px : 0.027811
|
|
py : 0.025443
|
|
|
|
16 H s : 0.897611 s : 0.897611
|
|
pz : 0.013615 p : 0.065782
|
|
px : 0.012264
|
|
py : 0.039903
|
|
|
|
17 H s : 0.892806 s : 0.892806
|
|
pz : 0.015038 p : 0.068489
|
|
px : 0.040122
|
|
py : 0.013330
|
|
|
|
18 H s : 0.730849 s : 0.730849
|
|
pz : 0.046560 p : 0.171980
|
|
px : 0.045105
|
|
py : 0.080315
|
|
|
|
19 H s : 0.902080 s : 0.902080
|
|
pz : 0.016350 p : 0.068558
|
|
px : 0.012570
|
|
py : 0.039638
|
|
|
|
|
|
|
|
*****************************
|
|
* MAYER POPULATION ANALYSIS *
|
|
*****************************
|
|
|
|
NA - Mulliken gross atomic population
|
|
ZA - Total nuclear charge
|
|
QA - Mulliken gross atomic charge
|
|
VA - Mayer's total valence
|
|
BVA - Mayer's bonded valence
|
|
FA - Mayer's free valence
|
|
|
|
ATOM NA ZA QA VA BVA FA
|
|
0 O 8.1566 8.0000 -0.1566 2.2872 2.2872 0.0000
|
|
1 C 5.8838 6.0000 0.1162 4.3622 4.3622 0.0000
|
|
2 C 6.0683 6.0000 -0.0683 3.7309 3.7309 -0.0000
|
|
3 C 5.9735 6.0000 0.0265 3.8446 3.8446 -0.0000
|
|
4 C 5.9353 6.0000 0.0647 3.8708 3.8708 0.0000
|
|
5 C 6.0067 6.0000 -0.0067 3.8055 3.8055 -0.0000
|
|
6 C 5.9909 6.0000 0.0091 3.8361 3.8361 0.0000
|
|
7 C 6.0186 6.0000 -0.0186 3.8252 3.8252 0.0000
|
|
8 C 5.8661 6.0000 0.1339 4.0004 4.0004 0.0000
|
|
9 O 8.1562 8.0000 -0.1562 2.2952 2.2952 0.0000
|
|
10 C 6.0841 6.0000 -0.0841 3.7355 3.7355 0.0000
|
|
11 O 8.2021 8.0000 -0.2021 2.3155 2.3155 0.0000
|
|
12 H 0.8282 1.0000 0.1718 1.0423 1.0423 0.0000
|
|
13 H 0.9803 1.0000 0.0197 1.0016 1.0016 -0.0000
|
|
14 H 0.9860 1.0000 0.0140 1.0206 1.0206 -0.0000
|
|
15 H 1.0129 1.0000 -0.0129 0.9890 0.9890 -0.0000
|
|
16 H 0.9986 1.0000 0.0014 0.9793 0.9793 0.0000
|
|
17 H 1.0023 1.0000 -0.0023 0.9945 0.9945 0.0000
|
|
18 H 0.8228 1.0000 0.1772 1.0123 1.0123 0.0000
|
|
19 H 1.0267 1.0000 -0.0267 0.9991 0.9991 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-O , 1-C ) : 1.2316 B( 0-O , 12-H ) : 0.9441 B( 1-C , 2-C ) : 0.9857
|
|
B( 1-C , 11-O ) : 2.0635 B( 2-C , 3-C ) : 1.7091 B( 2-C , 13-H ) : 0.9414
|
|
B( 3-C , 4-C ) : 1.0874 B( 3-C , 14-H ) : 0.9519 B( 4-C , 5-C ) : 1.3346
|
|
B( 4-C , 10-C ) : 1.3151 B( 5-C , 6-C ) : 1.3832 B( 5-C , 15-H ) : 0.9715
|
|
B( 6-C , 7-C ) : 1.3633 B( 6-C , 16-H ) : 0.9711 B( 7-C , 8-C ) : 1.3413
|
|
B( 7-C , 17-H ) : 0.9784 B( 8-C , 9-O ) : 1.2177 B( 8-C , 10-C ) : 1.2857
|
|
B( 9-O , 18-H ) : 0.9593 B( 10-C , 19-H ) : 0.9698
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 2 sec
|
|
|
|
Total time .... 2.003 sec
|
|
Sum of individual times .... 1.728 sec ( 86.3%)
|
|
|
|
SCF preparation .... 0.503 sec ( 25.1%)
|
|
Fock matrix formation .... 1.067 sec ( 53.3%)
|
|
Startup .... 0.004 sec ( 0.4% of F)
|
|
Split-RI-J .... 0.475 sec ( 44.5% of F)
|
|
XC integration .... 0.779 sec ( 73.0% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.190 sec ( 24.3% of XC)
|
|
Density eval. .... 0.123 sec ( 15.8% of XC)
|
|
XC-Functional eval. .... 0.030 sec ( 3.8% of XC)
|
|
XC-Potential eval. .... 0.138 sec ( 17.7% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.012 sec ( 0.6%)
|
|
Total Energy calculation .... 0.006 sec ( 0.3%)
|
|
Population analysis .... 0.048 sec ( 2.4%)
|
|
Orbital Transformation .... 0.014 sec ( 0.7%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.020 sec ( 1.0%)
|
|
SOSCF solution .... 0.058 sec ( 2.9%)
|
|
Finished LeanSCF after 2.1 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
The PBE functional is recognized
|
|
Active option DFTDOPT ... 5
|
|
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021043868
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -572.391417709607
|
|
------------------------- --------------------
|
|
|
|
*** OPTIMIZATION RUN DONE ***
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
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ORCA PROPERTY CALCULATIONS
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------------------------------------------------------------------------------
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GBWName ... orca.gbw
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Number of atoms ... 20
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Number of basis functions ... 208
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Max core memory ... 4096 MB
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Electric properties:
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Dipole moment ... YES
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Quadrupole moment ... NO
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Static polarizability (Dipole/Dipole) ... NO
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Static polarizability (Dipole/Quad.) ... NO
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Static polarizability (Quad./Quad.) ... NO
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Static polarizability (Velocity) ... NO
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Static hyperpolarizability ... NO
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Atomic electric properties:
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Dipole moment ... NO
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Quadrupole moment ... NO
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Static polarizability ... NO
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Choice of electric origin ... Center of mass
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Position of electric origin ... 0.415528 -0.276903 -0.039475
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General magnetic properties:
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Magnetizability ... NO
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EPR properties:
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g-Tensor (aka g-matrix) ... NO
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Zero-Field splitting spin-orbit ... NO
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Zero-field splitting spin-spin ... NO
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Hyperfine couplings ... NO ( 0 nuclei)
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Quadrupole couplings ... NO ( 0 nuclei)
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Contact density ... NO ( 0 nuclei)
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NMR properties:
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Chemical shifts ... NO ( 0 nuclei)
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Spin-rotation constants ... NO ( 0 nuclei)
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Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
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Choice of magnetic origin ... GIAO
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Position of magnetic origin ... 0.000000 0.000000 0.000000
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Properties with geometric perturbations:
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SCF Hessian ... NO
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IR spectrum ... NO
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VCD spectrum ... NO
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X-ray spectroscopy properties:
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SCF XES/XAS/RIXS spectra ... NO
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SCF SOC stabilization energy ... NO
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Diagonal Born-Oppenheimer correction ... NO
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-------------
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DIPOLE MOMENT
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-------------
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Method : SCF
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Type of density : Electron Density
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Multiplicity : 1
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Irrep : 0
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Energy : -572.3703738414849340 Eh
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Basis : AO
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X Y Z
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Electronic contribution: 2.726238191 -2.072981023 0.162592859
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Nuclear contribution : -3.114370312 2.183385096 -0.173784975
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-----------------------------------------
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Total Dipole Moment : -0.388132120 0.110404073 -0.011192115
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-----------------------------------------
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Magnitude (a.u.) : 0.403684116
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Magnitude (Debye) : 1.026083479
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--------------------
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Rotational spectrum
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--------------------
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Rotational constants in cm-1: 0.087399 0.012642 0.011044
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Rotational constants in MHz : 2620.151014 378.992516 331.100615
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Dipole components along the rotational axes:
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x,y,z [a.u.] : -0.392903 0.092657 -0.001673
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x,y,z [Debye]: -0.998680 0.235515 -0.004251
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Dipole moment calculation done in 0.0 sec
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Maximum memory used throughout the entire PROP-calculation: 9.8 MB
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--------------------------------
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SUGGESTED CITATIONS FOR THIS RUN
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--------------------------------
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Below you find a list of papers that are relevant to this ORCA run
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We neither can nor want to force you to cite these papers, but we appreciate if you do
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You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
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The only thing we kindly ask in return is that you cite our papers,
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We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
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Please note that relegating all ORCA citations to the supporting information does *not* help us.
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SI sections are not indexed - citations you put there will not count into any citation statistics
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But we need these citations in order to attract the funding resources that allow us to do what we are doing
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Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
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In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
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You can import this file easily into all common literature databanks and citation aid programs
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List of essential papers. We consider these as the minimum necessary citations
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1. Neese, F.
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Software update: the ORCA program system, version 6.0
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WIRES Comput. Molec. Sci. 2025 15(1), e70019
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doi.org/10.1002/wcms.7019
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List of papers to cite with high priority. The work reported in these papers was absolutely
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necessary for this run to complete.
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Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
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Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
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Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
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1. Neese, F.
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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
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J. Comp. Chem. 2003 24(14), 1740-1747
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doi.org/10.1002/jcc.10318
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2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
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Extension of the D3 dispersion coefficient model
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J. Chem. Phys. 2017 147 , 034112
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doi.org/10.1063/1.4993215
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3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
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A generally applicable atomic-charge dependent London dispersion correction
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J. Chem. Phys. 2019 150 , 154122
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doi.org/10.1063/1.5090222
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4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
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Extension and evaluation of the D4 London-dispersion model for periodic systems
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Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
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doi.org/10.1039/D0CP00502A
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5. Neese, F.
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The SHARK Integral Generation and Digestion System
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J. Comp. Chem. 2022 44(3), 381
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doi.org/10.1002/jcc.26942
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6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
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Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
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Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
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doi.org/10.1039/D4CP01514B
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List of suggested additional citations. These are papers that are important in the 'surrounding' of
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of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
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1. Neese, F.
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The ORCA program system
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WIRES Comput. Molec. Sci. 2012 2(1), 73-78
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doi.org/10.1002/wcms.81
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2. Neese, F.
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Software update: the ORCA program system, version 4.0
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WIRES Comput. Molec. Sci. 2018 8(1), 1-6
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doi.org/10.1002/wcms.1327
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3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
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The ORCA quantum chemistry program package
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J. Chem. Phys. 2020 152(22), 224108
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doi.org/10.1063/5.0004608
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4. Neese, F.
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Software update: The ORCA program system—Version 5.0
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WIRES Comput. Molec. Sci. 2022 12(1), e1606
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doi.org/10.1002/wcms.1606
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List of optional additional citations
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1. Neese, F.
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Approximate second-order SCF convergence for spin unrestricted wavefunctions
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Chem. Phys. Lett. 2000 325(1-3), 93-98
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doi.org/10.1016/s0009-2614(00)00662-x
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Timings for individual modules:
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Sum of individual times ... 62.675 sec (= 1.045 min)
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Startup calculation ... 11.656 sec (= 0.194 min) 18.6 %
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SCF iterations ... 35.328 sec (= 0.589 min) 56.4 %
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Property calculations ... 0.970 sec (= 0.016 min) 1.5 %
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SCF Gradient evaluation ... 14.691 sec (= 0.245 min) 23.4 %
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Geometry relaxation ... 0.031 sec (= 0.001 min) 0.0 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 1 minutes 9 seconds 283 msec
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